From 6dbd68acb12763ee6203682507a40fe3d0eb8b46 Mon Sep 17 00:00:00 2001 From: Casper Welzel Andersen Date: Wed, 1 Nov 2023 09:15:46 +0100 Subject: [PATCH] Require at min. v4.4.6 for PyCIFRW Fixes #182 Generate and update `cif-core.ttl` under ontologies. --- dic2owl/dic2owl/dic2owl.py | 2 - dic2owl/requirements.txt | 2 +- ontology/cif-core.ttl | 28010 ++++++++++++++++++++++++++++++++++- 3 files changed, 27531 insertions(+), 483 deletions(-) diff --git a/dic2owl/dic2owl/dic2owl.py b/dic2owl/dic2owl/dic2owl.py index 2bcecdb..c5f344d 100644 --- a/dic2owl/dic2owl/dic2owl.py +++ b/dic2owl/dic2owl/dic2owl.py @@ -6,8 +6,6 @@ from contextlib import redirect_stderr from os import devnull as DEVNULL from pathlib import Path - -# import textwrap import types from typing import TYPE_CHECKING import urllib.request diff --git a/dic2owl/requirements.txt b/dic2owl/requirements.txt index d5672df..8729b49 100644 --- a/dic2owl/requirements.txt +++ b/dic2owl/requirements.txt @@ -1,2 +1,2 @@ EMMOntoPy>=0.6.0,<1 -PyCifRW>=4.4.5,<5 +PyCifRW>=4.4.6,<5 diff --git a/ontology/cif-core.ttl b/ontology/cif-core.ttl index 036605d..a49dadb 100644 --- a/ontology/cif-core.ttl +++ b/ontology/cif-core.ttl @@ -1,560 +1,27610 @@ -@prefix : . +@prefix : . +@prefix cif-: . @prefix owl: . -@prefix rdf: . -@prefix xml: . -@prefix xsd: . @prefix rdfs: . -@base . +@prefix xsd: . + + a owl:Ontology ; + rdfs:comment "Generated with dic2owl from cif_core.dic"^^xsd:string ; + owl:imports . + +:_atom_analytical.analyte a owl:Class ; + :prefLabel "_atom_analytical.analyte"@en ; + cif-:_definition.id "_atom_analytical.analyte"@en ; + cif-:_definition.update "2022-11-19"@en ; + cif-:_description.text """ + Symbol of the element for which a particular composition + refers to, as given by _atom_analytical.analyte_mass_percent."""@en ; + cif-:_enumeration_set.detail "['Actinium', 'Silver', 'Aluminum', 'Americium', 'Argon', 'Arsenic', 'Astatine', 'Gold', 'Boron', 'Barium', 'Beryllium', 'Bohrium', 'Bismuth', 'Berkelium', 'Bromine', 'Carbon', 'Calcium', 'Cadmium', 'Cerium', 'Californium', 'Chlorine', 'Curium', 'Copernicium', 'Cobalt', 'Chromium', 'Cesium', 'Copper', 'Deuterium', 'Dubnium', 'Darmstadtium', 'Dysprosium', 'Erbium', 'Einsteinium', 'Europium', 'Fluorine', 'Iron', 'Flerovium', 'Fermium', 'Francium', 'Gallium', 'Gadolinium', 'Germanium', 'Hydrogen', 'Helium', 'Hafnium', 'Mercury', 'Holmium', 'Hassium', 'Iodine', 'Indium', 'Iridium', 'Potassium', 'Krypton', 'Lanthanum', 'Lithium', 'Lawrencium', 'Lutetium', 'Livermorium', 'Moscovium', 'Mendelevium', 'Magnesium', 'Manganese', 'Molybdenum', 'Meitnerium', 'Nitrogen', 'Sodium', 'Niobium', 'Neodymium', 'Neon', 'Nihonium', 'Nickel', 'Nobelium', 'Neptunium', 'Oxygen', 'Oganesson', 'Osmium', 'Phosphorus', 'Protactinium', 'Lead', 'Palladium', 'Promethium', 'Polonium', 'Praseodymium', 'Platinum', 'Plutonium', 'Radium', 'Rubidium', 'Rhenium', 'Rutherfordium', 'Roentgenium', 'Rhodium', 'Radon', 'Ruthenium', 'Sulfur', 'Antimony', 'Scandium', 'Selenium', 'Seaborgium', 'Silicon', 'Samarium', 'Tin', 'Strontium', 'Tantalum', 'Terbium', 'Technetium', 'Tellurium', 'Thorium', 'Titanium', 'Thallium', 'Thulium', 'Tennessine', 'Uranium', 'Vanadium', 'Tungsten', 'Xenon', 'Yttrium', 'Ytterbium', 'Zinc', 'Zirconium']"@en ; + cif-:_enumeration_set.state "['Ac', 'Ag', 'Al', 'Am', 'Ar', 'As', 'At', 'Au', 'B', 'Ba', 'Be', 'Bh', 'Bi', 'Bk', 'Br', 'C', 'Ca', 'Cd', 'Ce', 'Cf', 'Cl', 'Cm', 'Cn', 'Co', 'Cr', 'Cs', 'Cu', 'D', 'Db', 'Ds', 'Dy', 'Er', 'Es', 'Eu', 'F', 'Fe', 'Fl', 'Fm', 'Fr', 'Ga', 'Gd', 'Ge', 'H', 'He', 'Hf', 'Hg', 'Ho', 'Hs', 'I', 'In', 'Ir', 'K', 'Kr', 'La', 'Li', 'Lr', 'Lu', 'Lv', 'Mc', 'Md', 'Mg', 'Mn', 'Mo', 'Mt', 'N', 'Na', 'Nb', 'Nd', 'Ne', 'Nh', 'Ni', 'No', 'Np', 'O', 'Og', 'Os', 'P', 'Pa', 'Pb', 'Pd', 'Pm', 'Po', 'Pr', 'Pt', 'Pu', 'Ra', 'Rb', 'Re', 'Rf', 'Rg', 'Rh', 'Rn', 'Ru', 'S', 'Sb', 'Sc', 'Se', 'Sg', 'Si', 'Sm', 'Sn', 'Sr', 'Ta', 'Tb', 'Tc', 'Te', 'Th', 'Ti', 'Tl', 'Tm', 'Ts', 'U', 'V', 'W', 'Xe', 'Y', 'Yb', 'Zn', 'Zr']"@en ; + cif-:_name.category_id "atom_analytical"@en ; + cif-:_name.object_id "analyte"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Word . + +:_atom_analytical.analyte_mass_percent a owl:Class ; + :prefLabel "_atom_analytical.analyte_mass_percent"@en ; + cif-:_definition.id "_atom_analytical.analyte_mass_percent"@en ; + cif-:_definition.update "2022-11-19"@en ; + cif-:_description.text """ + Mass percentage of the analyte element derived from elemental analysis."""@en ; + cif-:_enumeration.range "0.0:100.0"@en ; + cif-:_name.category_id "atom_analytical"@en ; + cif-:_name.object_id "analyte_mass_percent"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_analytical.analyte_mass_percent_su a owl:Class ; + :prefLabel "_atom_analytical.analyte_mass_percent_su"@en ; + cif-:_definition.id "_atom_analytical.analyte_mass_percent_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_analytical.analyte_mass_percent."""@en ; + cif-:_name.category_id "atom_analytical"@en ; + cif-:_name.linked_item_id "_atom_analytical.analyte_mass_percent"@en ; + cif-:_name.object_id "analyte_mass_percent_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_analytical.chemical_species a owl:Class ; + :prefLabel "_atom_analytical.chemical_species"@en ; + cif-:_definition.id "_atom_analytical.chemical_species"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Chemical formula of the species for which the corresponding + _atom_analytical.chemical_species_mass_percent refers. + + The following rules apply in the construction of the formula: + + 1. Only recognized element symbols may be used. + + 2. The first element corresponds to the analyte. The remaining + elements should be given in alphabetical order by symbol. + + 3. Each element symbol is followed by a 'count' number. A count of + '1' may be omitted. + + 4. A space or parenthesis must separate each cluster of (element + symbol + count). A formula cannot begin with a paranthesis. + + 5. Where a group of elements is enclosed in parentheses, the + multiplier for the group must follow the closing parentheses. + That is, all element and group multipliers are assumed to be + printed as subscripted numbers."""@en ; + cif-:_description_example.case "['Fe2 O3', 'Li', 'Si O2', 'Ca S O4 (H2 O)2']"@en ; + cif-:_name.category_id "atom_analytical"@en ; + cif-:_name.object_id "chemical_species"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Text . + +:_atom_analytical.chemical_species_mass_percent a owl:Class ; + :prefLabel "_atom_analytical.chemical_species_mass_percent"@en ; + cif-:_definition.id "_atom_analytical.chemical_species_mass_percent"@en ; + cif-:_definition.update "2022-11-19"@en ; + cif-:_description.text """ + Mass percentage of the chemical species given in + _atom_analytical.chemical_species as derived from elemental analysis. + + This is most often used in elemental compositions determined by XRF, + where elements are reported as equivalent mass percentages of their + relevant oxide. For example: Al is reported as Al2O3, P is reported + as P2O5."""@en ; + cif-:_enumeration.range "0.0:100.0"@en ; + cif-:_name.category_id "atom_analytical"@en ; + cif-:_name.object_id "chemical_species_mass_percent"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_analytical.chemical_species_mass_percent_su a owl:Class ; + :prefLabel "_atom_analytical.chemical_species_mass_percent_su"@en ; + cif-:_definition.id "_atom_analytical.chemical_species_mass_percent_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_analytical.chemical_species_mass_percent."""@en ; + cif-:_name.category_id "atom_analytical"@en ; + cif-:_name.linked_item_id "_atom_analytical.chemical_species_mass_percent"@en ; + cif-:_name.object_id "chemical_species_mass_percent_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_analytical.id a owl:Class ; + :prefLabel "_atom_analytical.id"@en ; + cif-:_definition.id "_atom_analytical.id"@en ; + cif-:_definition.update "2022-11-18"@en ; + cif-:_description.text """ + Arbitrary label uniquely identifying a single composition value."""@en ; + cif-:_name.category_id "atom_analytical"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL, + cif-:Assigned, + cif-:Key, + cif-:Single, + cif-:Word . + +:_atom_analytical.meas_id a owl:Class ; + :prefLabel "_atom_analytical.meas_id"@en ; + cif-:_definition.id "_atom_analytical.meas_id"@en ; + cif-:_definition.update "2022-11-18"@en ; + cif-:_description.text """ + Arbitrary label identifying the source of an elemental composition. + This code must match the _atom_analytical_source.id of the associated + technique in the analytical source list."""@en ; + cif-:_name.category_id "atom_analytical"@en ; + cif-:_name.linked_item_id "_atom_analytical_source.id"@en ; + cif-:_name.object_id "meas_id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_atom_analytical_mass_loss.id a owl:Class ; + :prefLabel "_atom_analytical_mass_loss.id"@en ; + cif-:_definition.id "_atom_analytical_mass_loss.id"@en ; + cif-:_definition.update "2022-11-21"@en ; + cif-:_description.text """ + Arbitrary label uniquely identifying the source of an elemental + composition value. This value is used by _atom_analytical.meas_id + to link individual composition values to their corresponding + technique of determination."""@en ; + cif-:_name.category_id "atom_analytical_mass_loss"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL_MASS_LOSS, + cif-:Assigned, + cif-:Key, + cif-:Single, + cif-:Word . + +:_atom_analytical_mass_loss.meas_id a owl:Class ; + :prefLabel "_atom_analytical_mass_loss.meas_id"@en ; + cif-:_definition.id "_atom_analytical_mass_loss.meas_id"@en ; + cif-:_definition.update "2022-11-18"@en ; + cif-:_description.text """ + Arbitrary label identifying the source of an elemental composition. + This code must match the _atom_analytical_source.id of the associated + technique in the analytical source list."""@en ; + cif-:_name.category_id "atom_analytical_mass_loss"@en ; + cif-:_name.linked_item_id "_atom_analytical_source.id"@en ; + cif-:_name.object_id "meas_id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL_MASS_LOSS, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_atom_analytical_mass_loss.percent a owl:Class ; + :prefLabel "_atom_analytical_mass_loss.percent"@en ; + cif-:_definition.id "_atom_analytical_mass_loss.percent"@en ; + cif-:_definition.update "2022-11-21"@en ; + cif-:_description.text """ + Mass lost by the specimen during specimen preparation expressed + as a percentage. The temperature at which the mass loss was recorded + is given by _atom_analytical_mass_loss.temperature. A mass gain + is represented by a negative value. + + This data name would be used to record mass loss on drying, or mass + loss on ignition, during, for example, fusion bead preparation for + XRF analysis."""@en ; + cif-:_description_example.case "['12.5', '-7.2']"@en ; + cif-:_description_example.detail "['\\n Represents a mass loss of 12.5 wt% upon exposure of the specimen\\n to the temperature given in _atom_analytical_mass_loss.temperature.', '\\n Represents a mass gain of 7.2 wt% upon exposure of the specimen\\n to the temperature given in _atom_analytical_mass_loss.temperature.']"@en ; + cif-:_name.category_id "atom_analytical_mass_loss"@en ; + cif-:_name.object_id "percent"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL_MASS_LOSS, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_analytical_mass_loss.percent_su a owl:Class ; + :prefLabel "_atom_analytical_mass_loss.percent_su"@en ; + cif-:_definition.id "_atom_analytical_mass_loss.percent_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_analytical_mass_loss.percent."""@en ; + cif-:_name.category_id "atom_analytical_mass_loss"@en ; + cif-:_name.linked_item_id "_atom_analytical_mass_loss.percent"@en ; + cif-:_name.object_id "percent_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL_MASS_LOSS, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_analytical_mass_loss.special_details a owl:Class ; + :prefLabel "_atom_analytical_mass_loss.special_details"@en ; + cif-:_definition.id "_atom_analytical_mass_loss.special_details"@en ; + cif-:_definition.update "2022-11-21"@en ; + cif-:_description.text """ + Text describing the conditions under which the data were collected + that are not able to be captured using other data names + within the ATOM_ANALYTICAL_MASS_LOSS category."""@en ; + cif-:_name.category_id "atom_analytical_mass_loss"@en ; + cif-:_name.object_id "special_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL_MASS_LOSS, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_atom_analytical_mass_loss.temperature a owl:Class ; + :prefLabel "_atom_analytical_mass_loss.temperature"@en ; + cif-:_definition.id "_atom_analytical_mass_loss.temperature"@en ; + cif-:_definition.update "2022-11-21"@en ; + cif-:_description.text """ + The temperature, in kelvin, at which the mass loss was recorded + as given by _atom_analytical_mass_loss.percent. + + This would be used to record the temperature of drying or ignition, + during, for example, fusion bead preparation for XRF analysis."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "atom_analytical_mass_loss"@en ; + cif-:_name.object_id "temperature"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL_MASS_LOSS, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_atom_analytical_mass_loss.temperature_su a owl:Class ; + :prefLabel "_atom_analytical_mass_loss.temperature_su"@en ; + cif-:_definition.id "_atom_analytical_mass_loss.temperature_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_analytical_mass_loss.temperature."""@en ; + cif-:_name.category_id "atom_analytical_mass_loss"@en ; + cif-:_name.linked_item_id "_atom_analytical_mass_loss.temperature"@en ; + cif-:_name.object_id "analysis_temperature_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL_MASS_LOSS, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_analytical_source.equipment_make a owl:Class ; + :prefLabel "_atom_analytical_source.equipment_make"@en ; + cif-:_definition.id "_atom_analytical_source.equipment_make"@en ; + cif-:_definition.update "2022-11-18"@en ; + cif-:_description.text """ + The make, model or name of the equipment used to determine the + elemental composition."""@en ; + cif-:_description_example.case "['Bruker', 'ELEMISSION', 'Thermo Fisher Scientific']"@en ; + cif-:_name.category_id "atom_analytical_source"@en ; + cif-:_name.object_id "equipment_make"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL_SOURCE, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_atom_analytical_source.id a owl:Class ; + :prefLabel "_atom_analytical_source.id"@en ; + cif-:_definition.id "_atom_analytical_source.id"@en ; + cif-:_definition.update "2022-11-18"@en ; + cif-:_description.text """ + Arbitrary label uniquely identifying the source of an elemental + composition value. This value is used by _atom_analytical.meas_id + to link individual composition values to their corresponding + technique of determination."""@en ; + cif-:_name.category_id "atom_analytical_source"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL_SOURCE, + cif-:Assigned, + cif-:Key, + cif-:Single, + cif-:Word . + +:_atom_analytical_source.special_details a owl:Class ; + :prefLabel "_atom_analytical_source.special_details"@en ; + cif-:_definition.id "_atom_analytical_source.special_details"@en ; + cif-:_definition.update "2022-11-18"@en ; + cif-:_description.text """ + Text describing the equipment or conditions under which the + data were collected that are not able to be captured using + _atom_analytical_source.equipment_make or + _atom_analytical_source.technique."""@en ; + cif-:_description_example.case "['\\n XRF utilising a WDS detector system calibrated for the analysis\\n of iron ores.', '\\n Laser Induced Breakdown Spectroscopy. Measurements carried out\\n by commercial laboratory, report #P90.', '\\n Detector calibrated following Smith (2018).']"@en ; + cif-:_name.category_id "atom_analytical_source"@en ; + cif-:_name.object_id "special_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL_SOURCE, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_atom_analytical_source.technique a owl:Class ; + :prefLabel "_atom_analytical_source.technique"@en ; + cif-:_definition.id "_atom_analytical_source.technique"@en ; + cif-:_definition.update "2022-11-18"@en ; + cif-:_description.text """ + Succinct text or acronym describing the experimental technique used + to find the elemental composition. + + If further details are required to properly describe the experimental + technique, or the given acronym is not in common use, use + _atom_analytical_source.special_details."""@en ; + cif-:_description_example.case "['XRF', 'LIBS', 'ICP OES']"@en ; + cif-:_name.category_id "atom_analytical_source"@en ; + cif-:_name.object_id "technique"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :ATOM_ANALYTICAL_SOURCE, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_atom_scat_versus_stol.atom_type a owl:Class ; + :prefLabel "_atom_scat_versus_stol.atom_type"@en ; + cif-:_definition.id "_atom_scat_versus_stol.atom_type"@en ; + cif-:_definition.update "2023-07-05"@en ; + cif-:_description.text """ + The identity of the atom specie(s) representing this atom type. + See _atom_type.symbol for further details."""@en ; + cif-:_name.category_id "atom_scat_versus_stol"@en ; + cif-:_name.linked_item_id "_atom_type.symbol"@en ; + cif-:_name.object_id "atom_type"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SCAT_VERSUS_STOL, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_atom_scat_versus_stol.scat_value a owl:Class ; + :prefLabel "_atom_scat_versus_stol.scat_value"@en ; + cif-:_definition.id "_atom_scat_versus_stol.scat_value"@en ; + cif-:_definition.update "2023-07-05"@en ; + cif-:_description.text """ + The value of the scattering factor of a particular atom type at a particular + stol value."""@en ; + cif-:_name.category_id "atom_scat_versus_stol"@en ; + cif-:_name.object_id "scat_value"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "electrons"@en ; + rdfs:subClassOf :ATOM_SCAT_VERSUS_STOL, + cif-:Assigned, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_scat_versus_stol.scat_value_su a owl:Class ; + :prefLabel "_atom_scat_versus_stol.scat_value_su"@en ; + cif-:_definition.id "_atom_scat_versus_stol.scat_value_su"@en ; + cif-:_definition.update "2023-07-05"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_scat_versus_stol.scat_value."""@en ; + cif-:_name.category_id "atom_scat_versus_stol"@en ; + cif-:_name.linked_item_id "_atom_scat_versus_stol.scat_value"@en ; + cif-:_name.object_id "scat_value_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "electrons"@en ; + rdfs:subClassOf :ATOM_SCAT_VERSUS_STOL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_scat_versus_stol.stol_value a owl:Class ; + :prefLabel "_atom_scat_versus_stol.stol_value"@en ; + cif-:_definition.id "_atom_scat_versus_stol.stol_value"@en ; + cif-:_definition.update "2023-07-05"@en ; + cif-:_description.text """ + The value of sin(θ)/λ (sin theta over lambda, stol) to which the + accompanying atom symbol and scattering factor value correspond to. + + A regularly spaced grid is strongly recommended."""@en ; + cif-:_name.category_id "atom_scat_versus_stol"@en ; + cif-:_name.object_id "stol_value"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SCAT_VERSUS_STOL, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_site.ADP_type a owl:Class ; + :prefLabel "_atom_site.ADP_type"@en ; + cif-:_alias.definition_id "['_atom_site_ADP_type', '_atom_site_thermal_displace_type', '_atom_site.thermal_displace_type']"@en ; + cif-:_definition.id "_atom_site.ADP_type"@en ; + cif-:_definition.update "2021-09-24"@en ; + cif-:_description.text """ + Code for type of atomic displacement parameters used for the site."""@en ; + cif-:_enumeration_set.detail "['Anisotropic Uij.', 'Isotropic U.', 'Overall U.', 'Multipole expansion U.', 'Anisotropic Bij.', 'Isotropic B.', 'Overall B.', 'Anisotropic betaij.']"@en ; + cif-:_enumeration_set.state "['Uani', 'Uiso', 'Uovl', 'Umpe', 'Bani', 'Biso', 'Bovl', 'betaani']"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "ADP_type"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_atom_site.B_equiv_geom_mean a owl:Class ; + :prefLabel "_atom_site.B_equiv_geom_mean"@en ; + cif-:_alias.definition_id "_atom_site_B_equiv_geom_mean"@en ; + cif-:_definition.id "_atom_site.B_equiv_geom_mean"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Equivalent isotropic atomic displacement parameter, B(equiv), + in angstroms squared, calculated as the geometric mean of + the anisotropic atomic displacement parameters. + + B(equiv) = (B~i~ B~j~ B~k~)^1/3^ + + B~n~ = the principal components of the orthogonalised B^ij^ + + The IUCr Commission on Nomenclature recommends against the use + of B for reporting atomic displacement parameters. U, being + directly proportional to B, is preferred."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "B_equiv_geom_mean"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site.B_equiv_geom_mean_su a owl:Class ; + :prefLabel "_atom_site.B_equiv_geom_mean_su"@en ; + cif-:_alias.definition_id "['_atom_site_B_equiv_geom_mean_su', '_atom_site.B_equiv_geom_mean_esd']"@en ; + cif-:_definition.id "_atom_site.B_equiv_geom_mean_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the equivalent isotropic atomic displacement + parameter, B(equiv), in angstroms squared, calculated as the geometric + mean of the anisotropic atomic displacement parameters."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_site.B_equiv_geom_mean"@en ; + cif-:_name.object_id "B_equiv_geom_mean_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site.B_iso_or_equiv a owl:Class ; + :prefLabel "_atom_site.B_iso_or_equiv"@en ; + cif-:_alias.definition_id "_atom_site_B_iso_or_equiv"@en ; + cif-:_definition.id "_atom_site.B_iso_or_equiv"@en ; + cif-:_definition.update "2023-01-16"@en ; + cif-:_description.text """ + Isotropic atomic displacement parameter, or equivalent isotropic + atomic displacement parameter, B(equiv), in angstroms squared, + calculated from anisotropic atomic displacement parameters. + + B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~.a~j~)] + + a = the real-space cell vectors + a* = the reciprocal-space cell lengths + B^ij^ = 8 π^2^ U^ij^ + Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. + + The IUCr Commission on Nomenclature recommends against the use + of B for reporting atomic displacement parameters. U, being + directly proportional to B, is preferred."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "B_iso_or_equiv"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site.B_iso_or_equiv_su a owl:Class ; + :prefLabel "_atom_site.B_iso_or_equiv_su"@en ; + cif-:_alias.definition_id "['_atom_site_B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv_esd']"@en ; + cif-:_definition.id "_atom_site.B_iso_or_equiv_su"@en ; + cif-:_definition.update "2023-01-16"@en ; + cif-:_description.text """ + Standard uncertainty of the isotropic atomic displacement parameter, + or equivalent isotropic atomic displacement parameter, B(equiv), + in angstroms squared, calculated from anisotropic atomic displacement + parameters."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_site.B_iso_or_equiv"@en ; + cif-:_name.object_id "B_iso_or_equiv_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site.Cartn_x a owl:Class ; + :prefLabel "_atom_site.Cartn_x"@en ; + cif-:_alias.definition_id "_atom_site_Cartn_x"@en ; + cif-:_definition.id "_atom_site.Cartn_x"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The atom site coordinates in angstroms specified according to a + set of orthogonal Cartesian axes related to the cell axes as + specified by the _atom_sites_Cartn_transform.axes description."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "Cartn_x"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site.Cartn_x_su a owl:Class ; + :prefLabel "_atom_site.Cartn_x_su"@en ; + cif-:_alias.definition_id "['_atom_site_Cartn_x_su', '_atom_site.Cartn_x_esd']"@en ; + cif-:_definition.id "_atom_site.Cartn_x_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty values of the atom site coordinates + in angstroms specified according to a + set of orthogonal Cartesian axes related to the cell axes as + specified by the _atom_sites_Cartn_transform.axes description."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_site.Cartn_x"@en ; + cif-:_name.object_id "Cartn_x_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site.Cartn_xyz a owl:Class ; + :prefLabel "_atom_site.Cartn_xyz"@en ; + cif-:_definition.id "_atom_site.Cartn_xyz"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + Vector of Cartesian (orthogonal angstrom) atom site coordinates."""@en ; + cif-:_method.expression """ + With a as atom_site + + _atom_site.Cartn_xyz = [a.Cartn_x, a.Cartn_y, a.Cartn_z]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "Cartn_xyz"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_atom_site.Cartn_xyz_su a owl:Class ; + :prefLabel "_atom_site.Cartn_xyz_su"@en ; + cif-:_definition.id "_atom_site.Cartn_xyz_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_site.Cartn_xyz."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_site.Cartn_xyz"@en ; + cif-:_name.object_id "Cartn_xyz_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_atom_site.Cartn_y a owl:Class ; + :prefLabel "_atom_site.Cartn_y"@en ; + cif-:_alias.definition_id "_atom_site_Cartn_y"@en ; + cif-:_definition.id "_atom_site.Cartn_y"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The atom site coordinates in angstroms specified according to a + set of orthogonal Cartesian axes related to the cell axes as + specified by the _atom_sites_Cartn_transform.axes description."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "Cartn_y"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site.Cartn_y_su a owl:Class ; + :prefLabel "_atom_site.Cartn_y_su"@en ; + cif-:_alias.definition_id "['_atom_site_Cartn_y_su', '_atom_site.Cartn_y_esd']"@en ; + cif-:_definition.id "_atom_site.Cartn_y_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty values of the atom site coordinates + in angstroms specified according to a + set of orthogonal Cartesian axes related to the cell axes as + specified by the _atom_sites_Cartn_transform.axes description."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_site.Cartn_y"@en ; + cif-:_name.object_id "Cartn_y_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site.Cartn_z a owl:Class ; + :prefLabel "_atom_site.Cartn_z"@en ; + cif-:_alias.definition_id "_atom_site_Cartn_z"@en ; + cif-:_definition.id "_atom_site.Cartn_z"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The atom site coordinates in angstroms specified according to a + set of orthogonal Cartesian axes related to the cell axes as + specified by the _atom_sites_Cartn_transform.axes description."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "Cartn_z"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site.Cartn_z_su a owl:Class ; + :prefLabel "_atom_site.Cartn_z_su"@en ; + cif-:_alias.definition_id "['_atom_site_Cartn_z_su', '_atom_site.Cartn_z_esd']"@en ; + cif-:_definition.id "_atom_site.Cartn_z_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty values of the atom site coordinates + in angstroms specified according to a + set of orthogonal Cartesian axes related to the cell axes as + specified by the _atom_sites_Cartn_transform.axes description."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_site.Cartn_z"@en ; + cif-:_name.object_id "Cartn_z_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site.U_equiv_geom_mean a owl:Class ; + :prefLabel "_atom_site.U_equiv_geom_mean"@en ; + cif-:_alias.definition_id "_atom_site_U_equiv_geom_mean"@en ; + cif-:_definition.id "_atom_site.U_equiv_geom_mean"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Equivalent isotropic atomic displacement parameter, U(equiv), + in angstroms squared, calculated as the geometric mean of + the anisotropic atomic displacement parameters. + + U(equiv) = (U~i~ U~j~ U~k~)^1/3^ + + U~n~ = the principal components of the orthogonalised U^ij^"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "U_equiv_geom_mean"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site.U_equiv_geom_mean_su a owl:Class ; + :prefLabel "_atom_site.U_equiv_geom_mean_su"@en ; + cif-:_alias.definition_id "['_atom_site_U_equiv_geom_mean_su', '_atom_site.U_equiv_geom_mean_esd']"@en ; + cif-:_definition.id "_atom_site.U_equiv_geom_mean_su"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Standard uncertainty values (esds) of the U(equiv)."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_site.U_equiv_geom_mean"@en ; + cif-:_name.object_id "U_equiv_geom_mean_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site.U_iso_or_equiv a owl:Class ; + :prefLabel "_atom_site.U_iso_or_equiv"@en ; + cif-:_alias.definition_id "_atom_site_U_iso_or_equiv"@en ; + cif-:_definition.id "_atom_site.U_iso_or_equiv"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Isotropic atomic displacement parameter, or equivalent isotropic + atomic displacement parameter, U(equiv), in angstroms squared, + calculated from anisotropic atomic displacement parameters. + + U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~.a~j~)] + + a = the real-space cell vectors + a* = the reciprocal-space cell lengths + Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "U_iso_or_equiv"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site.U_iso_or_equiv_su a owl:Class ; + :prefLabel "_atom_site.U_iso_or_equiv_su"@en ; + cif-:_alias.definition_id "['_atom_site_U_iso_or_equiv_su', '_atom_site.U_iso_or_equiv_esd']"@en ; + cif-:_definition.id "_atom_site.U_iso_or_equiv_su"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Standard uncertainty values (esds) of the U(iso) or U(equiv)."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_site.U_iso_or_equiv"@en ; + cif-:_name.object_id "U_iso_or_equiv_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site.Wyckoff_symbol a owl:Class ; + :prefLabel "_atom_site.Wyckoff_symbol"@en ; + cif-:_alias.definition_id "_atom_site_Wyckoff_symbol"@en ; + cif-:_definition.id "_atom_site.Wyckoff_symbol"@en ; + cif-:_definition.update "2021-09-23"@en ; + cif-:_description.text """ + The Wyckoff symbol (letter) as listed in the space-group section + of International Tables for Crystallography, Vol. A (1987)."""@en ; + cif-:_enumeration_set.state "['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o', 'p', 'q', 'r', 's', 't', 'u', 'v', 'w', 'x', 'y', 'z', '\\\\a', 'α']"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "Wyckoff_symbol"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_atom_site.attached_hydrogens a owl:Class ; + :prefLabel "_atom_site.attached_hydrogens"@en ; + cif-:_alias.definition_id "_atom_site_attached_hydrogens"@en ; + cif-:_definition.id "_atom_site.attached_hydrogens"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Number of hydrogen atoms attached to the atom at this site + excluding any H atoms for which coordinates (measured or calculated) + are given."""@en ; + cif-:_description_example.case "['2', '1', '4']"@en ; + cif-:_description_example.detail "['Water oxygen.', 'Hydroxyl oxygen.', 'Ammonium nitrogen.']"@en ; + cif-:_enumeration.range "0:8"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "attached_hydrogens"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_atom_site.calc_attached_atom a owl:Class ; + :prefLabel "_atom_site.calc_attached_atom"@en ; + cif-:_alias.definition_id "_atom_site_calc_attached_atom"@en ; + cif-:_definition.id "_atom_site.calc_attached_atom"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + The _atom_site.label of the atom site to which the 'geometry-calculated' + atom site is attached."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "calc_attached_atom"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_atom_site.calc_flag a owl:Class ; + :prefLabel "_atom_site.calc_flag"@en ; + cif-:_alias.definition_id "_atom_site_calc_flag"@en ; + cif-:_definition.id "_atom_site.calc_flag"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + A standard code to signal if the site coordinates have been + determined from the intensities or calculated from the geometry + of surrounding sites, or have been assigned dummy coordinates."""@en ; + cif-:_enumeration_set.detail "['Determined from diffraction measurements.', 'Calculated from molecular geometry.', 'Abbreviation for \"calc\".', 'Dummy site with meaningless coordinates.']"@en ; + cif-:_enumeration_set.state "['d', 'calc', 'c', 'dum']"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "calc_flag"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_atom_site.chemical_conn_number a owl:Class ; + :prefLabel "_atom_site.chemical_conn_number"@en ; + cif-:_alias.definition_id "_atom_site_chemical_conn_number"@en ; + cif-:_definition.id "_atom_site.chemical_conn_number"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + This number links an atom site to the chemical connectivity list. + It must match a number specified by _chemical_conn_atom.number."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_chemical_conn_atom.number"@en ; + cif-:_name.object_id "chemical_conn_number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Integer, + cif-:Link, + cif-:Related, + cif-:Single . + +:_atom_site.constraints a owl:Class ; + :prefLabel "_atom_site.constraints"@en ; + cif-:_alias.definition_id "_atom_site_constraints"@en ; + cif-:_definition.id "_atom_site.constraints"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + A description of the constraints applied to parameters at this + site during refinement. See also _atom_site.refinement_flags_* + and _refine_ls.number_constraints."""@en ; + cif-:_description_example.case "pop=1.0-pop(Zn3)"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "constraints"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_atom_site.description a owl:Class ; + :prefLabel "_atom_site.description"@en ; + cif-:_alias.definition_id "['_atom_site_description', '_atom_site.details']"@en ; + cif-:_definition.id "_atom_site.description"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + A description of special aspects of this site. See also + _atom_site.refinement_flags_*."""@en ; + cif-:_description_example.case "Ag/Si disordered"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "description"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_atom_site.disorder_assembly a owl:Class ; + :prefLabel "_atom_site.disorder_assembly"@en ; + cif-:_alias.definition_id "_atom_site_disorder_assembly"@en ; + cif-:_definition.id "_atom_site.disorder_assembly"@en ; + cif-:_definition.update "2023-01-29"@en ; + cif-:_description.text """ + A code which identifies a cluster of atoms that show long range disorder + but are locally ordered. Within each such cluster of atoms, + _atom_site.disorder_group is used to identify the sites that are + simultaneously occupied. This field is only needed if there is more than + one cluster of disordered atoms showing independent local order."""@en ; + cif-:_description_example.case "['A', 'B', 'C', 'S']"@en ; + cif-:_description_example.detail "['\\n Disordered methyl assembly with groups 1 and 2.', '\\n Disordered sites related by a mirror.', '\\n Assembly with groups that describe alternative compositions of a\\n compositionally disordered site.', '\\n Disordered sites independent of symmetry.']"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "disorder_assembly"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_atom_site.disorder_group a owl:Class ; + :prefLabel "_atom_site.disorder_group"@en ; + cif-:_alias.definition_id "_atom_site_disorder_group"@en ; + cif-:_definition.id "_atom_site.disorder_group"@en ; + cif-:_definition.update "2023-01-29"@en ; + cif-:_description.text """ + A code that identifies a group of disordered atom sites that are locally + simultaneously occupied. Atoms that are positionally disordered over two or + more sites (e.g. the H atoms of a methyl group that exists in two + orientations) should be assigned to two or more groups. Similarly, atoms + that describe a specific alternative composition of a compositionally + disordered site should be assigned to a distinct disorder group (e.g. a site + that is partially occupied by Mg and Mn atoms should be described by + assigning the Mg atom to one group and the Mn atom to another group). Sites + belonging to the same group are simultaneously occupied, but those belonging + to different groups are not. A minus prefix (e.g. "-1") is used to indicate + sites disordered about a special position."""@en ; + cif-:_description_example.case "['1', '2', '3', '-1']"@en ; + cif-:_description_example.detail "['\\n Unique disordered site in group 1.', '\\n Unique disordered site in group 2.', '\\n Group describes a specific alternative composition of a compositionally\\n disordered site.', \"\\n Symmetry-independent disordered site.'\"]"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "disorder_group"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_atom_site.fract_x a owl:Class ; + :prefLabel "_atom_site.fract_x"@en ; + cif-:_alias.definition_id "_atom_site_fract_x"@en ; + cif-:_definition.id "_atom_site.fract_x"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + Atom site coordinates as fractions of the cell length values."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "fract_x"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site.fract_x_su a owl:Class ; + :prefLabel "_atom_site.fract_x_su"@en ; + cif-:_alias.definition_id "['_atom_site_fract_x_su', '_atom_site.fract_x_esd']"@en ; + cif-:_definition.id "_atom_site.fract_x_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty value of the atom site coordinates + as fractions of the cell length values."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_site.fract_x"@en ; + cif-:_name.object_id "fract_x_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site.fract_xyz a owl:Class ; + :prefLabel "_atom_site.fract_xyz"@en ; + cif-:_definition.id "_atom_site.fract_xyz"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Vector of atom site coordinates projected onto the crystal unit + cell as fractions of the cell lengths."""@en ; + cif-:_method.expression """ + With a as atom_site + + _atom_site.fract_xyz = [a.fract_x, a.fract_y, a.fract_z]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "fract_xyz"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_atom_site.fract_xyz_su a owl:Class ; + :prefLabel "_atom_site.fract_xyz_su"@en ; + cif-:_definition.id "_atom_site.fract_xyz_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_site.fract_xyz."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_site.fract_xyz"@en ; + cif-:_name.object_id "fract_xyz_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_atom_site.fract_y a owl:Class ; + :prefLabel "_atom_site.fract_y"@en ; + cif-:_alias.definition_id "_atom_site_fract_y"@en ; + cif-:_definition.id "_atom_site.fract_y"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + Atom site coordinates as fractions of the cell length values."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "fract_y"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site.fract_y_su a owl:Class ; + :prefLabel "_atom_site.fract_y_su"@en ; + cif-:_alias.definition_id "['_atom_site_fract_y_su', '_atom_site.fract_y_esd']"@en ; + cif-:_definition.id "_atom_site.fract_y_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty value of the atom site coordinates + as fractions of the cell length values."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_site.fract_y"@en ; + cif-:_name.object_id "fract_y_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site.fract_z a owl:Class ; + :prefLabel "_atom_site.fract_z"@en ; + cif-:_alias.definition_id "_atom_site_fract_z"@en ; + cif-:_definition.id "_atom_site.fract_z"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + Atom site coordinates as fractions of the cell length values."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "fract_z"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site.fract_z_su a owl:Class ; + :prefLabel "_atom_site.fract_z_su"@en ; + cif-:_alias.definition_id "['_atom_site_fract_z_su', '_atom_site.fract_z_esd']"@en ; + cif-:_definition.id "_atom_site.fract_z_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty value of the atom site coordinates + as fractions of the cell length values."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_site.fract_z"@en ; + cif-:_name.object_id "fract_z_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site.label a owl:Class ; + :prefLabel "_atom_site.label"@en ; + cif-:_alias.definition_id "['_atom_site_label', '_atom_site.id']"@en ; + cif-:_definition.id "_atom_site.label"@en ; + cif-:_definition.update "2021-10-25"@en ; + cif-:_description.text """ + This label is a unique identifier for a particular site in the + asymmetric unit of the crystal unit cell. It is made up of + components, _atom_site.label_component_0 to *_6, which may be + specified as separate data items. Component 0 usually matches one + of the specified _atom_type.symbol codes. This is not mandatory + if an _atom_site.type_symbol item is included in the atom site + list. The _atom_site.type_symbol always takes precedence over + an _atom_site.label in the identification of the atom type. The + label components 1 to 6 are optional, and normally only + components 0 and 1 are used. Note that components 0 and 1 are + concatenated, while all other components, if specified, are + separated by an underline character. Underline separators are + only used if higher-order components exist. If an intermediate + component is not used it may be omitted provided the underline + separators are inserted. For example the label 'C233__ggg' is + acceptable and represents the components C, 233, '', and ggg. + Each label may have a different number of components."""@en ; + cif-:_description_example.case "['C12', 'Ca3g28', 'Fe3+17', 'H*251', 'C_a_phe_83_a_0', 'Zn_Zn_301_A_0']"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "label"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_atom_site.label_component_0 a owl:Class ; + :prefLabel "_atom_site.label_component_0"@en ; + cif-:_alias.definition_id "_atom_site_label_component_0"@en ; + cif-:_definition.id "_atom_site.label_component_0"@en ; + cif-:_definition.update "2021-10-21"@en ; + cif-:_description.text """ + Component_0 is normally a code which matches identically with + one of the _atom_type.symbol codes. If this is the case then the + rules governing the _atom_type.symbol code apply. If, however, + the data item _atom_site.type_symbol is also specified in the + atom site list, component 0 need not match this symbol or adhere + to any of the _atom_type.symbol rules. + Component_1 is referred to as the "atom number". When component 0 + is the atom type code, it is used to number the sites with the + same atom type. This component code must start with at least one + digit which is not followed by a + or - sign (to distinguish it + from the component 0 rules). + Components_2 to 6 contain the identifier, residue, sequence, + asymmetry identifier and alternate codes, respectively. These + codes may be composed of any characters except an underline."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "label_component_0"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_atom_site.label_component_1 a owl:Class ; + :prefLabel "_atom_site.label_component_1"@en ; + cif-:_alias.definition_id "_atom_site_label_component_1"@en ; + cif-:_definition.id "_atom_site.label_component_1"@en ; + cif-:_definition.update "2021-10-21"@en ; + cif-:_description.text """ + See label_component_0 description."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "label_component_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_atom_site.label_component_2 a owl:Class ; + :prefLabel "_atom_site.label_component_2"@en ; + cif-:_alias.definition_id "_atom_site_label_component_2"@en ; + cif-:_definition.id "_atom_site.label_component_2"@en ; + cif-:_definition.update "2021-10-21"@en ; + cif-:_description.text """ + See label_component_0 description."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "label_component_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_atom_site.label_component_3 a owl:Class ; + :prefLabel "_atom_site.label_component_3"@en ; + cif-:_alias.definition_id "_atom_site_label_component_3"@en ; + cif-:_definition.id "_atom_site.label_component_3"@en ; + cif-:_definition.update "2021-10-21"@en ; + cif-:_description.text """ + See label_component_0 description."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "label_component_3"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_atom_site.label_component_4 a owl:Class ; + :prefLabel "_atom_site.label_component_4"@en ; + cif-:_alias.definition_id "_atom_site_label_component_4"@en ; + cif-:_definition.id "_atom_site.label_component_4"@en ; + cif-:_definition.update "2021-10-21"@en ; + cif-:_description.text """ + See label_component_0 description."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "label_component_4"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_atom_site.label_component_5 a owl:Class ; + :prefLabel "_atom_site.label_component_5"@en ; + cif-:_alias.definition_id "_atom_site_label_component_5"@en ; + cif-:_definition.id "_atom_site.label_component_5"@en ; + cif-:_definition.update "2021-10-21"@en ; + cif-:_description.text """ + See label_component_0 description."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "label_component_5"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_atom_site.label_component_6 a owl:Class ; + :prefLabel "_atom_site.label_component_6"@en ; + cif-:_alias.definition_id "_atom_site_label_component_6"@en ; + cif-:_definition.id "_atom_site.label_component_6"@en ; + cif-:_definition.update "2021-10-21"@en ; + cif-:_description.text """ + See label_component_0 description."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "label_component_6"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_atom_site.occupancy a owl:Class ; + :prefLabel "_atom_site.occupancy"@en ; + cif-:_alias.definition_id "_atom_site_occupancy"@en ; + cif-:_definition.id "_atom_site.occupancy"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + The fraction of the atom type present at this site. + The sum of the occupancies of all the atom types at this site + may not significantly exceed 1.0 unless it is a dummy site. The + value must lie in the 99.97% Gaussian confidence interval + -3u =< x =< 1 + 3u. The _enumeration.range of 0.0:1.0 is thus + correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u)."""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "occupancy"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site.occupancy_su a owl:Class ; + :prefLabel "_atom_site.occupancy_su"@en ; + cif-:_alias.definition_id "['_atom_site_occupancy_su', '_atom_site.occupancy_esd']"@en ; + cif-:_definition.id "_atom_site.occupancy_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the fraction of the atom type + present at this site."""@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_site.occupancy"@en ; + cif-:_name.object_id "occupancy_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site.refinement_flags a owl:Class ; + :prefLabel "_atom_site.refinement_flags"@en ; + cif-:_alias.definition_id "_atom_site_refinement_flags"@en ; + cif-:_definition.id "_atom_site.refinement_flags"@en ; + cif-:_definition.update "2021-09-24"@en ; + cif-:_definition_replaced.by "['_atom_site.refinement_flags_posn', '_atom_site.refinement_flags_ADP', '_atom_site.refinement_flags_occupancy']"@en ; + cif-:_definition_replaced.id "['1', '2', '3']"@en ; + cif-:_description.text """ + A concatenated series of single-letter codes which indicate the + refinement restraints or constraints applied to this site. This + item should not be used. It has been replaced by + _atom_site.refinement_flags_posn, _ADP and _occupancy. It is + retained in this dictionary only to provide compatibility with + legacy CIFs."""@en ; + cif-:_enumeration_set.detail "['Special position constraint on site.', 'Rigid group refinement of site.', 'Riding-atom site attached to non-riding atom.', 'Distance or angle restraint on site.', 'Thermal displacement constraints.', 'Uiso or Uij restraint (rigid bond).', 'Partial occupancy constraint.', 'No refinement constraints.']"@en ; + cif-:_enumeration_set.state "['S', 'G', 'R', 'D', 'T', 'U', 'P', '.']"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "refinement_flags"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_atom_site.refinement_flags_ADP a owl:Class ; + :prefLabel "_atom_site.refinement_flags_ADP"@en ; + cif-:_alias.definition_id "_atom_site_refinement_flags_ADP"@en ; + cif-:_definition.id "_atom_site.refinement_flags_ADP"@en ; + cif-:_definition.update "2021-09-24"@en ; + cif-:_description.text """ + A code which indicates the refinement restraints or constraints + applied to the atomic displacement parameters of this site."""@en ; + cif-:_enumeration_set.detail "['No constraints on atomic displacement parameters.', 'Special-position constraints on atomic displacement parameters.', 'Uiso or Uij restraint (rigid bond).', 'Both constraints applied.']"@en ; + cif-:_enumeration_set.state "['.', 'T', 'U', 'TU']"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "refinement_flags_ADP"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_atom_site.refinement_flags_occupancy a owl:Class ; + :prefLabel "_atom_site.refinement_flags_occupancy"@en ; + cif-:_alias.definition_id "_atom_site_refinement_flags_occupancy"@en ; + cif-:_definition.id "_atom_site.refinement_flags_occupancy"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + A code which indicates the refinement restraints or constraints + applied to the occupancy of this site."""@en ; + cif-:_enumeration_set.detail "['No constraints on site-occupancy parameters.', 'Site-occupancy constraint.']"@en ; + cif-:_enumeration_set.state "['.', 'P']"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "refinement_flags_occupancy"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_atom_site.refinement_flags_posn a owl:Class ; + :prefLabel "_atom_site.refinement_flags_posn"@en ; + cif-:_alias.definition_id "_atom_site_refinement_flags_posn"@en ; + cif-:_definition.id "_atom_site.refinement_flags_posn"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + A code which indicates the refinement restraints or constraints + applied to the positional coordinates of this site."""@en ; + cif-:_enumeration_set.detail "['No constraints on positional coordinates.', 'Distance or angle restraint on positional coordinates.', 'Rigid-group refinement of positional coordinates.', 'Riding-atom site attached to non-riding atom.', 'Special-position constraint on positional coordinates.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.', 'Combination of the above constraints.']"@en ; + cif-:_enumeration_set.state "['.', 'D', 'G', 'R', 'S', 'DG', 'DR', 'DS', 'GR', 'GS', 'RS', 'DGR', 'DGS', 'DRS', 'GRS', 'DGRS']"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "refinement_flags_posn"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_atom_site.restraints a owl:Class ; + :prefLabel "_atom_site.restraints"@en ; + cif-:_alias.definition_id "_atom_site_restraints"@en ; + cif-:_definition.id "_atom_site.restraints"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + A description of restraints applied to specific parameters at + this site during refinement. See also _atom_site.refinement_flags_* + and _refine_ls.number_restraints."""@en ; + cif-:_description_example.case "restrained to planar ring"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "restraints"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_atom_site.site_symmetry_multiplicity a owl:Class ; + :prefLabel "_atom_site.site_symmetry_multiplicity"@en ; + cif-:_alias.definition_id "['_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity']"@en ; + cif-:_definition.id "_atom_site.site_symmetry_multiplicity"@en ; + cif-:_definition.update "2023-01-16"@en ; + cif-:_description.text """ + The number of different sites that are generated by the + application of the space-group symmetry to the coordinates + given for this site. It is equal to the multiplicity given + for this Wyckoff site in International Tables for Cryst. + Vol. A (2002). It is equal to the multiplicity of the general + position divided by the order of the site symmetry given in + _atom_site.site_symmetry_order. + + The _atom_site_symmetry_multiplicity form of this data name is + deprecated because of historical inconsistencies in practice among + structure refinement software packages and should not be used."""@en ; + cif-:_enumeration.range "1:192"@en ; + cif-:_method.expression """ + With a as atom_site + + mul = 0 + xyz = a.fract_xyz + + Loop s as space_group_symop { + sxyz = s.R * xyz + s.T + diff = Mod( 99.5 + xyz - sxyz, 1.0) - 0.5 + If ( Norm ( diff ) < 0.1 ) mul += 1 + } + _atom_site.site_symmetry_multiplicity = _space_group.multiplicity / mul"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "site_symmetry_multiplicity"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_atom_site.site_symmetry_order a owl:Class ; + :prefLabel "_atom_site.site_symmetry_order"@en ; + cif-:_alias.definition_id "_atom_site_site_symmetry_order"@en ; + cif-:_definition.id "_atom_site.site_symmetry_order"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The number of times application of the crystallographic symmetry + to the coordinates for this site generates the same coordinates. + That is: + multiplicity of the general position + ------------------------------------ + _atom_site.site_symmetry_multiplicity"""@en ; + cif-:_enumeration.range "1:48"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.object_id "site_symmetry_order"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Derived, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_atom_site.type_symbol a owl:Class ; + :prefLabel "_atom_site.type_symbol"@en ; + cif-:_alias.definition_id "_atom_site_type_symbol"@en ; + cif-:_definition.id "_atom_site.type_symbol"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + A code to identify the atom specie(s) occupying this site. + This code must match a corresponding _atom_type.symbol. The + specification of this code is optional if component_0 of the + _atom_site.label is used for this purpose. See _atom_type.symbol."""@en ; + cif-:_description_example.case "['Cu', 'Cu2+', 'S', 'O1-']"@en ; + cif-:_method.expression """ + _atom_site.type_symbol = AtomType ( _atom_site.label )"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_site"@en ; + cif-:_name.linked_item_id "_atom_type.symbol"@en ; + cif-:_name.object_id "type_symbol"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :ATOM_SITE, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_atom_site_aniso.B_11 a owl:Class ; + :prefLabel "_atom_site_aniso.B_11"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_B_11', '_atom_site.aniso_B[1][1]', '_atom_site_anisotrop.B[1][1]']"@en ; + cif-:_definition.id "_atom_site_aniso.B_11"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard anisotropic atomic displacement components, in + angstroms squared, which appear in the structure factor term: + + T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } + + h = the Miller indices + a* = the reciprocal-space cell lengths + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends against the use of B for + reporting atomic displacement parameters. U, being directly proportional + to B, is preferred [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "B_11"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.B_11_su a owl:Class ; + :prefLabel "_atom_site_aniso.B_11_su"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_B_11_su', '_atom_site.aniso_B[1][1]_esd', '_atom_site_anisotrop.B[1][1]_esd']"@en ; + cif-:_definition.id "_atom_site_aniso.B_11_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the B^ij^ anisotropic atomic displacement components (see + aniso_BIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the B^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.B_11"@en ; + cif-:_name.object_id "B_11_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.B_12 a owl:Class ; + :prefLabel "_atom_site_aniso.B_12"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_B_12', '_atom_site.aniso_B[1][2]', '_atom_site_anisotrop.B[1][2]']"@en ; + cif-:_definition.id "_atom_site_aniso.B_12"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard anisotropic atomic displacement components, in + angstroms squared, which appear in the structure factor term: + + T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } + + h = the Miller indices + a* = the reciprocal-space cell lengths + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends against the use of B for + reporting atomic displacement parameters. U, being directly proportional + to B, is preferred [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "B_12"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.B_12_su a owl:Class ; + :prefLabel "_atom_site_aniso.B_12_su"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_B_12_su', '_atom_site.aniso_B[1][2]_esd', '_atom_site_anisotrop.B[1][2]_esd']"@en ; + cif-:_definition.id "_atom_site_aniso.B_12_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the B^ij^ anisotropic atomic displacement components (see + aniso_BIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the B^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.B_12"@en ; + cif-:_name.object_id "B_12_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.B_13 a owl:Class ; + :prefLabel "_atom_site_aniso.B_13"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_B_13', '_atom_site.aniso_B[1][3]', '_atom_site_anisotrop.B[1][3]']"@en ; + cif-:_definition.id "_atom_site_aniso.B_13"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard anisotropic atomic displacement components, in + angstroms squared, which appear in the structure factor term: + + T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } + + h = the Miller indices + a* = the reciprocal-space cell lengths + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends against the use of B for + reporting atomic displacement parameters. U, being directly proportional + to B, is preferred [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "B_13"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.B_13_su a owl:Class ; + :prefLabel "_atom_site_aniso.B_13_su"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_B_13_su', '_atom_site.aniso_B[1][3]_esd', '_atom_site_anisotrop.B[1][3]_esd']"@en ; + cif-:_definition.id "_atom_site_aniso.B_13_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the B^ij^ anisotropic atomic displacement components (see + aniso_BIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the B^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.B_13"@en ; + cif-:_name.object_id "B_13_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.B_22 a owl:Class ; + :prefLabel "_atom_site_aniso.B_22"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_B_22', '_atom_site.aniso_B[2][2]', '_atom_site_anisotrop.B[2][2]']"@en ; + cif-:_definition.id "_atom_site_aniso.B_22"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard anisotropic atomic displacement components, in + angstroms squared, which appear in the structure factor term: + + T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } + + h = the Miller indices + a* = the reciprocal-space cell lengths + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends against the use of B for + reporting atomic displacement parameters. U, being directly proportional + to B, is preferred [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "B_22"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.B_22_su a owl:Class ; + :prefLabel "_atom_site_aniso.B_22_su"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_B_22_su', '_atom_site.aniso_B[2][2]_esd', '_atom_site_anisotrop.B[2][2]_esd']"@en ; + cif-:_definition.id "_atom_site_aniso.B_22_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the B^ij^ anisotropic atomic displacement components (see + aniso_BIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the B^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.B_22"@en ; + cif-:_name.object_id "B_22_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.B_23 a owl:Class ; + :prefLabel "_atom_site_aniso.B_23"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_B_23', '_atom_site.aniso_B[2][3]', '_atom_site_anisotrop.B[2][3]']"@en ; + cif-:_definition.id "_atom_site_aniso.B_23"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard anisotropic atomic displacement components, in + angstroms squared, which appear in the structure factor term: + + T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } + + h = the Miller indices + a* = the reciprocal-space cell lengths + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends against the use of B for + reporting atomic displacement parameters. U, being directly proportional + to B, is preferred [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "B_23"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.B_23_su a owl:Class ; + :prefLabel "_atom_site_aniso.B_23_su"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_B_23_su', '_atom_site.aniso_B[2][3]_esd', '_atom_site_anisotrop.B[2][3]_esd']"@en ; + cif-:_definition.id "_atom_site_aniso.B_23_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the B^ij^ anisotropic atomic displacement components (see + aniso_BIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the B^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.B_23"@en ; + cif-:_name.object_id "B_23_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.B_33 a owl:Class ; + :prefLabel "_atom_site_aniso.B_33"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_B_33', '_atom_site.aniso_B[3][3]', '_atom_site_anisotrop.B[3][3]']"@en ; + cif-:_definition.id "_atom_site_aniso.B_33"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard anisotropic atomic displacement components, in + angstroms squared, which appear in the structure factor term: + + T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } + + h = the Miller indices + a* = the reciprocal-space cell lengths + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends against the use of B for + reporting atomic displacement parameters. U, being directly proportional + to B, is preferred [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "B_33"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.B_33_su a owl:Class ; + :prefLabel "_atom_site_aniso.B_33_su"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_B_33_su', '_atom_site.aniso_B[3][3]_esd', '_atom_site_anisotrop.B[3][3]_esd']"@en ; + cif-:_definition.id "_atom_site_aniso.B_33_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the B^ij^ anisotropic atomic displacement components (see + aniso_BIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the B^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.B_33"@en ; + cif-:_name.object_id "B_33_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.U_11 a owl:Class ; + :prefLabel "_atom_site_aniso.U_11"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_U_11', '_atom_site.aniso_U[1][1]', '_atom_site_anisotrop.U[1][1]']"@en ; + cif-:_definition.id "_atom_site_aniso.U_11"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard anisotropic atomic displacement components, in + angstroms squared, which appear in the structure factor term: + + T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } + + h = the Miller indices + a* = the reciprocal-space cell lengths + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends the use of U for reporting + atomic displacement parameters [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "U_11"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.U_11_su a owl:Class ; + :prefLabel "_atom_site_aniso.U_11_su"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_U_11_su', '_atom_site.aniso_U[1][1]_esd', '_atom_site_anisotrop.U[1][1]_esd']"@en ; + cif-:_definition.id "_atom_site_aniso.U_11_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the U^ij^ anisotropic atomic displacement components (see + aniso_UIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the U^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.U_11"@en ; + cif-:_name.object_id "U_11_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.U_12 a owl:Class ; + :prefLabel "_atom_site_aniso.U_12"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_U_12', '_atom_site.aniso_U[1][2]', '_atom_site_anisotrop.U[1][2]']"@en ; + cif-:_definition.id "_atom_site_aniso.U_12"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard anisotropic atomic displacement components, in + angstroms squared, which appear in the structure factor term: + + T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } + + h = the Miller indices + a* = the reciprocal-space cell lengths + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends the use of U for reporting + atomic displacement parameters [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "U_12"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.U_12_su a owl:Class ; + :prefLabel "_atom_site_aniso.U_12_su"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_U_12_su', '_atom_site.aniso_U[1][2]_esd', '_atom_site_anisotrop.U[1][2]_esd']"@en ; + cif-:_definition.id "_atom_site_aniso.U_12_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the U^ij^ anisotropic atomic displacement components (see + aniso_UIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the U^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.U_12"@en ; + cif-:_name.object_id "U_12_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.U_13 a owl:Class ; + :prefLabel "_atom_site_aniso.U_13"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_U_13', '_atom_site.aniso_U[1][3]', '_atom_site_anisotrop.U[1][3]']"@en ; + cif-:_definition.id "_atom_site_aniso.U_13"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard anisotropic atomic displacement components, in + angstroms squared, which appear in the structure factor term: + + T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } + + h = the Miller indices + a* = the reciprocal-space cell lengths + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends the use of U for reporting + atomic displacement parameters [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "U_13"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.U_13_su a owl:Class ; + :prefLabel "_atom_site_aniso.U_13_su"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_U_13_su', '_atom_site.aniso_U[1][3]_esd', '_atom_site_anisotrop.U[1][3]_esd']"@en ; + cif-:_definition.id "_atom_site_aniso.U_13_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the U^ij^ anisotropic atomic displacement components (see + aniso_UIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the U^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.U_13"@en ; + cif-:_name.object_id "U_13_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.U_22 a owl:Class ; + :prefLabel "_atom_site_aniso.U_22"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_U_22', '_atom_site.aniso_U[2][2]', '_atom_site_anisotrop.U[2][2]']"@en ; + cif-:_definition.id "_atom_site_aniso.U_22"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard anisotropic atomic displacement components, in + angstroms squared, which appear in the structure factor term: + + T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } + + h = the Miller indices + a* = the reciprocal-space cell lengths + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends the use of U for reporting + atomic displacement parameters [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "U_22"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.U_22_su a owl:Class ; + :prefLabel "_atom_site_aniso.U_22_su"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_U_22_su', '_atom_site.aniso_U[2][2]_esd', '_atom_site_anisotrop.U[2][2]_esd']"@en ; + cif-:_definition.id "_atom_site_aniso.U_22_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the U^ij^ anisotropic atomic displacement components (see + aniso_UIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the U^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.U_22"@en ; + cif-:_name.object_id "U_22_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.U_23 a owl:Class ; + :prefLabel "_atom_site_aniso.U_23"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_U_23', '_atom_site.aniso_U[2][3]', '_atom_site_anisotrop.U[2][3]']"@en ; + cif-:_definition.id "_atom_site_aniso.U_23"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard anisotropic atomic displacement components, in + angstroms squared, which appear in the structure factor term: + + T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } + + h = the Miller indices + a* = the reciprocal-space cell lengths + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends the use of U for reporting + atomic displacement parameters [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "U_23"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.U_23_su a owl:Class ; + :prefLabel "_atom_site_aniso.U_23_su"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_U_23_su', '_atom_site.aniso_U[2][3]_esd', '_atom_site_anisotrop.U[2][3]_esd']"@en ; + cif-:_definition.id "_atom_site_aniso.U_23_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the U^ij^ anisotropic atomic displacement components (see + aniso_UIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the U^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.U_23"@en ; + cif-:_name.object_id "U_23_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.U_33 a owl:Class ; + :prefLabel "_atom_site_aniso.U_33"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_U_33', '_atom_site.aniso_U[3][3]', '_atom_site_anisotrop.U[3][3]']"@en ; + cif-:_definition.id "_atom_site_aniso.U_33"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard anisotropic atomic displacement components, in + angstroms squared, which appear in the structure factor term: + + T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } + + h = the Miller indices + a* = the reciprocal-space cell lengths + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends the use of U for reporting + atomic displacement parameters [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "U_33"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.U_33_su a owl:Class ; + :prefLabel "_atom_site_aniso.U_33_su"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_U_33_su', '_atom_site.aniso_U[3][3]_esd', '_atom_site_anisotrop.U[3][3]_esd']"@en ; + cif-:_definition.id "_atom_site_aniso.U_33_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the U^ij^ anisotropic atomic displacement components (see + aniso_UIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the U^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.U_33"@en ; + cif-:_name.object_id "U_33_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.beta_11 a owl:Class ; + :prefLabel "_atom_site_aniso.beta_11"@en ; + cif-:_alias.definition_id "_atom_site_aniso_beta_11"@en ; + cif-:_definition.id "_atom_site_aniso.beta_11"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard unitless anisotropic atomic displacement components + which appear in the structure factor term: + + T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } + + h = the Miller indices + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends against the use + of β for reporting atomic displacement parameters; U is preferred [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "beta_11"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.beta_11_su a owl:Class ; + :prefLabel "_atom_site_aniso.beta_11_su"@en ; + cif-:_alias.definition_id "_atom_site_aniso_beta_11_su"@en ; + cif-:_definition.id "_atom_site_aniso.beta_11_su"@en ; + cif-:_definition.update "2023-02-15"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the β^ij^ anisotropic atomic displacement components (see + aniso_betaIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the β^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.beta_11"@en ; + cif-:_name.object_id "beta_11_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.beta_12 a owl:Class ; + :prefLabel "_atom_site_aniso.beta_12"@en ; + cif-:_alias.definition_id "_atom_site_aniso_beta_12"@en ; + cif-:_definition.id "_atom_site_aniso.beta_12"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard unitless anisotropic atomic displacement components + which appear in the structure factor term: + + T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } + + h = the Miller indices + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends against the use + of β for reporting atomic displacement parameters; U is preferred [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "beta_12"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.beta_12_su a owl:Class ; + :prefLabel "_atom_site_aniso.beta_12_su"@en ; + cif-:_alias.definition_id "_atom_site_aniso_beta_12_su"@en ; + cif-:_definition.id "_atom_site_aniso.beta_12_su"@en ; + cif-:_definition.update "2023-02-15"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the β^ij^ anisotropic atomic displacement components (see + aniso_betaIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the β^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.beta_12"@en ; + cif-:_name.object_id "beta_12_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.beta_13 a owl:Class ; + :prefLabel "_atom_site_aniso.beta_13"@en ; + cif-:_alias.definition_id "_atom_site_aniso_beta_13"@en ; + cif-:_definition.id "_atom_site_aniso.beta_13"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard unitless anisotropic atomic displacement components + which appear in the structure factor term: + + T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } + + h = the Miller indices + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends against the use + of β for reporting atomic displacement parameters; U is preferred [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "beta_13"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.beta_13_su a owl:Class ; + :prefLabel "_atom_site_aniso.beta_13_su"@en ; + cif-:_alias.definition_id "_atom_site_aniso_beta_13_su"@en ; + cif-:_definition.id "_atom_site_aniso.beta_13_su"@en ; + cif-:_definition.update "2023-02-15"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the β^ij^ anisotropic atomic displacement components (see + aniso_betaIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the β^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.beta_13"@en ; + cif-:_name.object_id "beta_13_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.beta_22 a owl:Class ; + :prefLabel "_atom_site_aniso.beta_22"@en ; + cif-:_alias.definition_id "_atom_site_aniso_beta_22"@en ; + cif-:_definition.id "_atom_site_aniso.beta_22"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard unitless anisotropic atomic displacement components + which appear in the structure factor term: + + T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } + + h = the Miller indices + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends against the use + of β for reporting atomic displacement parameters; U is preferred [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "beta_22"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.beta_22_su a owl:Class ; + :prefLabel "_atom_site_aniso.beta_22_su"@en ; + cif-:_alias.definition_id "_atom_site_aniso_beta_22_su"@en ; + cif-:_definition.id "_atom_site_aniso.beta_22_su"@en ; + cif-:_definition.update "2023-02-15"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the β^ij^ anisotropic atomic displacement components (see + aniso_betaIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the β^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.beta_22"@en ; + cif-:_name.object_id "beta_22_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.beta_23 a owl:Class ; + :prefLabel "_atom_site_aniso.beta_23"@en ; + cif-:_alias.definition_id "_atom_site_aniso_beta_23"@en ; + cif-:_definition.id "_atom_site_aniso.beta_23"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard unitless anisotropic atomic displacement components + which appear in the structure factor term: + + T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } + + h = the Miller indices + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends against the use + of β for reporting atomic displacement parameters; U is preferred [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "beta_23"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.beta_23_su a owl:Class ; + :prefLabel "_atom_site_aniso.beta_23_su"@en ; + cif-:_alias.definition_id "_atom_site_aniso_beta_23_su"@en ; + cif-:_definition.id "_atom_site_aniso.beta_23_su"@en ; + cif-:_definition.update "2023-02-15"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the β^ij^ anisotropic atomic displacement components (see + aniso_betaIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the β^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.beta_23"@en ; + cif-:_name.object_id "beta_23_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.beta_33 a owl:Class ; + :prefLabel "_atom_site_aniso.beta_33"@en ; + cif-:_alias.definition_id "_atom_site_aniso_beta_33"@en ; + cif-:_definition.id "_atom_site_aniso.beta_33"@en ; + cif-:_definition.update "2023-02-16"@en ; + cif-:_description.text """ + These are the standard unitless anisotropic atomic displacement components + which appear in the structure factor term: + + T = exp{-1 sum~i~ [ sum~j~ (β^ij^ h~i~ h~j~) ] } + + h = the Miller indices + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends against the use + of β for reporting atomic displacement parameters; U is preferred [1]. + + Note that U^ij^ = β^ij^/(2 π^2^ a*~i~ a*~j~) = B^ij^/(8 π^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "beta_33"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.beta_33_su a owl:Class ; + :prefLabel "_atom_site_aniso.beta_33_su"@en ; + cif-:_alias.definition_id "_atom_site_aniso_beta_33_su"@en ; + cif-:_definition.id "_atom_site_aniso.beta_33_su"@en ; + cif-:_definition.update "2023-02-15"@en ; + cif-:_description.text """ + These are the standard uncertainty values (SU) for the standard + form of the β^ij^ anisotropic atomic displacement components (see + aniso_betaIJ). Because these values are TYPE measurand, the su values + may in practice be auto generated as part of the β^ij^ calculation."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.beta_33"@en ; + cif-:_name.object_id "beta_33_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_site_aniso.label a owl:Class ; + :prefLabel "_atom_site_aniso.label"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_label', '_atom_site_anisotrop.id']"@en ; + cif-:_definition.id "_atom_site_aniso.label"@en ; + cif-:_definition.update "2019-04-03"@en ; + cif-:_description.text """ + Anisotropic atomic displacement parameters are usually looped in + a separate list. If this is the case, this code must match the + _atom_site.label of the associated atom in the atom coordinate + list and conform with the same rules described in _atom_site.label."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "label"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_atom_site_aniso.matrix_B a owl:Class ; + :prefLabel "_atom_site_aniso.matrix_B"@en ; + cif-:_definition.id "_atom_site_aniso.matrix_B"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + The symmetric anisotropic atomic displacement matrix B."""@en ; + cif-:_method.expression """ + With a as atom_site_aniso + + a.matrix_B = [[ a.B_11, a.B_12, a.B_13 ], + [ a.B_12, a.B_22, a.B_23 ], + [ a.B_13, a.B_23, a.B_33 ]]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "matrix_B"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_atom_site_aniso.matrix_B_su a owl:Class ; + :prefLabel "_atom_site_aniso.matrix_B_su"@en ; + cif-:_definition.id "_atom_site_aniso.matrix_B_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_site_aniso.matrix_B."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.matrix_B"@en ; + cif-:_name.object_id "matrix_B_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_atom_site_aniso.matrix_U a owl:Class ; + :prefLabel "_atom_site_aniso.matrix_U"@en ; + cif-:_definition.id "_atom_site_aniso.matrix_U"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + The symmetric anisotropic atomic displacement matrix U."""@en ; + cif-:_method.expression """ + With a as atom_site_aniso + + a.matrix_U = [[ a.U_11, a.U_12, a.U_13 ], + [ a.U_12, a.U_22, a.U_23 ], + [ a.U_13, a.U_23, a.U_33 ]]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "matrix_U"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_atom_site_aniso.matrix_U_su a owl:Class ; + :prefLabel "_atom_site_aniso.matrix_U_su"@en ; + cif-:_definition.id "_atom_site_aniso.matrix_U_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_site_aniso.matrix_U."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.matrix_U"@en ; + cif-:_name.object_id "matrix_U_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_atom_site_aniso.matrix_beta a owl:Class ; + :prefLabel "_atom_site_aniso.matrix_beta"@en ; + cif-:_alias.definition_id "_atom_site.tensor_beta"@en ; + cif-:_definition.id "_atom_site_aniso.matrix_beta"@en ; + cif-:_definition.update "2023-06-16"@en ; + cif-:_description.text """ + The symmetric anisotropic atomic displacement parameter (ADP) matrix, β, + which appears in a structure factor expression. + + The contribution of the ADPs to the calculation of the structure factor is + given as: + + T = exp(-1 * Sum(Sum(β^ij^ * h~i~ * h~j~, j=1:3), i=1:3)) + + where β^ij^ are the matrix elements, and h~m~ are the Miller indices. + + The ADP matrix β, is related to the ADP matrices U and B, as follows: + + |a~1~* 0 0 | |t^11^ t^12^ t^13^| |a~1~* 0 0 | + β = C * | 0 a~2~* 0 | * |t^12^ t^22^ t^23^| * | 0 a~2~* 0 | + | 0 0 a~3~*| |t^13^ t^23^ t^33^| | 0 0 a~3~*| + + where C is a constant (2 * π^2^ for U, and 0.25 for B), a~i~* is the + length of the respective reciprocal unit cell vector, and t represents + the individual anisotropic values, U^ij^ or B^ij^."""@en ; + cif-:_method.expression """ + With a as atom_site_aniso + + label = a.label + + If (a.ADP_type == 'betaani') + { + a.matrix_beta = [[ a.beta_11, a.beta_12, a.beta_13 ], + [ a.beta_12, a.beta_22, a.beta_23 ], + [ a.beta_13, a.beta_23, a.beta_33 ]] + } + Else + { + If (a.ADP_type == 'Uani') + { + UIJ = b.matrix_U + } + Else If (a.ADP_type == 'Bani') + { + UIJ = b.matrix_B / (8 * Pi**2) + } + Else { + If (a.ADP_type == 'Uiso') + { + Loop b as atom_site + { + If(label == b.label) + { + U = b.U_iso_or_equiv + Break + } + } + } + Else If (a.ADP_type == 'Biso') + { + Loop b as atom_site + { + If(label == b.label) + { + U = b.B_iso_or_equiv / (8 * Pi**2) + Break + } + } + } + UIJ = U * _cell.convert_Uiso_to_Uij + } + CUB = _cell.convert_Uij_to_betaij + a.matrix_beta = CUB * UIJ * CUB + }"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "matrix_beta"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_atom_site_aniso.matrix_beta_su a owl:Class ; + :prefLabel "_atom_site_aniso.matrix_beta_su"@en ; + cif-:_alias.definition_id "_atom_site.tensor_beta_su"@en ; + cif-:_definition.id "_atom_site_aniso.matrix_beta_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_site_aniso.matrix_beta."""@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_site_aniso.matrix_beta"@en ; + cif-:_name.object_id "matrix_beta_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_atom_site_aniso.ratio a owl:Class ; + :prefLabel "_atom_site_aniso.ratio"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_ratio', '_atom_site_anisotrop.ratio', '_atom_site.aniso_ratio']"@en ; + cif-:_definition.id "_atom_site_aniso.ratio"@en ; + cif-:_definition.update "2023-01-16"@en ; + cif-:_description.text """ + Ratio of the maximum to minimum eigenvalues of the atomic displacement + ellipsoids."""@en ; + cif-:_enumeration.range "1.0:"@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.object_id "ratio"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_site_aniso.type_symbol a owl:Class ; + :prefLabel "_atom_site_aniso.type_symbol"@en ; + cif-:_alias.definition_id "['_atom_site_aniso_type_symbol', '_atom_site_anisotrop.type_symbol']"@en ; + cif-:_definition.id "_atom_site_aniso.type_symbol"@en ; + cif-:_definition.update "2023-01-16"@en ; + cif-:_description.text """ + This _atom_type.symbol code links the anisotropic atomic displacement + parameters to the atom type data associated with this site and must match + one of the _atom_type.symbol codes in this list."""@en ; + cif-:_method.expression """ + _atom_site_aniso.type_symbol = AtomType ( _atom_site_aniso.label )"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_site_aniso"@en ; + cif-:_name.linked_item_id "_atom_type.symbol"@en ; + cif-:_name.object_id "type_symbol"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :ATOM_SITE_ANISO, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_atom_sites.solution_hydrogens a owl:Class ; + :prefLabel "_atom_sites.solution_hydrogens"@en ; + cif-:_alias.definition_id "_atom_sites_solution_hydrogens"@en ; + cif-:_definition.id "_atom_sites.solution_hydrogens"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Codes which identify the methods used to locate the initial + atom sites. The *_primary code identifies how the first + atom sites were determined; the *_secondary code identifies + how the remaining non-hydrogen sites were located; and the + *_hydrogens code identifies how the hydrogen sites were located. + + Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., + Miller, R. and Usón, I. (2001). Ab initio phasing. + In International Tables for Crystallography, + Vol. F. Crystallography of biological macromolecules, + edited by M. G. Rossmann and E. Arnold, ch. 16.1. + Dordrecht: Kluwer Academic Publishers."""@en ; + cif-:_enumeration_set.detail "['\\n Difference Fourier map.', '\\n Real-space vector search.', '\\n Heavy-atom method.', '\\n Structure-invariant direct methods.', '\\n Inferred from neighbouring sites.', '\\n Anomalous-dispersion techniques.', '\\n Isomorphous structure methods.', '\\n A mixture of \"geom\" and \"difmap\".', '\\n Coordinates were not determined.', '\\n Dual-space method (Sheldrick et al., 2001).', '\\n Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004).\\n Acta Cryst. A60, 134-141].', '\\n A method not included elsewhere in this list.']"@en ; + cif-:_enumeration_set.state "['difmap', 'vecmap', 'heavy', 'direct', 'geom', 'disper', 'isomor', 'mixed', 'notdet', 'dual', 'iterative', 'other']"@en ; + cif-:_name.category_id "atom_sites"@en ; + cif-:_name.object_id "solution_hydrogens"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITES, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_atom_sites.solution_primary a owl:Class ; + :prefLabel "_atom_sites.solution_primary"@en ; + cif-:_alias.definition_id "_atom_sites_solution_primary"@en ; + cif-:_definition.id "_atom_sites.solution_primary"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Codes which identify the methods used to locate the initial + atom sites. The *_primary code identifies how the first + atom sites were determined; the *_secondary code identifies + how the remaining non-hydrogen sites were located; and the + *_hydrogens code identifies how the hydrogen sites were located. + + Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., + Miller, R. and Usón, I. (2001). Ab initio phasing. + In International Tables for Crystallography, + Vol. F. Crystallography of biological macromolecules, + edited by M. G. Rossmann and E. Arnold, ch. 16.1. + Dordrecht: Kluwer Academic Publishers."""@en ; + cif-:_enumeration_set.detail "['\\n Difference Fourier map.', '\\n Real-space vector search.', '\\n Heavy-atom method.', '\\n Structure-invariant direct methods.', '\\n Inferred from neighbouring sites.', '\\n Anomalous-dispersion techniques.', '\\n Isomorphous structure methods.', '\\n Coordinates were not determined.', '\\n Dual-space method (Sheldrick et al., 2001).', '\\n Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004).\\n Acta Cryst. A60, 134-141].', '\\n A method not included elsewhere in this list.']"@en ; + cif-:_enumeration_set.state "['difmap', 'vecmap', 'heavy', 'direct', 'geom', 'disper', 'isomor', 'notdet', 'dual', 'iterative', 'other']"@en ; + cif-:_name.category_id "atom_sites"@en ; + cif-:_name.object_id "solution_primary"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITES, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_atom_sites.solution_secondary a owl:Class ; + :prefLabel "_atom_sites.solution_secondary"@en ; + cif-:_alias.definition_id "_atom_sites_solution_secondary"@en ; + cif-:_definition.id "_atom_sites.solution_secondary"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Codes which identify the methods used to locate the initial + atom sites. The *_primary code identifies how the first + atom sites were determined; the *_secondary code identifies + how the remaining non-hydrogen sites were located; and the + *_hydrogens code identifies how the hydrogen sites were located. + + Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., + Miller, R. and Usón, I. (2001). Ab initio phasing. + In International Tables for Crystallography, + Vol. F. Crystallography of biological macromolecules, + edited by M. G. Rossmann and E. Arnold, ch. 16.1. + Dordrecht: Kluwer Academic Publishers."""@en ; + cif-:_enumeration_set.detail "['\\n Difference Fourier map.', '\\n Real-space vector search.', '\\n Heavy-atom method.', '\\n Structure-invariant direct methods.', '\\n Inferred from neighbouring sites.', '\\n Anomalous-dispersion techniques.', '\\n Isomorphous structure methods.', '\\n Coordinates were not determined.', '\\n Dual-space method (Sheldrick et al., 2001).', '\\n Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004).\\n Acta Cryst. A60, 134-141].', '\\n A method not included elsewhere in this list.']"@en ; + cif-:_enumeration_set.state "['difmap', 'vecmap', 'heavy', 'direct', 'geom', 'disper', 'isomor', 'notdet', 'dual', 'iterative', 'other']"@en ; + cif-:_name.category_id "atom_sites"@en ; + cif-:_name.object_id "solution_secondary"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_SITES, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_atom_sites.special_details a owl:Class ; + :prefLabel "_atom_sites.special_details"@en ; + cif-:_alias.definition_id "_atom_sites_special_details"@en ; + cif-:_definition.id "_atom_sites.special_details"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Information about atomic coordinates not coded elsewhere in the CIF."""@en ; + cif-:_name.category_id "atom_sites"@en ; + cif-:_name.object_id "special_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :ATOM_SITES, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_atom_sites_Cartn_transform.axes a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.axes"@en ; + cif-:_alias.definition_id "['_atom_sites_Cartn_transform_axes', '_atom_sites.Cartn_transform_axes']"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.axes"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Description of the relative alignment of the crystal cell axes to the + Cartesian orthogonal axes as applied in the transformation matrix + _atom_sites_Cartn_transform.matrix."""@en ; + cif-:_description_example.case "a parallel to x; b in the plane of x & y"@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "axes"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_atom_sites_Cartn_transform.mat_11 a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_11"@en ; + cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_11', '_atom_sites.Cartn_transf_matrix[1][1]']"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_11"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform fractional coordinates in the ATOM_SITE category + to Cartesian coordinates. The axial alignments of this transformation are + described in _atom_sites_Cartn_transform.axes. The 3x1 translation is + defined in _atom_sites_Cartn_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_method.expression """ + With c as cell + + _enumeration.default = + c.length_a*Sind(c.angle_beta)*Sind(c.reciprocal_angle_gamma)"""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "mat_11"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_11_su a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_11_su"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_11_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_Cartn_transform.mat_11."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_11"@en ; + cif-:_name.object_id "mat_11_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_12 a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_12"@en ; + cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_12', '_atom_sites.Cartn_transf_matrix[1][2]']"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_12"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform fractional coordinates in the ATOM_SITE category + to Cartesian coordinates. The axial alignments of this transformation are + described in _atom_sites_Cartn_transform.axes. The 3x1 translation is + defined in _atom_sites_Cartn_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_method.expression """ + _enumeration.default = 0."""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "mat_12"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_12_su a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_12_su"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_12_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_Cartn_transform.mat_12."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_12"@en ; + cif-:_name.object_id "mat_12_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_13 a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_13"@en ; + cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_13', '_atom_sites.Cartn_transf_matrix[1][3]']"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_13"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform fractional coordinates in the ATOM_SITE category + to Cartesian coordinates. The axial alignments of this transformation are + described in _atom_sites_Cartn_transform.axes. The 3x1 translation is + defined in _atom_sites_Cartn_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_method.expression """ + _enumeration.default = 0."""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "mat_13"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_13_su a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_13_su"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_13_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_Cartn_transform.mat_13."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_13"@en ; + cif-:_name.object_id "mat_13_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_21 a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_21"@en ; + cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_21', '_atom_sites.Cartn_transf_matrix[2][1]']"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_21"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform fractional coordinates in the ATOM_SITE category + to Cartesian coordinates. The axial alignments of this transformation are + described in _atom_sites_Cartn_transform.axes. The 3x1 translation is + defined in _atom_sites_Cartn_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_method.expression """ + with c as cell + + _enumeration.default = + -c.length_a*Sind(c.angle_beta)*Cosd(c.reciprocal_angle_gamma)"""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "mat_21"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_21_su a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_21_su"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_21_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_Cartn_transform.mat_21."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_21"@en ; + cif-:_name.object_id "mat_21_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_22 a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_22"@en ; + cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_22', '_atom_sites.Cartn_transf_matrix[2][2]']"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_22"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform fractional coordinates in the ATOM_SITE category + to Cartesian coordinates. The axial alignments of this transformation are + described in _atom_sites_Cartn_transform.axes. The 3x1 translation is + defined in _atom_sites_Cartn_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_method.expression """ + With c as cell + + _enumeration.default = c.length_b * Sind(c.angle_alpha)"""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "mat_22"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_22_su a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_22_su"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_22_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_Cartn_transform.mat_22."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_22"@en ; + cif-:_name.object_id "mat_22_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_23 a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_23"@en ; + cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_23', '_atom_sites.Cartn_transf_matrix[2][3]']"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_23"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform fractional coordinates in the ATOM_SITE category + to Cartesian coordinates. The axial alignments of this transformation are + described in _atom_sites_Cartn_transform.axes. The 3x1 translation is + defined in _atom_sites_Cartn_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_method.expression """ + _enumeration.default = 0."""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "mat_23"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_23_su a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_23_su"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_23_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_Cartn_transform.mat_23."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_23"@en ; + cif-:_name.object_id "mat_23_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_31 a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_31"@en ; + cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_31', '_atom_sites.Cartn_transf_matrix[3][1]']"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_31"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform fractional coordinates in the ATOM_SITE category + to Cartesian coordinates. The axial alignments of this transformation are + described in _atom_sites_Cartn_transform.axes. The 3x1 translation is + defined in _atom_sites_Cartn_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_method.expression """ + With c as cell + + _enumeration.default = c.length_a * Cosd(c.angle_beta)"""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "mat_31"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_31_su a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_31_su"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_31_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_Cartn_transform.mat_31."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_31"@en ; + cif-:_name.object_id "mat_31_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_32 a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_32"@en ; + cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_32', '_atom_sites.Cartn_transf_matrix[3][2]']"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_32"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform fractional coordinates in the ATOM_SITE category + to Cartesian coordinates. The axial alignments of this transformation are + described in _atom_sites_Cartn_transform.axes. The 3x1 translation is + defined in _atom_sites_Cartn_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_method.expression """ + With c as cell + + _enumeration.default = c.length_b * Cosd(c.angle_alpha)"""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "mat_32"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_32_su a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_32_su"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_32_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_Cartn_transform.mat_32."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_32"@en ; + cif-:_name.object_id "mat_32_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_33 a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_33"@en ; + cif-:_alias.definition_id "['_atom_sites_Cartn_tran_matrix_33', '_atom_sites.Cartn_transf_matrix[3][3]']"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_33"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform fractional coordinates in the ATOM_SITE category + to Cartesian coordinates. The axial alignments of this transformation are + described in _atom_sites_Cartn_transform.axes. The 3x1 translation is + defined in _atom_sites_Cartn_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )Cartesian = mat|21 22 23| * ( y )fractional + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_method.expression """ + _enumeration.default = _cell.length_c"""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "mat_33"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_Cartn_transform.mat_33_su a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.mat_33_su"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.mat_33_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_Cartn_transform.mat_33."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_Cartn_transform.mat_33"@en ; + cif-:_name.object_id "mat_33_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_Cartn_transform.matrix a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.matrix"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.matrix"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + Matrix used to transform fractional coordinates in the ATOM_SITE + category to Cartesian coordinates. The axial alignments of this + transformation are described in _atom_sites_Cartn_transform.axes. + The 3 x 1 translation is defined in _atom_sites_Cartn_transform.vector. + + x' |11 12 13| x | 1 | + ( y' ) Cartesian = |21 22 23| * ( y ) fractional + v| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial + assignments with cell vectors a,b,c aligned with orthogonal + axes X,Y,Z so that c||Z and b in plane YZ."""@en ; + cif-:_method.expression """ + With a as atom_sites_Cartn_transform + + _atom_sites_Cartn_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13], + [a.mat_21, a.mat_22, a.mat_23], + [a.mat_31, a.mat_32, a.mat_33]]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "matrix"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_atom_sites_Cartn_transform.matrix_su a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.matrix_su"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.matrix_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_Cartn_transform.matrix."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_Cartn_transform.matrix"@en ; + cif-:_name.object_id "matrix_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_atom_sites_Cartn_transform.vec_1 a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.vec_1"@en ; + cif-:_alias.definition_id "['_atom_sites_Cartn_tran_vector_1', '_atom_sites.Cartn_transf_vector[1]']"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.vec_1"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + The 3x1 translation that is used with _atom_sites_cartn_transform.matrix + to transform fractional coordinates in the ATOM_SITE category to Cartesian + coordinates. The axial alignments of this transformation are described + in _atom_sites_Cartn_transform.axes."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "vec_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_Cartn_transform.vec_1_su a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.vec_1_su"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.vec_1_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_Cartn_transform.vec_1."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_Cartn_transform.vec_1"@en ; + cif-:_name.object_id "vec_1_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_Cartn_transform.vec_2 a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.vec_2"@en ; + cif-:_alias.definition_id "['_atom_sites_Cartn_tran_vector_2', '_atom_sites.Cartn_transf_vector[2]']"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.vec_2"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + The 3x1 translation that is used with _atom_sites_cartn_transform.matrix + to transform fractional coordinates in the ATOM_SITE category to Cartesian + coordinates. The axial alignments of this transformation are described + in _atom_sites_Cartn_transform.axes."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "vec_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_Cartn_transform.vec_2_su a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.vec_2_su"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.vec_2_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_Cartn_transform.vec_2."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_Cartn_transform.vec_2"@en ; + cif-:_name.object_id "vec_2_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_Cartn_transform.vec_3 a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.vec_3"@en ; + cif-:_alias.definition_id "['_atom_sites_Cartn_tran_vector_3', '_atom_sites.Cartn_transf_vector[3]']"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.vec_3"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + The 3x1 translation that is used with _atom_sites_cartn_transform.matrix + to transform fractional coordinates in the ATOM_SITE category to Cartesian + coordinates. The axial alignments of this transformation are described + in _atom_sites_Cartn_transform.axes."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "vec_3"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_Cartn_transform.vec_3_su a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.vec_3_su"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.vec_3_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_Cartn_transform.vec_3."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_Cartn_transform.vec_3"@en ; + cif-:_name.object_id "vec_3_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_Cartn_transform.vector a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.vector"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.vector"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + The 3x1 translation is used with _atom_sites_Cartn_transform.matrix + used to transform fractional coordinates to Cartesian coordinates. + The axial alignments of this transformation are described in + _atom_sites_Cartn_transform.axes."""@en ; + cif-:_method.expression """ + With t as atom_sites_Cartn_transform + + _atom_sites_Cartn_transform.vector = [ t.vec_1, t.vec_2, t.vec_3 ]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.object_id "vector"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_atom_sites_Cartn_transform.vector_su a owl:Class ; + :prefLabel "_atom_sites_Cartn_transform.vector_su"@en ; + cif-:_definition.id "_atom_sites_Cartn_transform.vector_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_Cartn_transform.vector."""@en ; + cif-:_name.category_id "atom_sites_Cartn_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_Cartn_transform.vector"@en ; + cif-:_name.object_id "vector_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_CARTN_TRANSFORM, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_atom_sites_fract_transform.axes a owl:Class ; + :prefLabel "_atom_sites_fract_transform.axes"@en ; + cif-:_alias.definition_id "['_atom_sites_fract_transform_axes', '_atom_sites.fract_transform_axes']"@en ; + cif-:_definition.id "_atom_sites_fract_transform.axes"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Description of the relative alignment of the crystal cell axes to the + Cartesian orthogonal axes as applied in the transformation matrix + _atom_sites_fract_transform.matrix."""@en ; + cif-:_description_example.case "a parallel to x; b in the plane of x & y"@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "axes"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_atom_sites_fract_transform.mat_11 a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_11"@en ; + cif-:_alias.definition_id "['_atom_sites_fract_tran_matrix_11', '_atom_sites.fract_transf_matrix[1][1]']"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_11"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform Cartesian coordinates in the ATOM_SITE category + to fractional coordinates. The axial alignments of this transformation are + described in _atom_sites_fract_transform.axes. The 3x1 translation is + defined in _atom_sites_fract_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "mat_11"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_fract_transform.mat_11_su a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_11_su"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_11_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_fract_transform.mat_11."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_11"@en ; + cif-:_name.object_id "mat_11_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_fract_transform.mat_12 a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_12"@en ; + cif-:_alias.definition_id "['_atom_sites_fract_tran_matrix_12', '_atom_sites.fract_transf_matrix[1][2]']"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_12"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform Cartesian coordinates in the ATOM_SITE category + to fractional coordinates. The axial alignments of this transformation are + described in _atom_sites_fract_transform.axes. The 3x1 translation is + defined in _atom_sites_fract_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "mat_12"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_fract_transform.mat_12_su a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_12_su"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_12_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_fract_transform.mat_12."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_12"@en ; + cif-:_name.object_id "mat_12_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_fract_transform.mat_13 a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_13"@en ; + cif-:_alias.definition_id "['_atom_sites_fract_tran_matrix_13', '_atom_sites.fract_transf_matrix[1][3]']"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_13"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform Cartesian coordinates in the ATOM_SITE category + to fractional coordinates. The axial alignments of this transformation are + described in _atom_sites_fract_transform.axes. The 3x1 translation is + defined in _atom_sites_fract_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "mat_13"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_fract_transform.mat_13_su a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_13_su"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_13_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_fract_transform.mat_13."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_13"@en ; + cif-:_name.object_id "mat_13_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_fract_transform.mat_21 a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_21"@en ; + cif-:_alias.definition_id "['_atom_sites_fract_tran_matrix_21', '_atom_sites.fract_transf_matrix[2][1]']"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_21"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform Cartesian coordinates in the ATOM_SITE category + to fractional coordinates. The axial alignments of this transformation are + described in _atom_sites_fract_transform.axes. The 3x1 translation is + defined in _atom_sites_fract_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "mat_21"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_fract_transform.mat_21_su a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_21_su"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_21_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_fract_transform.mat_21."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_21"@en ; + cif-:_name.object_id "mat_21_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_fract_transform.mat_22 a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_22"@en ; + cif-:_alias.definition_id "['_atom_sites_fract_tran_matrix_22', '_atom_sites.fract_transf_matrix[2][2]']"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_22"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform Cartesian coordinates in the ATOM_SITE category + to fractional coordinates. The axial alignments of this transformation are + described in _atom_sites_fract_transform.axes. The 3x1 translation is + defined in _atom_sites_fract_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "mat_22"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_fract_transform.mat_22_su a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_22_su"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_22_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_fract_transform.mat_22."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_22"@en ; + cif-:_name.object_id "mat_22_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_fract_transform.mat_23 a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_23"@en ; + cif-:_alias.definition_id "['_atom_sites_fract_tran_matrix_23', '_atom_sites.fract_transf_matrix[2][3]']"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_23"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform Cartesian coordinates in the ATOM_SITE category + to fractional coordinates. The axial alignments of this transformation are + described in _atom_sites_fract_transform.axes. The 3x1 translation is + defined in _atom_sites_fract_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "mat_23"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_fract_transform.mat_23_su a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_23_su"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_23_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_fract_transform.mat_23."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_23"@en ; + cif-:_name.object_id "mat_23_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_fract_transform.mat_31 a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_31"@en ; + cif-:_alias.definition_id "['_atom_sites_fract_tran_matrix_31', '_atom_sites.fract_transf_matrix[3][1]']"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_31"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform Cartesian coordinates in the ATOM_SITE category + to fractional coordinates. The axial alignments of this transformation are + described in _atom_sites_fract_transform.axes. The 3x1 translation is + defined in _atom_sites_fract_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "mat_31"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_fract_transform.mat_31_su a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_31_su"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_31_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_fract_transform.mat_31."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_31"@en ; + cif-:_name.object_id "mat_31_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_fract_transform.mat_32 a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_32"@en ; + cif-:_alias.definition_id "['_atom_sites_fract_tran_matrix_32', '_atom_sites.fract_transf_matrix[3][2]']"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_32"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform Cartesian coordinates in the ATOM_SITE category + to fractional coordinates. The axial alignments of this transformation are + described in _atom_sites_fract_transform.axes. The 3x1 translation is + defined in _atom_sites_fract_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "mat_32"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_fract_transform.mat_32_su a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_32_su"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_32_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_fract_transform.mat_32."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_32"@en ; + cif-:_name.object_id "mat_32_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_fract_transform.mat_33 a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_33"@en ; + cif-:_alias.definition_id "['_atom_sites_fract_tran_matrix_33', '_atom_sites.fract_transf_matrix[3][3]']"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_33"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform Cartesian coordinates in the ATOM_SITE category + to fractional coordinates. The axial alignments of this transformation are + described in _atom_sites_fract_transform.axes. The 3x1 translation is + defined in _atom_sites_fract_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )fractional = mat|21 22 23| * ( y )Cartesian + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial assignments with + cell vectors a,b,c aligned with orthogonal axes X,Y,Z so that c||Z and + b in plane YZ."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "mat_33"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_fract_transform.mat_33_su a owl:Class ; + :prefLabel "_atom_sites_fract_transform.mat_33_su"@en ; + cif-:_definition.id "_atom_sites_fract_transform.mat_33_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_fract_transform.mat_33."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_fract_transform.mat_33"@en ; + cif-:_name.object_id "mat_33_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_fract_transform.matrix a owl:Class ; + :prefLabel "_atom_sites_fract_transform.matrix"@en ; + cif-:_definition.id "_atom_sites_fract_transform.matrix"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + Matrix used to transform Cartesian coordinates in the ATOM_SITE + category to fractional coordinates. The axial alignments of this + transformation are described in _atom_sites_fract_transform.axes. + The 3 x 1 translation is defined in _atom_sites_fract_transform.vector. + + x' |11 12 13| x | 1 | + ( y' )fractional = mat |21 22 23| * ( y ) Cartesian + vec| 2 | + z' |31 32 33| z | 3 | + + The default transformation matrix uses Rollet's axial + assignments with cell vectors a,b,c aligned with orthogonal + axes X,Y,Z so that c||Z and b in plane YZ."""@en ; + cif-:_method.expression """ + With a as atom_sites_fract_transform + + _atom_sites_fract_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13], + [a.mat_21, a.mat_22, a.mat_23], + [a.mat_31, a.mat_32, a.mat_33]]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "matrix"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_atom_sites_fract_transform.matrix_su a owl:Class ; + :prefLabel "_atom_sites_fract_transform.matrix_su"@en ; + cif-:_definition.id "_atom_sites_fract_transform.matrix_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_fract_transform.matrix."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_fract_transform.matrix"@en ; + cif-:_name.object_id "matrix_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_atom_sites_fract_transform.vec_1 a owl:Class ; + :prefLabel "_atom_sites_fract_transform.vec_1"@en ; + cif-:_alias.definition_id "['_atom_sites_fract_tran_vector_1', '_atom_sites.fract_transf_vector[1]']"@en ; + cif-:_definition.id "_atom_sites_fract_transform.vec_1"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + The 3x1 translation that is used with _atom_sites_fract_transform.matrix + to transform Cartesian coordinates in the ATOM_SITE category to fractional + coordinates. The axial alignments of this transformation are described + in _atom_sites_fract_transform.axes."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "vec_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_fract_transform.vec_1_su a owl:Class ; + :prefLabel "_atom_sites_fract_transform.vec_1_su"@en ; + cif-:_definition.id "_atom_sites_fract_transform.vec_1_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_fract_transform.vec_1."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_fract_transform.vec_1"@en ; + cif-:_name.object_id "vec_1_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_fract_transform.vec_2 a owl:Class ; + :prefLabel "_atom_sites_fract_transform.vec_2"@en ; + cif-:_alias.definition_id "['_atom_sites_fract_tran_vector_2', '_atom_sites.fract_transf_vector[2]']"@en ; + cif-:_definition.id "_atom_sites_fract_transform.vec_2"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + The 3x1 translation that is used with _atom_sites_fract_transform.matrix + to transform Cartesian coordinates in the ATOM_SITE category to fractional + coordinates. The axial alignments of this transformation are described + in _atom_sites_fract_transform.axes."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "vec_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_fract_transform.vec_2_su a owl:Class ; + :prefLabel "_atom_sites_fract_transform.vec_2_su"@en ; + cif-:_definition.id "_atom_sites_fract_transform.vec_2_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_fract_transform.vec_2."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_fract_transform.vec_2"@en ; + cif-:_name.object_id "vec_2_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_fract_transform.vec_3 a owl:Class ; + :prefLabel "_atom_sites_fract_transform.vec_3"@en ; + cif-:_alias.definition_id "['_atom_sites_fract_tran_vector_3', '_atom_sites.fract_transf_vector[3]']"@en ; + cif-:_definition.id "_atom_sites_fract_transform.vec_3"@en ; + cif-:_definition.update "2021-07-21"@en ; + cif-:_description.text """ + The 3x1 translation that is used with _atom_sites_fract_transform.matrix + to transform Cartesian coordinates in the ATOM_SITE category to fractional + coordinates. The axial alignments of this transformation are described + in _atom_sites_fract_transform.axes."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "vec_3"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_sites_fract_transform.vec_3_su a owl:Class ; + :prefLabel "_atom_sites_fract_transform.vec_3_su"@en ; + cif-:_definition.id "_atom_sites_fract_transform.vec_3_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_fract_transform.vec_3."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_fract_transform.vec_3"@en ; + cif-:_name.object_id "vec_3_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_sites_fract_transform.vector a owl:Class ; + :prefLabel "_atom_sites_fract_transform.vector"@en ; + cif-:_definition.id "_atom_sites_fract_transform.vector"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The 3x1 translation is used with _atom_sites_fract_transform.matrix + used to transform Cartesian coordinates to fractional coordinates. + The axial alignments of this transformation are described in + _atom_sites_fract_transform.axes."""@en ; + cif-:_method.expression """ + With t as atom_sites_fract_transform + + _atom_sites_fract_transform.vector = [ t.vec_1, t.vec_2, t.vec_3 ]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.object_id "vector"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_atom_sites_fract_transform.vector_su a owl:Class ; + :prefLabel "_atom_sites_fract_transform.vector_su"@en ; + cif-:_definition.id "_atom_sites_fract_transform.vector_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_sites_fract_transform.vector."""@en ; + cif-:_name.category_id "atom_sites_fract_transform"@en ; + cif-:_name.linked_item_id "_atom_sites_fract_transform.vector"@en ; + cif-:_name.object_id "vector_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_SITES_FRACT_TRANSFORM, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_atom_type.analytical_mass_percent a owl:Class ; + :prefLabel "_atom_type.analytical_mass_percent"@en ; + cif-:_alias.definition_id "['_atom_type_analytical_mass_%', '_atom_type.analytical_mass_%']"@en ; + cif-:_definition.id "_atom_type.analytical_mass_percent"@en ; + cif-:_definition.update "2013-04-11"@en ; + cif-:_description.text """ + Mass percentage of this atom type derived from chemical analysis."""@en ; + cif-:_enumeration.range "0.0:100.0"@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.object_id "analytical_mass_percent"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_atom_type.analytical_mass_percent_su a owl:Class ; + :prefLabel "_atom_type.analytical_mass_percent_su"@en ; + cif-:_definition.id "_atom_type.analytical_mass_percent_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_type.analytical_mass_percent."""@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.linked_item_id "_atom_type.analytical_mass_percent"@en ; + cif-:_name.object_id "analytical_mass_percent_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_atom_type.atomic_mass a owl:Class ; + :prefLabel "_atom_type.atomic_mass"@en ; + cif-:_definition.id "_atom_type.atomic_mass"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Mass of this atom type."""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['1.008', '2.008', '1.008', '4.003', '6.941', '6.941', '9.012', '9.012', '10.811', '12.011', '14.007', '15.999', '15.999', '18.998', '18.998', '20.179', '22.990', '22.990', '24.305', '24.305', '26.982', '26.982', '28.086', '28.086', '30.974', '32.066', '35.453', '35.453', '39.948', '39.098', '39.098', '40.078', '40.078', '44.956', '44.956', '47.88', '47.88', '47.88', '47.88', '50.942', '50.942', '50.942', '50.942', '51.996', '51.996', '51.996', '54.938', '54.938', '54.938', '54.938', '55.847', '55.847', '55.847', '58.933', '58.933', '58.933', '58.69', '58.69', '58.69', '63.546', '63.546', '63.546', '65.39', '65.39', '69.723', '69.723', '72.59', '72.59', '74.922', '78.96', '79.904', '79.904', '83.80', '85.468', '85.468', '87.62', '87.62', '88.906', '88.906', '91.224', '91.224', '92.906', '92.906', '92.906', '95.94', '95.94', '95.94', '95.94', '98.906', '101.07', '101.07', '101.07', '102.906', '102.906', '102.906', '106.42', '106.42', '106.42', '107.868', '107.868', '107.868', '112.41', '112.41', '114.82', '114.82', '118.71', '118.71', '118.71', '121.75', '121.75', '121.75', '127.60', '126.905', '126.905', '131.29', '132.905', '132.905', '137.33', '137.33', '138.906', '138.906', '140.12', '140.12', '140.12', '140.908', '140.908', '140.908', '144.24', '144.24', '147.', '150.36', '150.36', '151.96', '151.96', '151.96', '157.25', '157.25', '158.926', '158.926', '162.5', '162.5', '164.93', '164.93', '167.26', '167.26', '168.934', '168.934', '173.04', '173.04', '173.04', '174.967', '174.967', '178.49', '178.49', '180.948', '180.948', '183.85', '183.85', '186.207', '190.2', '190.2', '192.22', '192.22', '192.22', '195.08', '195.08', '195.08', '196.966', '196.966', '196.966', '200.59', '200.59', '200.59', '204.383', '204.383', '204.383', '207.2', '207.2', '207.2', '208.980', '208.980', '208.980', '209.', '210.', '222.', '223.', '226.025', '226.025', '227.', '227.', '232.038', '232.038', '231.036', '238.029', '238.029', '238.029', '238.029', '237.048', '237.048', '237.048', '237.048', '242.', '242.', '242.', '242.', '243.', '247.', '247.', '249.']"@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.object_id "atomic_mass"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "dalton"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type.atomic_number a owl:Class ; + :prefLabel "_atom_type.atomic_number"@en ; + cif-:_definition.id "_atom_type.atomic_number"@en ; + cif-:_definition.update "2023-06-01"@en ; + cif-:_description.text """ + Atomic number of this atom type."""@en ; + cif-:_enumeration.def_index_id "_atom_type.element_symbol"@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_enumeration_default.index "['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og']"@en ; + cif-:_enumeration_default.value "['1', '1', '2', '3', '4', '5', '6', '7', '8', '9', '10', '11', '12', '13', '14', '15', '16', '17', '18', '19', '20', '21', '22', '23', '24', '25', '26', '27', '28', '29', '30', '31', '32', '33', '34', '35', '36', '37', '38', '39', '40', '41', '42', '43', '44', '45', '46', '47', '48', '49', '50', '51', '52', '53', '54', '55', '56', '57', '58', '59', '60', '61', '62', '63', '64', '65', '66', '67', '68', '69', '70', '71', '72', '73', '74', '75', '76', '77', '78', '79', '80', '81', '82', '83', '84', '85', '86', '87', '88', '89', '90', '91', '92', '93', '94', '95', '96', '97', '98', '99', '100', '101', '102', '103', '104', '105', '106', '107', '108', '109', '110', '111', '112', '113', '114', '115', '116', '117', '118']"@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.object_id "atomic_number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_atom_type.description a owl:Class ; + :prefLabel "_atom_type.description"@en ; + cif-:_alias.definition_id "_atom_type_description"@en ; + cif-:_definition.id "_atom_type.description"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + A description of the atom(s) designated by this atom type. In + most cases this will be the element name and oxidation state of + a single atom species. For disordered or nonstoichiometric + structures it will describe a combination of atom species."""@en ; + cif-:_description_example.case "['deuterium', '0.34Fe+0.66Ni']"@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.object_id "description"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_atom_type.display_colour a owl:Class ; + :prefLabel "_atom_type.display_colour"@en ; + cif-:_definition.id "_atom_type.display_colour"@en ; + cif-:_definition.update "2023-02-06"@en ; + cif-:_description.text """ + The display colour assigned to this atom type. Note that the + possible colours are enumerated in the DISPLAY_COLOUR list + category of items."""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['white', 'blue_light', 'white', '?', '?', '?', '?', '?', '?', 'grey_steel', 'blue', 'red', 'red', 'green', 'green', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'yellow', 'green', 'green', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'yellow', 'green', 'green', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', 'green', 'green', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?']"@en ; + cif-:_enumeration_set.detail "['[ 000, 000, 000 ]', '[ 255, 255, 255 ]', '[ 192, 192, 192 ]', '[ 192, 192, 192 ]', '[ 211, 211, 211 ]', '[ 112, 128, 144 ]', '[ 136, 139, 141 ]', '[ 000, 000, 255 ]', '[ 176, 224, 230 ]', '[ 000, 000, 205 ]', '[ 025, 025, 112 ]', '[ 000, 000, 128 ]', '[ 065, 105, 225 ]', '[ 135, 206, 235 ]', '[ 070, 130, 180 ]', '[ 064, 224, 208 ]', '[ ., ., . ]', '[ 000, 255, 255 ]', '[ 224, 255, 255 ]', '[ 000, 255, 000 ]', '[ 152, 251, 152 ]', '[ 000, 100, 000 ]', '[ 046, 139, 087 ]', '[ 050, 205, 050 ]', '[ 107, 142, 035 ]', '[ 240, 230, 140 ]', '[ 255, 255, 000 ]', '[ 255, 255, 224 ]', '[ 255, 215, 000 ]', '[ 165, 042, 042 ]', '[ 160, 082, 045 ]', '[ 245, 245, 220 ]', '[ 210, 180, 140 ]', '[ 250, 128, 114 ]', '[ 255, 160, 122 ]', '[ 233, 150, 122 ]', '[ 255, 165, 000 ]', '[ 255, 140, 000 ]', '[ 255, 000, 000 ]', '[ 255, 127, 080 ]', '[ 255, 099, 071 ]', '[ 255, 069, 000 ]', '[ 219, 112, 147 ]', '[ 176, 048, 096 ]', '[ 255, 192, 203 ]', '[ 255, 182, 193 ]', '[ 255, 020, 147 ]', '[ 255, 105, 180 ]', '[ 238, 130, 238 ]', '[ 208, 032, 144 ]', '[ 255, 000, 255 ]', '[ 148, 000, 211 ]', '[ 138, 043, 226 ]']"@en ; + cif-:_enumeration_set.state "['black', 'white', 'grey', 'gray', 'grey_light', 'grey_slate', 'grey_steel', 'blue', 'blue_light', 'blue_medium', 'blue_dark', 'blue_navy', 'blue_royal', 'blue_sky', 'blue_steel', 'turquoise', 'colourless', 'cyan', 'cyan_light', 'green', 'green_light', 'green_dark', 'green_sea', 'green_lime', 'green_olive', 'green_khaki', 'yellow', 'yellow_light', 'yellow_gold', 'brown', 'brown_sienna', 'brown_beige', 'brown_tan', 'salmon', 'salmon_light', 'salmon_dark', 'orange', 'orange_dark', 'red', 'red_coral', 'red_tomato', 'red_orange', 'red_violet', 'red_maroon', 'pink', 'pink_light', 'pink_deep', 'pink_hot', 'violet', 'violet_red', 'violet_magenta', 'violet_dark', 'violet_blue']"@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.object_id "display_colour"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Word . + +:_atom_type.electron_count a owl:Class ; + :prefLabel "_atom_type.electron_count"@en ; + cif-:_definition.id "_atom_type.electron_count"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Number of electrons in this atom type."""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['01', '01', '02', '02', '03', '02', '04', '02', '05', '06', '07', '08', '09', '09', '10', '10', '11', '10', '12', '10', '13', '10', '14', '10', '15', '16', '17', '18', '18', '19', '18', '20', '18', '21', '18', '22', '20', '19', '18', '23', '21', '20', '18', '24', '22', '21', '25', '23', '22', '21', '26', '24', '23', '27', '25', '24', '28', '26', '25', '29', '28', '27', '30', '28', '31', '28', '32', '28', '33', '34', '35', '36', '36', '37', '36', '38', '36', '39', '36', '40', '36', '41', '38', '36', '42', '39', '37', '36', '43', '44', '41', '40', '45', '42', '41', '46', '44', '42', '47', '46', '45', '48', '46', '49', '46', '50', '48', '46', '51', '48', '46', '52', '53', '54', '54', '55', '54', '56', '54', '57', '54', '58', '55', '54', '59', '56', '55', '60', '57', '61', '62', '59', '63', '61', '60', '64', '61', '65', '62', '66', '63', '67', '64', '68', '65', '69', '66', '70', '68', '67', '71', '68', '72', '68', '73', '68', '74', '68', '75', '76', '72', '77', '74', '73', '78', '76', '74', '79', '78', '76', '80', '79', '78', '81', '80', '78', '82', '80', '78', '83', '80', '78', '84', '85', '86', '87', '88', '86', '89', '86', '90', '86', '91', '92', '89', '88', '86', '93', '90', '89', '87', '94', '91', '90', '88', '95', '96', '97', '98']"@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.object_id "electron_count"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_atom_type.element_symbol a owl:Class ; + :prefLabel "_atom_type.element_symbol"@en ; + cif-:_definition.id "_atom_type.element_symbol"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Element symbol for of this atom type. The default value is extracted + from the ion-to-element enumeration_default list using the index + value of _atom_type.symbol."""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['H', 'D', 'H', 'He', 'Li', 'Li', 'Be', 'Be', 'B', 'C', 'N', 'O', 'O', 'F', 'F', 'Ne', 'Na', 'Na', 'Mg', 'Mg', 'Al', 'Al', 'Si', 'Si', 'P', 'S', 'Cl', 'Cl', 'Ar', 'K', 'K', 'Ca', 'Ca', 'Sc', 'Sc', 'Ti', 'Ti', 'Ti', 'Ti', 'V', 'V', 'V', 'V', 'Cr', 'Cr', 'Cr', 'Mn', 'Mn', 'Mn', 'Mn', 'Fe', 'Fe', 'Fe', 'Co', 'Co', 'Co', 'Ni', 'Ni', 'Ni', 'Cu', 'Cu', 'Cu', 'Zn', 'Zn', 'Ga', 'Ga', 'Ge', 'Ge', 'As', 'Se', 'Br', 'Br', 'Kr', 'Rb', 'Rb', 'Sr', 'Sr', 'Y', 'Y', 'Zr', 'Zr', 'Nb', 'Nb', 'Nb', 'Mo', 'Mo', 'Mo', 'Mo', 'Tc', 'Ru', 'Ru', 'Ru', 'Rh', 'Rh', 'Rh', 'Pd', 'Pd', 'Pd', 'Ag', 'Ag', 'Ag', 'Cd', 'Cd', 'In', 'In', 'Sn', 'Sn', 'Sn', 'Sb', 'Sb', 'Sb', 'Te', 'I', 'I', 'Xe', 'Cs', 'Cs', 'Ba', 'Ba', 'La', 'La', 'Ce', 'Ce', 'Ce', 'Pr', 'Pr', 'Pr', 'Nd', 'Nd', 'Pm', 'Sm', 'Sm', 'Eu', 'Eu', 'Eu', 'Gd', 'Gd', 'Tb', 'Tb', 'Dy', 'Dy', 'Ho', 'Ho', 'Er', 'Er', 'Tm', 'Tm', 'Yb', 'Yb', 'Yb', 'Lu', 'Lu', 'Hf', 'Hf', 'Ta', 'Ta', 'W', 'W', 'Re', 'Os', 'Os', 'Ir', 'Ir', 'Ir', 'Pt', 'Pt', 'Pt', 'Au', 'Au', 'Au', 'Hg', 'Hg', 'Hg', 'Tl', 'Tl', 'Tl', 'Pb', 'Pb', 'Pb', 'Bi', 'Bi', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra', 'Ac', 'Ac', 'Th', 'Th', 'Pa', 'U', 'U', 'U', 'U', 'Np', 'Np', 'Np', 'Np', 'Pu', 'Pu', 'Pu', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_set.detail "['Actinium', 'Silver', 'Aluminum', 'Americium', 'Argon', 'Arsenic', 'Astatine', 'Gold', 'Boron', 'Barium', 'Beryllium', 'Bohrium', 'Bismuth', 'Berkelium', 'Bromine', 'Carbon', 'Calcium', 'Cadmium', 'Cerium', 'Californium', 'Chlorine', 'Curium', 'Copernicium', 'Cobalt', 'Chromium', 'Cesium', 'Copper', 'Deuterium', 'Dubnium', 'Darmstadtium', 'Dysprosium', 'Erbium', 'Einsteinium', 'Europium', 'Fluorine', 'Iron', 'Flerovium', 'Fermium', 'Francium', 'Gallium', 'Gadolinium', 'Germanium', 'Hydrogen', 'Helium', 'Hafnium', 'Mercury', 'Holmium', 'Hassium', 'Iodine', 'Indium', 'Iridium', 'Potassium', 'Krypton', 'Lanthanum', 'Lithium', 'Lawrencium', 'Lutetium', 'Livermorium', 'Moscovium', 'Mendelevium', 'Magnesium', 'Manganese', 'Molybdenum', 'Meitnerium', 'Nitrogen', 'Sodium', 'Niobium', 'Neodymium', 'Neon', 'Nihonium', 'Nickel', 'Nobelium', 'Neptunium', 'Oxygen', 'Oganesson', 'Osmium', 'Phosphorus', 'Protactinium', 'Lead', 'Palladium', 'Promethium', 'Polonium', 'Praseodymium', 'Platinum', 'Plutonium', 'Radium', 'Rubidium', 'Rhenium', 'Rutherfordium', 'Roentgenium', 'Rhodium', 'Radon', 'Ruthenium', 'Sulfur', 'Antimony', 'Scandium', 'Selenium', 'Seaborgium', 'Silicon', 'Samarium', 'Tin', 'Strontium', 'Tantalum', 'Terbium', 'Technetium', 'Tellurium', 'Thorium', 'Titanium', 'Thallium', 'Thulium', 'Tennessine', 'Uranium', 'Vanadium', 'Tungsten', 'Xenon', 'Yttrium', 'Ytterbium', 'Zinc', 'Zirconium']"@en ; + cif-:_enumeration_set.state "['Ac', 'Ag', 'Al', 'Am', 'Ar', 'As', 'At', 'Au', 'B', 'Ba', 'Be', 'Bh', 'Bi', 'Bk', 'Br', 'C', 'Ca', 'Cd', 'Ce', 'Cf', 'Cl', 'Cm', 'Cn', 'Co', 'Cr', 'Cs', 'Cu', 'D', 'Db', 'Ds', 'Dy', 'Er', 'Es', 'Eu', 'F', 'Fe', 'Fl', 'Fm', 'Fr', 'Ga', 'Gd', 'Ge', 'H', 'He', 'Hf', 'Hg', 'Ho', 'Hs', 'I', 'In', 'Ir', 'K', 'Kr', 'La', 'Li', 'Lr', 'Lu', 'Lv', 'Mc', 'Md', 'Mg', 'Mn', 'Mo', 'Mt', 'N', 'Na', 'Nb', 'Nd', 'Ne', 'Nh', 'Ni', 'No', 'Np', 'O', 'Og', 'Os', 'P', 'Pa', 'Pb', 'Pd', 'Pm', 'Po', 'Pr', 'Pt', 'Pu', 'Ra', 'Rb', 'Re', 'Rf', 'Rg', 'Rh', 'Rn', 'Ru', 'S', 'Sb', 'Sc', 'Se', 'Sg', 'Si', 'Sm', 'Sn', 'Sr', 'Ta', 'Tb', 'Tc', 'Te', 'Th', 'Ti', 'Tl', 'Tm', 'Ts', 'U', 'V', 'W', 'Xe', 'Y', 'Yb', 'Zn', 'Zr']"@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.object_id "element_symbol"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Word . + +:_atom_type.key a owl:Class ; + :prefLabel "_atom_type.key"@en ; + cif-:_definition.id "_atom_type.key"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Value is a unique key to a set of ATOM_TYPE items + in a looped list."""@en ; + cif-:_method.expression """ + _atom_type.key = _atom_type.symbol"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.object_id "key"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Key, + cif-:Related, + cif-:Single, + cif-:Word . + +:_atom_type.mass_number a owl:Class ; + :prefLabel "_atom_type.mass_number"@en ; + cif-:_definition.id "_atom_type.mass_number"@en ; + cif-:_definition.update "2023-05-22"@en ; + cif-:_description.text """ + Mass number of this atom type. + + Used to denote a specific isotope. Special value '.' indicates + that the element is present in natural isotopic abundance."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.object_id "mass_number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_atom_type.number_in_cell a owl:Class ; + :prefLabel "_atom_type.number_in_cell"@en ; + cif-:_alias.definition_id "_atom_type_number_in_cell"@en ; + cif-:_definition.id "_atom_type.number_in_cell"@en ; + cif-:_definition.update "2013-01-28"@en ; + cif-:_description.text """ + Total number of atoms of this atom type in the unit cell."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + With t as atom_type + + cnt = 0. + + Loop a as atom_site { + + if ( a.type_symbol == t.symbol ) { + + cnt += a.occupancy * a.site_symmetry_multiplicity + } } + _atom_type.number_in_cell = cnt"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.object_id "number_in_cell"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type.oxidation_number a owl:Class ; + :prefLabel "_atom_type.oxidation_number"@en ; + cif-:_alias.definition_id "_atom_type_oxidation_number"@en ; + cif-:_definition.id "_atom_type.oxidation_number"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Formal oxidation state of this atom type in the structure."""@en ; + cif-:_enumeration.range "-8:8"@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.object_id "oxidation_number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_atom_type.radius_bond a owl:Class ; + :prefLabel "_atom_type.radius_bond"@en ; + cif-:_alias.definition_id "_atom_type_radius_bond"@en ; + cif-:_definition.id "_atom_type.radius_bond"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + The effective intra-molecular bonding radius of this atom type."""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration.range "0.0:5.0"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['0.37', '0.37', '0.37', '0.40', '1.23', '1.23', '0.89', '0.89', '0.80', '0.77', '0.74', '0.74', '0.74', '0.72', '0.72', '0.72', '1.57', '1.57', '1.36', '1.36', '1.25', '1.25', '1.17', '1.17', '1.10', '1.04', '0.99', '0.99', '1.00', '2.03', '2.03', '1.74', '1.74', '1.44', '1.44', '1.35', '1.35', '1.35', '1.35', '1.22', '1.22', '1.22', '1.22', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.17', '1.16', '1.16', '1.16', '1.15', '1.15', '1.15', '1.17', '1.17', '1.17', '1.25', '1.25', '1.25', '1.25', '1.22', '1.22', '1.21', '1.17', '1.14', '1.14', '1.14', '2.16', '2.16', '1.91', '1.91', '1.62', '1.62', '1.45', '1.45', '1.34', '1.34', '1.34', '1.29', '1.29', '1.29', '1.29', '1.27', '1.24', '1.24', '1.24', '1.25', '1.25', '1.25', '1.28', '1.28', '1.28', '1.34', '1.34', '1.34', '1.41', '1.41', '1.50', '1.50', '1.41', '1.41', '1.41', '1.41', '1.41', '1.41', '1.37', '1.33', '1.33', '1.33', '2.35', '2.35', '1.98', '1.98', '1.69', '1.69', '1.65', '1.65', '1.65', '1.65', '1.65', '1.65', '1.64', '1.64', '1.63', '1.66', '1.66', '1.85', '1.85', '1.85', '1.61', '1.61', '1.59', '1.59', '1.59', '1.59', '1.58', '1.58', '1.57', '1.57', '1.56', '1.56', '1.70', '1.70', '1.70', '1.56', '1.56', '1.44', '1.44', '1.34', '1.34', '1.30', '1.30', '1.28', '1.26', '1.26', '1.26', '1.26', '1.26', '1.29', '1.29', '1.29', '1.34', '1.34', '1.34', '1.44', '1.44', '1.44', '1.55', '1.55', '1.55', '1.54', '1.54', '1.54', '1.52', '1.52', '1.52', '1.53', '1.53', '1.53', '1.53', '1.53', '1.53', '1.53', '1.53', '1.65', '1.65', '1.53', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42', '1.42']"@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.object_id "radius_bond"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type.radius_contact a owl:Class ; + :prefLabel "_atom_type.radius_contact"@en ; + cif-:_alias.definition_id "_atom_type_radius_contact"@en ; + cif-:_definition.id "_atom_type.radius_contact"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + The effective inter-molecular bonding radius of this atom type."""@en ; + cif-:_enumeration.range "0.0:5.0"@en ; + cif-:_method.expression """ + _enumeration.default = _atom_type.radius_bond + 1.25"""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.object_id "radius_contact"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type.symbol a owl:Class ; + :prefLabel "_atom_type.symbol"@en ; + cif-:_alias.definition_id "_atom_type_symbol"@en ; + cif-:_definition.id "_atom_type.symbol"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + The identity of the atom specie(s) representing this atom type. + Normally this code is the element symbol followed by the charge + if there is one. The symbol may be composed of any character except + an underline or a blank, with the proviso that digits designate an + oxidation state and must be followed by a + or - character."""@en ; + cif-:_description_example.case "['Mg', 'Cu2+', 'dummy', 'FeNi']"@en ; + cif-:_name.category_id "atom_type"@en ; + cif-:_name.object_id "symbol"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_TYPE, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_atom_type_scat.Cromer_Mann_a1 a owl:Class ; + :prefLabel "_atom_type_scat.Cromer_Mann_a1"@en ; + cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_a1', '_atom_type.scat_Cromer_Mann_a1']"@en ; + cif-:_definition.id "_atom_type_scat.Cromer_Mann_a1"@en ; + cif-:_definition.update "2023-06-03"@en ; + cif-:_description.text """ + The set of data items used to define Cromer-Mann coefficients + for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. + + f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + Ref: International Tables for X-ray Crystallography, Vol. IV + (1974) Table 2.2B + or International Tables for Crystallography, Vol. C + (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['.493002', '.493002', '.897661', '0.8734', '1.1282', '.6968', '1.5919', '6.2603', '2.0545', '2.31', '12.2126', '3.0485', '4.1916', '3.5392', '3.6322', '3.9553', '4.7626', '3.2565', '5.4204', '3.4988', '6.4202', '4.17448', '6.2915', '4.43918', '6.4345', '6.9053', '11.4604', '18.2915', '7.4845', '8.2186', '7.9578', '8.6266', '15.6348', '9.189', '13.4008', '9.7595', '9.11423', '17.7344', '19.5114', '10.2971', '10.106', '9.43141', '15.6887', '10.6406', '9.54034', '9.6809', '11.2819', '10.8061', '9.84521', '9.96253', '11.7695', '11.0424', '11.1764', '12.2841', '11.2296', '10.338', '12.8376', '11.4166', '10.7806', '13.338', '11.9475', '11.8168', '14.0743', '11.9719', '15.2354', '12.692', '16.0816', '12.9172', '16.6723', '17.0006', '17.1789', '17.1718', '17.3555', '17.1784', '17.5816', '17.5663', '18.0874', '17.776', '17.9268', '17.8765', '18.1668', '17.6142', '19.8812', '17.9163', '3.7025', '21.1664', '21.0149', '17.8871', '19.1301', '19.2674', '18.5638', '18.5003', '19.2957', '18.8785', '18.8545', '19.3319', '19.1701', '19.2493', '19.2808', '19.1812', '19.1643', '19.2214', '19.1514', '19.1624', '19.1045', '19.1889', '19.1094', '18.9333', '19.6418', '18.9755', '19.8685', '19.9644', '20.1472', '20.2332', '20.2933', '20.3892', '20.3524', '20.3361', '20.1807', '20.578', '20.2489', '21.1671', '20.8036', '20.3235', '22.044', '21.3727', '20.9413', '22.6845', '21.961', '23.3405', '24.0042', '23.1504', '24.6274', '24.0063', '23.7497', '25.0709', '24.3466', '25.8976', '24.9559', '26.507', '25.5395', '26.9049', '26.1296', '27.6563', '26.722', '28.1819', '27.3083', '28.6641', '28.1209', '27.8917', '28.9476', '28.4628', '29.144', '28.8131', '29.2024', '29.1587', '29.0818', '29.4936', '28.7621', '28.1894', '30.419', '27.3049', '30.4156', '30.7058', '27.0059', '29.8429', '30.9612', '16.8819', '28.0109', '30.6886', '20.6809', '25.0853', '29.5641', '27.5446', '21.3985', '30.8695', '31.0617', '21.7886', '32.1244', '33.3689', '21.8053', '33.5364', '34.6726', '35.3163', '35.5631', '35.9299', '35.7630', '35.2150', '35.6597', '35.1736', '35.5645', '35.1007', '35.8847', '36.0228', '35.5747', '35.3715', '34.8509', '36.1874', '35.7074', '35.5103', '35.0136', '36.5254', '35.8400', '35.6493', '35.1736', '36.6706', '36.6488', '36.7881', '36.9185']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "Cromer_Mann_a1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.Cromer_Mann_a2 a owl:Class ; + :prefLabel "_atom_type_scat.Cromer_Mann_a2"@en ; + cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_a2', '_atom_type.scat_Cromer_Mann_a2']"@en ; + cif-:_definition.id "_atom_type_scat.Cromer_Mann_a2"@en ; + cif-:_definition.update "2023-06-03"@en ; + cif-:_description.text """ + The set of data items used to define Cromer-Mann coefficients + for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. + + f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + Ref: International Tables for X-ray Crystallography, Vol. IV + (1974) Table 2.2B + or International Tables for Crystallography, Vol. C + (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['.322912', '.322912', '.565616', '0.6309', '.7508', '.7888', '1.1278', '.8849', '1.3326', '1.02', '3.1322', '2.2868', '1.63969', '2.6412', '3.51057', '3.1125', '3.1736', '3.9362', '2.1735', '3.8378', '1.9002', '3.3876', '3.0353', '3.20345', '4.1791', '5.2034', '7.1964', '7.2084', '6.6623', '7.4398', '7.4917', '7.3873', '7.9518', '7.3679', '8.0273', '7.3558', '7.62174', '8.73816', '8.23473', '7.3511', '7.3541', '7.7419', '8.14208', '7.3537', '7.7509', '7.81136', '7.3573', '7.362', '7.87194', '7.97057', '7.3573', '7.374', '7.3863', '7.3409', '7.3883', '7.88173', '7.292', '7.4005', '7.75868', '7.1676', '7.3573', '7.11181', '7.0318', '7.3862', '6.7006', '6.69883', '6.3747', '6.70003', '6.0701', '5.8196', '5.2358', '6.3338', '6.7286', '9.6435', '7.6598', '9.8184', '8.1373', '10.2946', '9.1531', '10.948', '10.0562', '12.0144', '18.0653', '13.3417', '17.2356', '18.2017', '18.0992', '11.175', '11.0948', '12.9182', '13.2885', '13.1787', '14.3501', '14.1259', '13.9806', '15.5017', '15.2096', '14.79', '16.6885', '15.9719', '16.2456', '17.6444', '17.2535', '18.5596', '18.1108', '19.1005', '19.0548', '19.7131', '19.0455', '18.933', '19.0302', '19.0138', '18.9949', '18.997', '19.0298', '19.1062', '19.1278', '19.297', '19.1136', '19.599', '19.3763', '19.7695', '19.559', '19.8186', '19.6697', '19.7491', '20.0539', '19.6847', '19.9339', '19.6095', '19.4258', '20.2599', '19.0886', '19.9504', '20.3745', '19.0798', '20.4208', '18.2185', '20.3271', '17.6383', '20.2861', '17.294', '20.0994', '16.4285', '19.7748', '15.8851', '19.332', '15.4345', '17.6817', '18.7614', '15.2208', '18.121', '15.1726', '18.4601', '15.2293', '18.8407', '15.43', '19.3763', '15.7189', '16.155', '15.2637', '16.7296', '15.862', '15.5512', '17.7639', '16.7224', '15.9829', '18.5913', '17.8204', '16.9029', '19.0417', '18.4973', '18.06', '19.1584', '20.4723', '18.3841', '13.0637', '19.5682', '18.8003', '12.951', '19.5026', '25.0946', '15.4733', '19.0211', '21.2816', '23.0547', '22.9064', '21.6700', '23.1032', '22.1112', '23.4219', '22.4418', '23.2948', '23.4128', '22.5259', '22.5326', '22.7584', '23.5964', '22.6130', '22.5787', '22.7286', '23.8083', '22.7169', '22.6460', '22.7181', '24.0992', '24.4096', '24.7736', '25.1995']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "Cromer_Mann_a2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.Cromer_Mann_a3 a owl:Class ; + :prefLabel "_atom_type_scat.Cromer_Mann_a3"@en ; + cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_a3', '_atom_type.scat_Cromer_Mann_a3']"@en ; + cif-:_definition.id "_atom_type_scat.Cromer_Mann_a3"@en ; + cif-:_definition.update "2023-06-03"@en ; + cif-:_description.text """ + The set of data items used to define Cromer-Mann coefficients + for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. + + f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + Ref: International Tables for X-ray Crystallography, Vol. IV + (1974) Table 2.2B + or International Tables for Crystallography, Vol. C + (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['.140191', '.140191', '.415815', '0.3112', '.6175', '.3414', '.5391', '.7993', '1.0979', '1.5886', '2.0125', '1.5463', '1.52673', '1.517', '1.26064', '1.4546', '1.2674', '1.3998', '1.2269', '1.3284', '1.5936', '1.20296', '1.9891', '1.19453', '1.78', '1.4379', '6.2556', '6.5337', '0.6539', '1.0519', '6.359', '1.5899', '8.4372', '1.6409', '1.65943', '1.6991', '2.2793', '5.25691', '2.01341', '2.0703', '2.2884', '2.15343', '2.03081', '3.324', '3.58274', '2.87603', '3.0193', '3.5268', '3.56531', '2.76067', '3.5222', '4.1346', '3.3948', '4.0034', '4.7393', '4.76795', '4.4438', '5.3442', '5.22746', '5.6158', '6.2455', '5.78135', '5.1652', '6.4668', '4.3591', '6.06692', '3.7068', '6.06791', '3.4313', '3.9731', '5.6377', '5.5754', '5.5493', '5.1399', '5.8981', '5.422', '2.5654', '5.72629', '1.76795', '5.41732', '1.01118', '4.04183', '11.0177', '10.799', '12.8876', '11.7423', '11.4632', '6.57891', '4.64901', '4.86337', '9.32602', '4.71304', '4.73425', '3.32515', '2.53464', '5.29537', '4.32234', '2.89289', '4.8045', '5.27475', '4.3709', '4.461', '4.47128', '4.2948', '3.78897', '4.4585', '4.5648', '3.4182', '5.0371', '5.10789', '2.41253', '6.14487', '7.5138', '7.8069', '8.9767', '10.662', '10.2821', '10.888', '10.9054', '11.3727', '11.6323', '11.8513', '11.9369', '12.1233', '12.3856', '12.1329', '12.4668', '12.774', '12.12', '13.1235', '13.4396', '11.9202', '13.7603', '11.8034', '11.8509', '13.8518', '11.8708', '14.3167', '12.2471', '14.5596', '11.9812', '14.5583', '11.9788', '14.9779', '12.1506', '15.1542', '12.3339', '15.3087', '13.3335', '12.6072', '15.1', '12.8429', '14.7586', '12.7285', '14.5135', '12.8268', '14.4327', '13.0544', '14.5564', '14.9305', '14.7458', '15.6115', '13.6145', '14.2326', '15.7131', '13.2153', '13.7348', '25.5582', '14.3359', '12.7801', '21.6575', '16.8883', '12.8374', '15.538', '18.7478', '11.9328', '18.442', '19.1406', '12.0175', '16.5877', '19.1053', '19.2497', '13.1138', '9.49887', '8.0037', '12.1439', '12.4739', '7.91342', '12.5977', '8.19216', '12.7473', '9.78554', '14.1891', '14.9491', '12.2165', '12.0291', '14.0099', '15.6402', '12.9898', '12.7766', '14.3884', '16.7707', '13.5807', '13.3595', '14.7635', '17.3415', '17.3990', '17.8919', '18.3317']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "Cromer_Mann_a3"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.Cromer_Mann_a4 a owl:Class ; + :prefLabel "_atom_type_scat.Cromer_Mann_a4"@en ; + cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_a4', '_atom_type.scat_Cromer_Mann_a4']"@en ; + cif-:_definition.id "_atom_type_scat.Cromer_Mann_a4"@en ; + cif-:_definition.update "2023-06-03"@en ; + cif-:_description.text """ + The set of data items used to define Cromer-Mann coefficients + for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. + + f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + Ref: International Tables for X-ray Crystallography, Vol. IV + (1974) Table 2.2B + or International Tables for Crystallography, Vol. C + (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['.04081', '.04081', '.116973', '0.178', '.4653', '.1563', '.7029', '.1647', '.7068', '.865', '1.1663', '.867', '-20.307', '1.0243', '.940706', '1.1251', '1.1128', '1.0032', '2.3073', '.8497', '1.9646', '.528137', '1.541', '.41653', '1.4908', '1.5863', '1.6455', '2.3386', '1.6442', '.8659', '1.1915', '1.0211', '.8537', '1.468', '1.57936', '1.9021', '.087899', '1.92134', '1.5208', '2.0571', '.0223', '.016865', '-9.576', '1.4922', '.509107', '.113575', '2.2441', '.2184', '.323613', '.054447', '2.3045', '.4399', '.0724', '2.3488', '.7108', '.725591', '2.38', '.9773', '.847114', '1.6735', '1.5578', '1.14523', '2.41', '1.394', '2.9623', '1.0066', '3.683', '.859041', '4.2779', '4.3543', '3.9851', '3.7272', '3.5375', '1.5292', '2.7817', '2.6694', '-34.193', '3.26588', '-33.108', '3.65721', '-2.6479', '3.53346', '1.94715', '.337905', '3.7429', '2.30951', '.740625', '0.', '2.71263', '1.56756', '3.00964', '2.18535', '1.28918', '-6.1989', '-5.6526', '.605844', '0.', '-7.9492', '1.0463', '.357534', '0.', '1.6029', '0.', '2.0396', '0.', '2.4663', '.487', '.0193', '2.6827', '.288753', '0.', '2.5239', '2.2735', '2.8868', '1.99', '1.4953', '.9615', '2.6959', '.773634', '3.28719', '.336048', '3.33049', '.612376', '.144583', '2.82428', '.97518', '.296689', '2.85137', '1.51031', '2.87516', '2.89604', '2.71488', '2.9227', '3.87243', '3.26503', '3.54545', '3.7149', '2.95354', '3.773', '2.96577', '4.50073', '3.63837', '4.93676', '2.98233', '5.17379', '2.98706', '5.38348', '2.98963', '5.14657', '5.47647', '3.71601', '5.59415', '4.30013', '5.59927', '4.76492', '5.38695', '5.11982', '5.06412', '5.44174', '5.67589', '5.06795', '5.83377', '5.82008', '5.53672', '5.7837', '6.35234', '5.92034', '5.86', '6.58077', '6.52354', '5.9676', '6.48216', '6.89912', '5.52593', '6.82847', '7.00574', '5.9696', '7.01107', '6.96886', '6.4692', '7.10295', '6.91555', '7.02588', '7.42518', '7.4433', '2.11253', '3.21097', '7.65078', '4.08655', '7.05545', '4.80703', '5.29444', '4.17287', '4.1880', '5.37073', '4.79840', '1.21457', '4.18550', '5.43227', '4.92159', '1.75669', '3.47947', '5.66016', '5.18831', '2.28678', '3.49331', '4.21665', '4.23284', '4.24391']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "Cromer_Mann_a4"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.Cromer_Mann_b1 a owl:Class ; + :prefLabel "_atom_type_scat.Cromer_Mann_b1"@en ; + cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_b1', '_atom_type.scat_Cromer_Mann_b1']"@en ; + cif-:_definition.id "_atom_type_scat.Cromer_Mann_b1"@en ; + cif-:_definition.update "2023-06-03"@en ; + cif-:_description.text """ + The set of data items used to define Cromer-Mann coefficients + for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. + + f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + Ref: International Tables for X-ray Crystallography, Vol. IV + (1974) Table 2.2B + or International Tables for Crystallography, Vol. C + (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['10.5109', '10.5109', '53.1368', '9.1037', '3.9546', '4.6237', '43.6427', '.0027', '23.2185', '20.8439', '.0057', '13.2771', '12.8573', '10.2825', '5.27756', '8.4042', '3.285', '2.6671', '2.8275', '2.1676', '3.0387', '1.93816', '2.4386', '1.64167', '1.9067', '1.4679', '.0104', '.0066', '0.9072', '12.7949', '12.6331', '10.4421', '-.0074', '9.0213', '.29854', '7.8508', '7.5243', '.22061', '.178847', '6.8657', '6.8818', '6.39535', '.679003', '6.1038', '5.66078', '5.59463', '5.3409', '5.2796', '4.91797', '4.8485', '4.7611', '4.6538', '4.6147', '4.2791', '4.1231', '3.90969', '3.8785', '3.6766', '3.5477', '3.5828', '3.3669', '3.37484', '3.2655', '2.9946', '3.0669', '2.81262', '2.8509', '2.53718', '2.6345', '2.4098', '2.1723', '2.2059', '1.9384', '1.7888', '1.7139', '1.5564', '1.4907', '1.4029', '1.35417', '1.27618', '1.2148', '1.18865', '.019175', '1.12446', '.2772', '.014734', '.014345', '1.03649', '.864132', '.80852', '.847329', '.844582', '.751536', '.764252', '.760825', '.698655', '.696219', '.683839', '.6446', '.646179', '.645643', '.5946', '.597922', '.5476', '.551522', '5.8303', '.5036', '5.764', '5.3034', '.467196', '5.44853', '4.81742', '4.347', '4.3579', '3.9282', '3.569', '3.552', '3.216', '3.21367', '2.94817', '2.9207', '2.81219', '2.77691', '2.65941', '2.77393', '2.6452', '2.54467', '2.66248', '2.52722', '2.5627', '2.47274', '2.31641', '2.3879', '2.27783', '2.22258', '2.25341', '2.13553', '2.24256', '2.05601', '2.1802', '1.9804', '2.07051', '1.91072', '2.07356', '1.84659', '2.02859', '1.78711', '1.9889', '1.78503', '1.73272', '1.90182', '1.68216', '1.83262', '1.59136', '1.77333', '1.50711', '1.72029', '1.42755', '1.67191', '1.62903', '1.37113', '1.59279', '1.34323', '1.30923', '1.51293', '1.32927', '1.24813', '.4611', '1.35321', '1.2199', '.545', '1.39507', '1.21152', '.65515', '1.4711', '1.1008', '.6902', '1.3366', '1.00566', '.704', '1.2356', '.91654', '.700999', '.685870', '.6631', '.646453', '.616341', '.604909', '.589092', '.579689', '.563359', '.555054', '.547751', '.5293', '.520480', '.516598', '.507079', '.511929', '.502322', '.498626', '.489810', '.499384', '.484938', '.481422', '.473204', '.483629', '.465154', '.451018', '.437533']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "Cromer_Mann_b1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.Cromer_Mann_b2 a owl:Class ; + :prefLabel "_atom_type_scat.Cromer_Mann_b2"@en ; + cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_b2', '_atom_type.scat_Cromer_Mann_b2']"@en ; + cif-:_definition.id "_atom_type_scat.Cromer_Mann_b2"@en ; + cif-:_definition.update "2023-06-03"@en ; + cif-:_description.text """ + The set of data items used to define Cromer-Mann coefficients + for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. + + f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + Ref: International Tables for X-ray Crystallography, Vol. IV + (1974) Table 2.2B + or International Tables for Crystallography, Vol. C + (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['26.1257', '26.1257', '15.187', '3.3568', '1.0524', '1.9557', '1.8623', '.8313', '1.021', '10.2075', '9.8933', '5.7011', '4.17236', '4.2944', '14.7353', '3.4262', '8.8422', '6.1153', '79.2611', '4.7542', '.7426', '4.14553', '32.3337', '3.43757', '27.157', '22.2151', '1.1662', '1.1717', '14.8407', '.7748', '.7674', '.6599', '.6089', '.5729', '7.9629', '.5', '.457585', '7.04716', '6.67018', '.4385', '.4409', '.383349', '5.40135', '.392', '.344261', '.334393', '.3432', '.3435', '.294393', '.283303', '.3072', '.3053', '.3005', '.2784', '.2726', '.238668', '.2565', '.2449', '.22314', '.247', '.2274', '.244078', '.2333', '.2031', '.2412', '.22789', '.2516', '.205855', '.2647', '.2726', '16.5796', '19.3345', '16.5623', '17.3151', '14.7957', '14.0988', '12.6963', '12.8006', '11.2145', '11.916', '10.1483', '11.766', '1.13305', '.028781', '1.0958', '1.03031', '1.02238', '8.48061', '8.14487', '8.43467', '8.37164', '8.12534', '8.21758', '7.84438', '7.62436', '7.98929', '7.55573', '7.14833', '7.4726', '7.19123', '7.18544', '6.9089', '6.80639', '6.3776', '6.3247', '.5031', '5.8378', '.4655', '.4607', '5.22126', '.467973', '.420885', '.3814', '.3815', '0.344', '.3107', '.3086', '.2756', '.28331', '.244475', '.250698', '.226836', '.23154', '.21885', '.222087', '.214299', '.202481', '.210628', '.199237', '0.202088', '.196451', '.174081', '.1942', '.17353', '.16394', '.181951', '.155525', '.196143', '.149525', '.202172', '.143384', '.19794', '.139358', '.223545', '.13729', '.238849', '.136974', '.25711', '.15997', '.13879', '9.98519', '.142292', '9.5999', '.128903', '9.37046', '.116741', '9.2259', '.104621', '9.09227', '8.97948', '6.84706', '8.86553', '7.10909', '6.71983', '8.81174', '7.38979', '6.60834', '8.6216', '7.7395', '6.82872', '8.4484', '7.65105', '7.05639', '8.70751', '.517394', '6.53852', '2.3576', '.488383', '6.10926', '2.9238', '6.24149', '.039042', '3.55078', '3.97458', '4.0691', '4.17619', '3.87135', '3.57670', '3.65155', '3.41437', '3.46204', '3.24498', '3.41519', '3.3253', '3.12293', '3.05053', '2.89030', '3.25396', '3.03807', '2.96627', '2.81099', '3.26371', '2.96118', '2.89020', '2.73848', '3.20647', '3.08997', '3.04619', '3.00775']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "Cromer_Mann_b2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.Cromer_Mann_b3 a owl:Class ; + :prefLabel "_atom_type_scat.Cromer_Mann_b3"@en ; + cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_b3', '_atom_type.scat_Cromer_Mann_b3']"@en ; + cif-:_definition.id "_atom_type_scat.Cromer_Mann_b3"@en ; + cif-:_definition.update "2023-06-03"@en ; + cif-:_description.text """ + The set of data items used to define Cromer-Mann coefficients + for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. + + f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + Ref: International Tables for X-ray Crystallography, Vol. IV + (1974) Table 2.2B + or International Tables for Crystallography, Vol. C + (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['3.14236', '3.14236', '186.576', '22.9276', '85.3905', '.6316', '103.483', '2.2758', '60.3498', '.5687', '28.9975', '.3239', '47.0179', '.2615', '.442258', '0.2306', '.3136', '.2001', '.3808', '.185', '31.5472', '.228753', '.6785', '.2149', '.526', '.2536', '18.5194', '19.5424', '43.8983', '213.187', '-.002', '85.7484', '10.3116', '136.108', '-.28604', '35.6338', '19.5361', '-.15762', '-.29263', '26.8938', '20.3004', '15.1908', '9.97278', '20.2626', '13.3075', '12.8288', '17.8674', '14.343', '10.8171', '10.4852', '15.3535', '12.0546', '11.6729', '13.5359', '10.2443', '8.35583', '12.1763', '8.873', '7.64468', '11.3966', '8.6625', '7.9876', '10.3163', '7.0826', '10.7805', '6.36441', '11.4468', '5.47913', '12.9479', '15.2372', '.2609', '.2871', '0.2261', '.2748', '.1603', '.1664', '24.5651', '.125599', '22.6599', '.117622', '21.6054', '.204785', '10.1621', '9.28206', '11.004', '9.53659', '8.78809', '.058881', '21.5707', '24.7997', '.017662', '.036495', '25.8749', '21.2487', '19.3317', '25.2052', '22.5057', '17.9144', '24.6605', '21.7326', '21.4072', '24.7008', '20.2521', '25.8499', '17.3595', '26.8909', '23.3752', '14.0049', '27.9074', '19.5902', '14.1259', '28.5284', '27.766', '29.5259', '26.4659', '24.3879', '23.7128', '20.2073', '20.0558', '18.7726', '17.8211', '17.6083', '16.5408', '15.7992', '16.7669', '15.323', '14.8137', '15.885', '14.1783', '15.1009', '14.3996', '12.1571', '13.7546', '11.6096', '11.311', '12.9331', '10.5782', '12.6648', '10.0499', '12.1899', '9.34972', '11.4407', '8.80018', '11.3604', '8.36225', '10.9975', '7.96778', '10.6647', '8.18304', '7.64412', '.261033', '7.33727', '.275116', '6.76232', '.295977', '6.31524', '.321703', '5.93667', '.3505', '.382661', '.165191', '.417916', '.204633', '.167252', '.424593', '.263297', '.16864', '1.4826', '.356752', '.212867', '1.5729', '.443378', '.284738', '1.96347', '7.43463', '.219074', '8.618', '6.7727', '.147041', '8.7937', '.469999', '5.71414', '9.55642', '11.3824', '14.0422', '23.1052', '19.9887', '12.6010', '18.5990', '12.9187', '17.8309', '13.4661', '16.9235', '16.0927', '12.7148', '12.5723', '13.1767', '15.3622', '12.1449', '11.9484', '12.3300', '14.9455', '11.5331', '11.3160', '11.5530', '14.3136', '13.4346', '12.8946', '12.4044']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "Cromer_Mann_b3"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.Cromer_Mann_b4 a owl:Class ; + :prefLabel "_atom_type_scat.Cromer_Mann_b4"@en ; + cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_b4', '_atom_type.scat_Cromer_Mann_b4']"@en ; + cif-:_definition.id "_atom_type_scat.Cromer_Mann_b4"@en ; + cif-:_definition.update "2023-06-03"@en ; + cif-:_description.text """ + The set of data items used to define Cromer-Mann coefficients + for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. + + f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + Ref: International Tables for X-ray Crystallography, Vol. IV + (1974) Table 2.2B + or International Tables for Crystallography, Vol. C + (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['57.7997', '57.7997', '3.56709', '0.9821', '168.261', '10.0953', '.542', '5.1146', '.1403', '51.6512', '.5826', '32.9089', '-.01404', '26.1476', '47.3437', '21.7814', '129.424', '14.039', '7.1937', '10.1411', '85.0886', '8.28524', '81.6937', '6.65365', '68.1645', '56.172', '47.7784', '60.4486', '33.3929', '41.6841', '31.9128', '178.437', '25.9905', '51.3531', '16.0662', '116.105', '61.6558', '15.9768', '12.9464', '102.478', '115.122', '63.969', '.940464', '98.7399', '32.4224', '32.8761', '83.7543', '41.3235', '24.1281', '27.573', '76.8805', '31.2809', '38.5566', '71.1692', '25.6466', '18.3491', '66.3421', '22.1626', '16.9673', '64.8126', '25.8487', '19.897', '58.7097', '18.0995', '61.4135', '14.4122', '54.7625', '11.603', '47.7972', '43.8163', '41.4328', '58.1535', '39.3972', '164.934', '31.2087', '132.376', '-.0138', '104.354', '-.01319', '87.6627', '-.10276', '69.7957', '28.3389', '25.7228', '61.6584', '26.6307', '23.3452', '0.', '86.8472', '94.2928', '22.887', '20.8504', '98.6062', '-.01036', '-.0102', '76.8986', '0.', '.005127', '99.8156', '66.1147', '0.', '87.4825', '0.', '92.8029', '0.', '83.9571', '62.2061', '-.7583', '75.2825', '55.5113', '0.', '70.8403', '66.8776', '84.9304', '64.2658', '213.904', '59.4565', '167.202', '51.746', '133.124', '54.9453', '127.113', '43.1692', '62.2355', '143.644', '36.4065', '45.4643', '137.903', '30.8717', '132.721', '128.007', '24.8242', '123.174', '26.5156', '22.9966', '101.398', '21.7029', '115.362', '21.2773', '111.874', '19.581', '92.6566', '18.5908', '105.703', '17.8974', '102.961', '17.2922', '100.417', '20.39', '16.8153', '84.3298', '16.3535', '72.029', '14.0366', '63.3644', '12.4244', '57.056', '11.1972', '52.0861', '48.1647', '18.003', '45.0011', '20.3254', '17.4911', '38.6103', '22.9426', '16.9392', '36.3956', '26.4043', '18.659', '38.3246', '28.2262', '20.7482', '45.8149', '28.8482', '17.2114', '47.2579', '23.8132', '14.714', '48.0093', '20.3185', '12.8285', '47.0045', '45.4715', '44.2473', '150.645', '142.325', '29.8436', '117.020', '25.9443', '99.1722', '23.9533', '105.251', '100.613', '26.3394', '23.4582', '25.2017', '97.4908', '25.4928', '22.7502', '22.6581', '105.980', '24.3992', '21.8301', '20.9303', '102.273', '88.4834', '86.0030', '83.7881']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "Cromer_Mann_b4"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.Cromer_Mann_c a owl:Class ; + :prefLabel "_atom_type_scat.Cromer_Mann_c"@en ; + cif-:_alias.definition_id "['_atom_type_scat_Cromer_Mann_c', '_atom_type.scat_Cromer_Mann_c']"@en ; + cif-:_definition.id "_atom_type_scat.Cromer_Mann_c"@en ; + cif-:_definition.update "2023-06-03"@en ; + cif-:_description.text """ + The set of data items used to define Cromer-Mann coefficients + for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. + + f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + Ref: International Tables for X-ray Crystallography, Vol. IV + (1974) Table 2.2B + or International Tables for Crystallography, Vol. C + (1991) Tables 6.1.1.4 and 6.1.1.5"""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['.003038', '.003038', '.002389', '0.0064', '.0377', '.0167', '.0385', '-6.1092', '-.1932', '.2156', '-11.529', '.2508', '21.9412', '.2776', '.653396', '0.3515', '.6760', '.4040', '.8584', '.4853', '1.1151', '.706786', '1.1407', '.746297', '1.1149', '.8669', '-9.5574', '-16.378', '1.44450', '1.4228', '-4.9978', '1.3751', '-14.875', '1.3329', '-6.6667', '1.2807', '.897155', '-14.652', '-13.280', '1.2199', '1.2298', '.656565', '1.71430', '1.1832', '.616898', '.518275', '1.0896', '1.0874', '.393974', '.251877', '1.0369', '1.0097', '.9707', '1.0118', '.9324', '.286667', '1.0341', '.8614', '.386044', '1.1910', '.8900', '1.14431', '1.3041', '.7807', '1.7189', '1.53545', '2.1313', '1.45572', '2.5310', '2.8409', '2.9557', '3.1776', '2.825', '3.4873', '2.0782', '2.5064', '41.4025', '1.91213', '40.2602', '2.06929', '9.41454', '3.75591', '-12.912', '-6.3934', '4.3875', '-14.421', '-14.316', '.344941', '5.40428', '5.37874', '-3.1892', '1.42357', '5.32800', '11.8678', '11.2835', '5.26593', '5.29160', '13.0174', '5.1790', '5.21572', '5.21404', '5.0694', '5.11937', '4.9391', '4.99635', '4.7821', '4.7861', '3.9182', '4.5909', '4.69626', '4.69263', '4.35200', '4.0712', '4.0714', '3.7118', '3.3352', '3.2791', '2.7731', '3.02902', '2.14678', '2.40860', '1.86264', '2.09013', '1.59180', '2.05830', '1.77132', '1.24285', '1.98486', '1.47588', '2.02876', '2.20963', '.954586', '2.5745', '1.36389', '.759344', '2.41960', '.645089', '3.58324', '.691967', '4.29728', '.689690', '4.56796', '.852795', '5.92046', '1.17613', '6.75621', '1.63929', '7.56672', '3.70983', '2.26001', '7.97628', '2.97573', '8.58154', '2.39699', '9.24354', '1.78555', '9.88750', '1.01074', '10.4720', '11.0005', '6.49804', '11.4722', '8.27903', '6.96824', '11.6883', '9.85329', '7.39534', '12.0658', '11.2299', '9.09680', '12.6089', '12.0205', '10.6268', '13.1746', '12.5258', '9.80270', '13.4118', '12.4734', '8.08428', '13.5782', '12.4711', '-6.7994', '13.6770', '13.7108', '13.6905', '13.7247', '13.6211', '13.5431', '13.5266', '13.4637', '13.4314', '13.3760', '13.4287', '13.3966', '13.3092', '13.2671', '13.1665', '13.3573', '13.2544', '13.2116', '13.1130', '13.3812', '13.1991', '13.1555', '13.0582', '13.3592', '13.2887', '13.2754', '13.2674']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "Cromer_Mann_c"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.Cromer_Mann_coeffs a owl:Class ; + :prefLabel "_atom_type_scat.Cromer_Mann_coeffs"@en ; + cif-:_definition.id "_atom_type_scat.Cromer_Mann_coeffs"@en ; + cif-:_definition.update "2023-06-16"@en ; + cif-:_description.text """ + The set of Cromer-Mann coefficients for generating X-ray scattering + factors. [ c, a1, b1, a2, b2, a3, b3, a4, b4 ] + Ref: International Tables for Crystallography, Vol. C + (1991) Table 6.1.1.4"""@en ; + cif-:_method.expression """ + With t as atom_type_scat + + _atom_type_scat.Cromer_Mann_coeffs = [ t.Cromer_Mann_c, + t.Cromer_Mann_a1, t.Cromer_Mann_b1, + t.Cromer_Mann_a2, t.Cromer_Mann_b2, + t.Cromer_Mann_a3, t.Cromer_Mann_b3, + t.Cromer_Mann_a4, t.Cromer_Mann_b4 ]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "Cromer_Mann_coeffs"@en ; + cif-:_type.container "List"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[9]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "unspecified"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Derived, + cif-:List, + cif-:Number, + cif-:Real . + +:_atom_type_scat.Gaussian_coefs a owl:Class ; + :prefLabel "_atom_type_scat.Gaussian_coefs"@en ; + cif-:_definition.id "_atom_type_scat.Gaussian_coefs"@en ; + cif-:_definition.update "2023-06-16"@en ; + cif-:_description.text """ + The set of Gaussian coefficients for generating X-ray scattering factors: + [ c, a_1, b_1, a_2, b_2, ... , a_N, b_N ]. + + f(s; Z) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:N) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "Gaussian_coefs"@en ; + cif-:_type.container "List"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "unspecified"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Derived, + cif-:List, + cif-:Measurand, + cif-:Real . + +:_atom_type_scat.Gaussian_coefs_su a owl:Class ; + :prefLabel "_atom_type_scat.Gaussian_coefs_su"@en ; + cif-:_definition.id "_atom_type_scat.Gaussian_coefs_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_type_scat.Gaussian_coefs."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.linked_item_id "_atom_type_scat.Gaussian_coefs"@en ; + cif-:_name.object_id "Gaussian_coefs_su"@en ; + cif-:_type.container "List"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "unspecified"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:List, + cif-:Real, + cif-:Related, + cif-:SU . + +:_atom_type_scat.Gaussian_lower_limit a owl:Class ; + :prefLabel "_atom_type_scat.Gaussian_lower_limit"@en ; + cif-:_definition.id "_atom_type_scat.Gaussian_lower_limit"@en ; + cif-:_definition.update "2023-04-09"@en ; + cif-:_description.text """ + The inclusive lower limit of s for which the corresponding Gaussian + coefficients are valid. + + See _atom_type_scat.Gaussian_coefs."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "Gaussian_lower_limit"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.Gaussian_upper_limit a owl:Class ; + :prefLabel "_atom_type_scat.Gaussian_upper_limit"@en ; + cif-:_definition.id "_atom_type_scat.Gaussian_upper_limit"@en ; + cif-:_definition.update "2023-04-09"@en ; + cif-:_description.text """ + The exclusive upper limit of s for which the corresponding Gaussian + coefficients are valid. + + See _atom_type_scat.Gaussian_coefs."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "Gaussian_upper_limit"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.dispersion a owl:Class ; + :prefLabel "_atom_type_scat.dispersion"@en ; + cif-:_definition.id "_atom_type_scat.dispersion"@en ; + cif-:_definition.update "2013-04-28"@en ; + cif-:_description.text """ + The anomalous dispersion scattering factor in its complex form + for this atom type and radiation by _diffrn_radiation_wavelength.value"""@en ; + cif-:_method.expression """ + With s as atom_type_scat + + d = Complex( s.dispersion_real, s.dispersion_imag ) + + if(_reflns.apply_dispersion_to_Fcalc == 'no') d = 0. + + _atom_type_scat.dispersion = d"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "dispersion"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Complex"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Complex, + cif-:Derived, + cif-:Number, + cif-:Single . + +:_atom_type_scat.dispersion_imag a owl:Class ; + :prefLabel "_atom_type_scat.dispersion_imag"@en ; + cif-:_alias.definition_id "['_atom_type_scat_dispersion_imag', '_atom_type.scat_dispersion_imag']"@en ; + cif-:_definition.id "_atom_type_scat.dispersion_imag"@en ; + cif-:_definition.update "2021-09-24"@en ; + cif-:_description.text """ + The imaginary component of the anomalous dispersion scattering factors + for this atom type and radiation by _diffrn_radiation_wavelength.value"""@en ; + cif-:_method.expression """ + With q as atom_type_scat + + If ( _diffrn_radiation.type[0:2] == 'Cu' ) a = q.dispersion_imag_Cu + If ( _diffrn_radiation.type[0:2] == 'Mo' ) a = q.dispersion_imag_Mo + + _atom_type_scat.dispersion_imag = a"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "dispersion_imag"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.dispersion_imag_Cu a owl:Class ; + :prefLabel "_atom_type_scat.dispersion_imag_Cu"@en ; + cif-:_definition.id "_atom_type_scat.dispersion_imag_Cu"@en ; + cif-:_definition.update "2023-06-01"@en ; + cif-:_description.text """ + The imaginary component of the anomalous dispersion scattering factors + for this atom type and Cu Kα radiation."""@en ; + cif-:_enumeration.def_index_id "_atom_type.element_symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['0.0', '0.0', '0.0', '0.0', '0.001', '0.004', '0.009', '0.018', '0.032', '0.053', '0.083', '0.124', '0.177', '0.246', '0.33', '0.434', '0.557', '0.702', '0.872', '1.066', '1.286', '1.533', '1.807', '2.11', '2.443', '2.808', '3.204', '3.608', '0.509', '0.589', '0.678', '0.777', '0.886', '1.006', '1.139', '1.283', '1.439', '1.608', '1.82', '2.025', '2.245', '2.482', '2.735', '3.005', '3.296', '3.605', '3.934', '4.282', '4.653', '5.045', '5.459', '5.894', '6.352', '6.835', '7.348', '7.904', '8.46', '9.036', '9.648', '10.535', '10.933', '11.614', '12.32', '11.276', '11.946', '9.242', '9.748', '3.704', '3.937', '4.181', '4.432', '4.693', '4.977', '5.271', '5.577', '5.891', '6.221', '6.566', '6.925', '7.297', '7.686', '8.089', '8.505', '8.93', '9.383', '9.843', '10.317', '10.803', '11.296', '11.799', '12.33', '12.868', '13.409', '13.967', '14.536', '15.087', '15.634', '16.317', '16.93']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "dispersion_imag_Cu"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.dispersion_imag_Mo a owl:Class ; + :prefLabel "_atom_type_scat.dispersion_imag_Mo"@en ; + cif-:_definition.id "_atom_type_scat.dispersion_imag_Mo"@en ; + cif-:_definition.update "2023-06-01"@en ; + cif-:_description.text """ + The imaginary component of the anomalous dispersion scattering factors + for this atom type and Mo Kα radiation."""@en ; + cif-:_enumeration.def_index_id "_atom_type.element_symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['0.0', '0.0', '0.0', '0.0', '0.0', '0.001', '0.002', '0.003', '0.006', '0.01', '0.016', '0.025', '0.036', '0.052', '0.071', '0.095', '0.124', '0.159', '0.201', '0.25', '0.306', '0.372', '0.446', '0.53', '0.624', '0.729', '0.845', '0.973', '1.113', '1.266', '1.431', '1.609', '1.801', '2.007', '2.223', '2.456', '2.713', '2.973', '3.264', '3.542', '0.56', '0.621', '0.688', '0.759', '0.836', '0.919', '1.007', '1.101', '1.202', '1.31', '1.424', '1.546', '1.675', '1.812', '1.958', '2.119', '2.282', '2.452', '2.632', '2.845', '3.018', '3.225', '3.442', '3.669', '3.904', '4.151', '4.41', '4.678', '4.958', '5.248', '5.548', '5.858', '6.185', '6.523', '6.872', '7.232', '7.605', '7.99', '8.388', '8.798', '9.223', '9.659', '10.102', '10.559', '11.042', '9.961', '10.403', '7.754', '8.105', '8.472', '8.87', '9.284', '9.654', '4.148', '4.33', '4.511', '4.697', '4.908', '5.107']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "dispersion_imag_Mo"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.dispersion_real a owl:Class ; + :prefLabel "_atom_type_scat.dispersion_real"@en ; + cif-:_alias.definition_id "['_atom_type_scat_dispersion_real', '_atom_type.scat_dispersion_real']"@en ; + cif-:_definition.id "_atom_type_scat.dispersion_real"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + The real component of the anomalous dispersion scattering factors + for this atom type and radiation by _diffrn_radiation_wavelength.value"""@en ; + cif-:_method.expression """ + With q as atom_type_scat + + If ( _diffrn_radiation.type[0:2] == 'Cu' ) a = q.dispersion_real_Cu + If ( _diffrn_radiation.type[0:2] == 'Mo' ) a = q.dispersion_real_Mo + + _atom_type_scat.dispersion_real = a"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "dispersion_real"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.dispersion_real_Cu a owl:Class ; + :prefLabel "_atom_type_scat.dispersion_real_Cu"@en ; + cif-:_definition.id "_atom_type_scat.dispersion_real_Cu"@en ; + cif-:_definition.update "2023-06-01"@en ; + cif-:_description.text """ + The real component of the anomalous dispersion scattering factors + for this atom type and Cu Kα radiation."""@en ; + cif-:_enumeration.def_index_id "_atom_type.element_symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['0.0', '0.0', '0.0', '0.001', '0.003', '0.008', '0.017', '0.029', '0.047', '0.069', '0.097', '0.129', '0.165', '0.204', '0.244', '0.283', '0.319', '0.348', '0.366', '0.365', '0.341', '0.285', '0.189', '0.035', '-0.198', '-0.568', '-1.179', '-2.464', '-2.956', '-2.019', '-1.612', '-1.354', '-1.163', '-1.011', '-0.879', '-0.767', '-0.665', '-0.574', '-0.465', '-0.386', '-0.314', '-0.248', '-0.191', '-0.145', '-0.105', '-0.077', '-0.059', '-0.06', '-0.079', '-0.126', '-0.194', '-0.287', '-0.418', '-0.579', '-0.783', '-1.022', '-1.334', '-1.716', '-2.17', '-2.939', '-3.431', '-4.357', '-5.696', '-7.718', '-9.242', '-9.498', '-10.423', '-12.255', '-9.733', '-8.488', '-7.701', '-7.133', '-6.715', '-6.351', '-6.048', '-5.79', '-5.581', '-5.391', '-5.233', '-5.096', '-4.99', '-4.883', '-4.818', '-4.776', '-4.756', '-4.772', '-4.787', '-4.833', '-4.898', '-4.994', '-5.091', '-5.216', '-5.359', '-5.529', '-5.712', '-5.93', '-6.176', '-6.498', '-6.798']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "dispersion_real_Cu"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.dispersion_real_Mo a owl:Class ; + :prefLabel "_atom_type_scat.dispersion_real_Mo"@en ; + cif-:_definition.id "_atom_type_scat.dispersion_real_Mo"@en ; + cif-:_definition.update "2023-06-01"@en ; + cif-:_description.text """ + The real component of the anomalous dispersion scattering factors + for this atom type and Mo Kα radiation."""@en ; + cif-:_enumeration.def_index_id "_atom_type.element_symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['0.0', '0.0', '0.0', '0.0', '0.0', '0.0', '0.002', '0.004', '0.008', '0.014', '0.021', '0.03', '0.042', '0.056', '0.072', '0.09', '0.11', '0.132', '0.155', '0.179', '0.203', '0.226', '0.248', '0.267', '0.284', '0.295', '0.301', '0.299', '0.285', '0.263', '0.222', '0.163', '0.081', '-0.03', '-0.178', '-0.374', '-0.652', '-1.044', '-1.657', '-2.951', '-2.965', '-2.197', '-1.825', '-1.59', '-1.42', '-1.287', '-1.177', '-1.085', '-1.005', '-0.936', '-0.873', '-0.816', '-0.772', '-0.726', '-0.684', '-0.644', '-0.613', '-0.588', '-0.564', '-0.53', '-0.535', '-0.53', '-0.533', '-0.542', '-0.564', '-0.591', '-0.619', '-0.666', '-0.723', '-0.795', '-0.884', '-0.988', '-1.118', '-1.258', '-1.421', '-1.598', '-1.816', '-2.066', '-2.352', '-2.688', '-3.084', '-3.556', '-4.133', '-4.861', '-5.924', '-7.444', '-8.862', '-7.912', '-7.62', '-7.725', '-8.127', '-8.96', '-10.673', '-11.158', '-9.725', '-8.926', '-8.416', '-7.99', '-7.683']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "dispersion_real_Mo"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.dispersion_source a owl:Class ; + :prefLabel "_atom_type_scat.dispersion_source"@en ; + cif-:_alias.definition_id "['_atom_type_scat_dispersion_source', '_atom_type.scat_dispersion_source']"@en ; + cif-:_definition.id "_atom_type_scat.dispersion_source"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Reference to source of real and imaginary dispersion + corrections for scattering factors used for this atom type."""@en ; + cif-:_description_example.case "International Tables Vol. IV Table 2.3.1"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "dispersion_source"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_atom_type_scat.exponential_polynomial_coefs a owl:Class ; + :prefLabel "_atom_type_scat.exponential_polynomial_coefs"@en ; + cif-:_definition.id "_atom_type_scat.exponential_polynomial_coefs"@en ; + cif-:_definition.update "2023-06-16"@en ; + cif-:_description.text """ + The set of polynomial coefficients for generating X-ray scattering factors: + [ a_0, a_1, ... , a_N ]. + + f(s; Z) = exp(Sum(a~i~ * s^i^), i=0:N) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "exponential_polynomial_coefs"@en ; + cif-:_type.container "List"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "unspecified"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Derived, + cif-:List, + cif-:Measurand, + cif-:Real . + +:_atom_type_scat.exponential_polynomial_coefs_su a owl:Class ; + :prefLabel "_atom_type_scat.exponential_polynomial_coefs_su"@en ; + cif-:_definition.id "_atom_type_scat.exponential_polynomial_coefs_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_type_scat.exponential_polynomial_coefs."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.linked_item_id "_atom_type_scat.exponential_polynomial_coefs"@en ; + cif-:_name.object_id "exponential_polynomial_coefs_su"@en ; + cif-:_type.container "List"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "unspecified"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:List, + cif-:Real, + cif-:Related, + cif-:SU . + +:_atom_type_scat.exponential_polynomial_lower_limit a owl:Class ; + :prefLabel "_atom_type_scat.exponential_polynomial_lower_limit"@en ; + cif-:_definition.id "_atom_type_scat.exponential_polynomial_lower_limit"@en ; + cif-:_definition.update "2023-04-09"@en ; + cif-:_description.text """ + The inclusive lower limit of s for which the corresponding exponential + polynomial coefficients are valid. + + See _atom_type_scat.exponential_polynomial_coefs."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "exponential_polynomial_lower_limit"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.exponential_polynomial_upper_limit a owl:Class ; + :prefLabel "_atom_type_scat.exponential_polynomial_upper_limit"@en ; + cif-:_definition.id "_atom_type_scat.exponential_polynomial_upper_limit"@en ; + cif-:_definition.update "2023-04-09"@en ; + cif-:_description.text """ + The exclusive upper limit of s for which the corresponding exponential + polynomial coefficients are valid. + + See _atom_type_scat.exponential_polynomial_coefs."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "exponential_polynomial_upper_limit"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.hi_ang_Fox_c0 a owl:Class ; + :prefLabel "_atom_type_scat.hi_ang_Fox_c0"@en ; + cif-:_definition.id "_atom_type_scat.hi_ang_Fox_c0"@en ; + cif-:_definition.update "2023-06-03"@en ; + cif-:_description.text """ + The set of data items used to define Fox et al. coefficients + for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors. + + f(s) = exp(Sum(c~i~ * s^i^, i=0:3)) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + Ref: International Tables for Crystallography, Vol. C + (1991) Table 6.1.1.5"""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['-4.8', '-4.8', '-4.8', '0.52543', '0.89463', '0.89463', '1.2584', '1.2584', '1.6672', '1.70560', '1.54940', '1.30530', '1.30530', '1.16710', '1.16710', '1.09310', '0.84558', '0.84558', '0.71877', '0.71877', '0.67975', '0.67975', '0.70683', '0.70683', '0.85532', '1.10400', '1.42320', '1.42320', '1.82020', '2.26550', '2.26550', '2.71740', '2.71740', '3.11730', '3.11730', '3.45360', '3.45360', '3.45360', '3.45360', '3.71270', '3.71270', '3.71270', '3.71270', '3.87870', '3.87870', '3.87870', '3.98550', '3.98550', '3.98550', '3.98550', '3.99790', '3.99790', '3.99790', '3.95900', '3.95900', '3.95900', '3.86070', '3.86070', '3.86070', '3.72510', '3.72510', '3.72510', '3.55950', '3.55950', '3.37560', '3.37560', '3.17800', '3.17800', '2.97740', '2.78340', '2.60610', '2.60610', '2.44280', '2.30990', '2.30990', '2.21070', '2.21070', '2.14220', '2.14220', '2.12690', '2.12690', '2.12120', '2.12120', '2.12120', '2.18870', '2.18870', '2.18870', '2.18870', '2.25730', '2.37300', '2.37300', '2.37300', '2.50990', '2.50990', '2.50990', '2.67520', '2.67520', '2.67520', '2.88690', '2.88690', '2.88690', '3.08430', '3.08430', '3.31400', '3.31400', '3.49840', '3.49840', '3.49840', '3.70410', '3.70410', '3.70410', '3.88240', '4.08010', '4.08010', '4.24610', '4.38910', '4.38910', '4.51070', '4.51070', '4.60250', '4.60250', '4.69060', '4.69060', '4.69060', '4.72150', '4.72150', '4.72150', '4.75090', '4.75090', '4.74070', '4.71700', '4.71700', '4.66940', '4.66940', '4.66940', '4.61010', '4.61010', '4.52550', '4.52550', '4.45230', '4.45230', '4.37660', '4.37660', '4.29460', '4.29460', '4.21330', '4.21330', '4.13430', '4.13430', '4.13430', '4.04230', '4.04230', '3.95160', '3.95160', '3.85000', '3.85000', '3.76510', '3.76510', '3.67600', '3.60530', '3.60530', '3.53130', '3.53130', '3.53130', '3.47070', '3.47070', '3.47070', '3.41630', '3.41630', '3.41630', '3.37350', '3.37350', '3.37350', '3.34590', '3.34590', '3.34590', '3.32330', '3.32330', '3.32330', '3.31880', '3.31880', '3.31880', '3.32030', '3.34250', '3.37780', '3.41990', '3.47530', '3.47530', '3.49020', '3.49020', '3.61060', '3.61060', '3.68630', '3.76650', '3.76650', '3.76650', '3.76650', '3.82870', '3.82870', '3.82870', '3.82870', '3.88970', '3.88970', '3.88970', '3.88970', '3.95060', '4.01470', '4.07780', '4.14210']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "hi_ang_Fox_c0"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.hi_ang_Fox_c1 a owl:Class ; + :prefLabel "_atom_type_scat.hi_ang_Fox_c1"@en ; + cif-:_definition.id "_atom_type_scat.hi_ang_Fox_c1"@en ; + cif-:_definition.update "2023-06-03"@en ; + cif-:_description.text """ + The set of data items used to define Fox et al. coefficients + for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors. + + f(s) = exp(Sum(c~i~ * s^i^, i=0:3)) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + Ref: International Tables for Crystallography, Vol. C + (1991) Table 6.1.1.5"""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['-.5', '-.5', '-.5', '-3.433', '-2.4366', '-2.4366', '-1.9459', '-1.9459', '-1.8556', '-1.56760', '-1.20190', '-0.83742', '-0.83742', '-0.63203', '-0.63203', '-0.50221', '-0.26294', '-0.26294', '-0.13144', '-0.13144', '-0.08756', '-0.08756', '-0.09888', '-0.09888', '-0.21262', '-0.40325', '-0.63936', '-0.63936', '-0.92776', '-1.24530', '-1.24530', '-1.55670', '-1.55670', '-1.81380', '-1.81380', '-2.01150', '-2.01150', '-2.01150', '-2.01150', '-2.13920', '-2.13920', '-2.13920', '-2.13920', '-2.19000', '-2.19000', '-2.19000', '-2.18850', '-2.18850', '-2.18850', '-2.18850', '-2.11080', '-2.11080', '-2.11080', '-1.99650', '-1.99650', '-1.99650', '-1.88690', '-1.88690', '-1.88690', '-1.65500', '-1.65500', '-1.65500', '-1.45100', '-1.45100', '-1.23910', '-1.23910', '-1.02230', '-1.02230', '-0.81038', '-0.61110', '-0.43308', '-0.43308', '-0.27244', '-0.14328', '-0.14328', '-0.04770', '-0.04770', '0.01935', '0.01935', '0.08618', '0.08618', '0.05381', '0.05381', '0.05381', '-0.00655', '-0.00655', '-0.00655', '-0.00655', '-0.05737', '-0.15040', '-0.15040', '-0.15040', '-0.25906', '-0.25906', '-0.25906', '-0.39137', '-0.39137', '-0.39137', '-0.56119', '-0.56119', '-0.56119', '-0.71450', '-0.71450', '-0.89697', '-0.89697', '-1.02990', '-1.02990', '-1.02990', '-1.18270', '-1.18270', '-1.18270', '-1.30980', '-1.45080', '-1.45080', '-1.56330', '-1.65420', '-1.65420', '-1.72570', '-1.72570', '-1.77070', '-1.77070', '-1.81790', '-1.81790', '-1.81790', '-1.81390', '-1.81390', '-1.81390', '-1.80800', '-1.80800', '-1.76600', '-1.71410', '-1.71410', '-1.64140', '-1.64140', '-1.64140', '-1.55750', '-1.55750', '-1.45520', '-1.45520', '-1.36440', '-1.36440', '-1.27460', '-1.27460', '-1.18170', '-1.18170', '-1.09060', '-1.09060', '-1.00310', '-1.00310', '-1.00310', '-0.90518', '-0.90518', '-0.80978', '-0.80978', '-0.70599', '-0.70599', '-0.61807', '-0.61807', '-0.52688', '-0.45420', '-0.45420', '-0.37856', '-0.37856', '-0.37856', '-0.31534', '-0.31534', '-0.31534', '-0.25987', '-0.25987', '-0.25987', '-0.21428', '-0.21428', '-0.21428', '-0.18322', '-0.18322', '-0.18322', '-0.15596', '-0.15596', '-0.15596', '-0.14554', '-0.14554', '-0.14554', '-0.13999', '-0.15317', '-0.17800', '-0.20823', '-0.25005', '-0.25005', '-0.25109', '-0.25109', '-0.35409', '-0.35409', '-0.41329', '-0.47542', '-0.47542', '-0.47542', '-0.47542', '-0.51955', '-0.51955', '-0.51955', '-0.51955', '-0.56296', '-0.56296', '-0.56296', '-0.56296', '-0.60554', '-0.65062', '-0.69476', '-0.73977']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "hi_ang_Fox_c1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.hi_ang_Fox_c2 a owl:Class ; + :prefLabel "_atom_type_scat.hi_ang_Fox_c2"@en ; + cif-:_definition.id "_atom_type_scat.hi_ang_Fox_c2"@en ; + cif-:_definition.update "2023-06-03"@en ; + cif-:_description.text """ + The set of data items used to define Fox et al. coefficients + for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors. + + f(s) = exp(Sum(c~i~ * s^i^, i=0:3)) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + Ref: International Tables for Crystallography, Vol. C + (1991) Table 6.1.1.5"""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['0.0', '0.0', '0.0', '0.480070', '0.232500', '0.232500', '0.130460', '0.130460', '0.160440', '0.118930', '0.051064', '-0.016738', '-0.016738', '-0.040207', '-0.040207', '-0.053648', '-0.087884', '-0.087884', '-0.120900', '-0.120900', '-0.095431', '-0.095431', '-0.098356', '-0.098356', '-0.037390', '0.020094', '0.084722', '0.084722', '0.159220', '0.238330', '0.238330', '0.313170', '0.313170', '0.371390', '0.371390', '0.413170', '0.413170', '0.413170', '0.413170', '0.435610', '0.435610', '0.435610', '0.435610', '0.438670', '0.438670', '0.438670', '0.427960', '0.427960', '0.427960', '0.427960', '0.398170', '0.398170', '0.398170', '0.360630', '0.360630', '0.360630', '0.312390', '0.312390', '0.312390', '0.260290', '0.260290', '0.260290', '0.203390', '0.203390', '0.146160', '0.146160', '0.089119', '0.089119', '0.034861', '-0.014731', '-0.057381', '-0.057381', '-0.095570', '-0.122600', '-0.122600', '-0.141100', '-0.141100', '-0.152240', '-0.152240', '-0.149190', '-0.149190', '-0.150070', '-0.150070', '-0.150070', '-0.125340', '-0.125340', '-0.125340', '-0.125340', '-0.107450', '-0.077694', '-0.077694', '-0.077694', '-0.044719', '-0.044719', '-0.044719', '-0.005894', '-0.005894', '-0.005894', '0.042189', '0.042189', '0.042189', '0.084482', '0.084482', '0.135030', '0.135030', '0.168990', '0.168990', '0.168990', '0.208920', '0.208920', '0.208920', '0.241170', '0.276730', '0.276730', '0.304200', '0.325450', '0.325450', '0.341320', '0.341320', '0.349970', '0.349970', '0.360280', '0.360280', '0.360280', '0.356480', '0.356480', '0.356480', '0.351970', '0.351970', '0.337430', '0.320800', '0.320800', '0.298580', '0.298580', '0.298580', '0.273190', '0.273190', '0.243770', '0.243770', '0.217540', '0.217540', '0.192540', '0.192540', '0.167060', '0.167060', '0.142390', '0.142390', '0.118810', '0.118810', '0.118810', '0.092889', '0.092889', '0.067951', '0.067951', '0.041103', '0.041103', '0.018568', '0.018568', '-0.004706', '-0.022529', '-0.022529', '-0.041174', '-0.041174', '-0.041174', '-0.056487', '-0.056487', '-0.056487', '-0.069030', '-0.069030', '-0.069030', '-0.079013', '-0.079013', '-0.079013', '-0.084911', '-0.084911', '-0.084911', '-0.089878', '-0.089878', '-0.089878', '-0.090198', '-0.090198', '-0.090198', '-0.089333', '-0.083350', '-0.074320', '-0.064000', '-0.050660', '-0.050660', '-0.049651', '-0.049651', '-0.018926', '-0.018926', '-0.001192', '0.016850', '0.016850', '0.016850', '0.016850', '0.029804', '0.029804', '0.029804', '0.029804', '0.042597', '0.042597', '0.042597', '0.042597', '0.054967', '0.067922', '0.080547', '0.093342']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "hi_ang_Fox_c2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.hi_ang_Fox_c3 a owl:Class ; + :prefLabel "_atom_type_scat.hi_ang_Fox_c3"@en ; + cif-:_definition.id "_atom_type_scat.hi_ang_Fox_c3"@en ; + cif-:_definition.update "2023-06-03"@en ; + cif-:_description.text """ + The set of data items used to define Fox et al. coefficients + for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors. + + f(s) = exp(Sum(c~i~ * s^i^, i=0:3)) + + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + Ref: International Tables for Crystallography, Vol. C + (1991) Table 6.1.1.5"""@en ; + cif-:_enumeration.def_index_id "_atom_type.symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['0.0', '0.0', '0.0', '-0.0254760', '-0.0071949', '-0.0071949', '-0.0004297', '-0.0004297', '-0.0065981', '-0.0042715', '0.0002472', '0.0047500', '0.0047500', '0.0054352', '0.0054352', '0.0060957', '0.0076974', '0.0076974', '0.0082738', '0.0082738', '0.0072294', '0.0072294', '0.0055631', '0.0055631', '0.0020731', '-0.0026058', '-0.0076135', '-0.0076135', '-0.0132510', '-0.0191290', '-0.0191290', '-0.0245670', '-0.0245670', '-0.0285330', '-0.0285330', '-0.0311710', '-0.0311710', '-0.0311710', '-0.0311710', '-0.0322040', '-0.0322040', '-0.0322040', '-0.0322040', '-0.0317520', '-0.0317520', '-0.0317520', '-0.0302150', '-0.0302150', '-0.0302150', '-0.0302150', '-0.0271990', '-0.0271990', '-0.0271990', '-0.0237050', '-0.0237050', '-0.0237050', '-0.0194290', '-0.0194290', '-0.0194290', '-0.0149760', '-0.0149760', '-0.0149760', '-0.0102160', '-0.0102160', '-0.0055471', '-0.0055471', '-0.0009984', '-0.0009984', '0.0032231', '0.0069837', '0.0100950', '0.0100950', '0.0127070', '0.0145320', '0.0145320', '0.0155410', '0.0155410', '0.0159630', '0.0159630', '0.0151820', '0.0151820', '0.0150150', '0.0150150', '0.0150150', '0.0124010', '0.0124010', '0.0124010', '0.0124010', '0.0106630', '0.0079060', '0.0079060', '0.0079060', '0.0049443', '0.0049443', '0.0049443', '0.0015404', '0.0015404', '0.0015404', '-0.0025659', '-0.0025659', '-0.0025659', '-0.0060990', '-0.0060990', '-0.0103910', '-0.0103910', '-0.0129860', '-0.0129860', '-0.0129860', '-0.0161640', '-0.0161640', '-0.0161640', '-0.0186420', '-0.0213920', '-0.0213920', '-0.0234290', '-0.0249220', '-0.0249220', '-0.0259590', '-0.0259590', '-0.0264050', '-0.0264050', '-0.0270670', '-0.0270670', '-0.0270670', '-0.0265180', '-0.0265180', '-0.0265180', '-0.0259010', '-0.0259010', '-0.0244210', '-0.0228170', '-0.0228170', '-0.0207460', '-0.0207460', '-0.0207460', '-0.0184040', '-0.0184040', '-0.0157950', '-0.0157950', '-0.0134550', '-0.0134550', '-0.0113090', '-0.0113090', '-0.0091467', '-0.0091467', '-0.0070804', '-0.0070804', '-0.0051120', '-0.0051120', '-0.0051120', '-0.0029820', '-0.0029820', '-0.0009620', '-0.0009620', '0.0011842', '0.0011842', '0.0029787', '0.0029787', '0.0048180', '0.0061700', '0.0061700', '0.0075967', '0.0075967', '0.0075967', '0.0087492', '0.0087492', '0.0087492', '0.0096224', '0.0096224', '0.0096224', '0.0102850', '0.0102850', '0.0102850', '0.0105970', '0.0105970', '0.0105970', '0.0108380', '0.0108380', '0.0108380', '0.0106850', '0.0106850', '0.0106850', '0.0104380', '0.0097641', '0.0088510', '0.0078354', '0.0065836', '0.0065836', '0.0064340', '0.0064340', '0.0036849', '0.0036849', '0.0020878', '0.0005060', '0.0005060', '0.0005060', '0.0005060', '-0.0006566', '-0.0006566', '-0.0006566', '-0.0006566', '-0.0018080', '-0.0018080', '-0.0018080', '-0.0018080', '-0.0029112', '-0.0040588', '-0.0051729', '-0.0062981']"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "hi_ang_Fox_c3"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstrom_cubed"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.hi_ang_Fox_coeffs a owl:Class ; + :prefLabel "_atom_type_scat.hi_ang_Fox_coeffs"@en ; + cif-:_definition.id "_atom_type_scat.hi_ang_Fox_coeffs"@en ; + cif-:_definition.update "2023-06-16"@en ; + cif-:_description.text """ + The set of Fox et al. coefficients for generating high angle + X-ray scattering factors. [ c0, c1, c2, c3 ] + Ref: International Tables for Crystallography, Vol. C + (1991) Table 6.1.1.5"""@en ; + cif-:_method.expression """ + With t as atom_type_scat + + _atom_type_scat.hi_ang_Fox_coeffs = + [t.hi_ang_Fox_c0,t.hi_ang_Fox_c1,t.hi_ang_Fox_c2,t.hi_ang_Fox_c3]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "hi_ang_Fox_coeffs"@en ; + cif-:_type.container "List"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[4]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "unspecified"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Derived, + cif-:List, + cif-:Number, + cif-:Real . + +:_atom_type_scat.inv_Mott_Bethe_coefs a owl:Class ; + :prefLabel "_atom_type_scat.inv_Mott_Bethe_coefs"@en ; + cif-:_definition.id "_atom_type_scat.inv_Mott_Bethe_coefs"@en ; + cif-:_definition.update "2023-06-16"@en ; + cif-:_description.text """ + The set of Gaussian coefficients for use in the inverse Mott-Bethe + relationship for generating X-ray scattering factors: + [ e, c_1, d_1, c_2, d_2, ... , c_N, d_N ]. + + f(s; Z) = + Z - 8π * a~0~ * s^2^ * (e + Sum( c~i~ * exp(-d~i~ * s^2^), i=1:N)) + + where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z is the atomic number. + θ is the diffraction angle and λ is the wavelength of the incident + radiation in angstroms."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "inv_Mott_Bethe_coefs"@en ; + cif-:_type.container "List"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "unspecified"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Derived, + cif-:List, + cif-:Measurand, + cif-:Real . + +:_atom_type_scat.inv_Mott_Bethe_coefs_su a owl:Class ; + :prefLabel "_atom_type_scat.inv_Mott_Bethe_coefs_su"@en ; + cif-:_definition.id "_atom_type_scat.inv_Mott_Bethe_coefs_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_coefs."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.linked_item_id "_atom_type_scat.inv_Mott_Bethe_coefs"@en ; + cif-:_name.object_id "inv_Mott_Bethe_coefs_su"@en ; + cif-:_type.container "List"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "unspecified"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:List, + cif-:Real, + cif-:Related, + cif-:SU . + +:_atom_type_scat.inv_Mott_Bethe_lower_limit a owl:Class ; + :prefLabel "_atom_type_scat.inv_Mott_Bethe_lower_limit"@en ; + cif-:_definition.id "_atom_type_scat.inv_Mott_Bethe_lower_limit"@en ; + cif-:_definition.update "2023-04-09"@en ; + cif-:_description.text """ + The inclusive lower limit of s for which the corresponding Gaussian + coefficients are valid. + + See _atom_type_scat.inv_Mott_Bethe_coefs."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "inv_Mott_Bethe_lower_limit"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.inv_Mott_Bethe_upper_limit a owl:Class ; + :prefLabel "_atom_type_scat.inv_Mott_Bethe_upper_limit"@en ; + cif-:_definition.id "_atom_type_scat.inv_Mott_Bethe_upper_limit"@en ; + cif-:_definition.update "2023-04-09"@en ; + cif-:_description.text """ + The exclusive upper limit of s for which the corresponding Gaussian + coefficients are valid. + + See _atom_type_scat.inv_Mott_Bethe_coefs."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "inv_Mott_Bethe_upper_limit"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.length_neutron a owl:Class ; + :prefLabel "_atom_type_scat.length_neutron"@en ; + cif-:_alias.definition_id "['_atom_type_scat_length_neutron', '_atom_type.scat_length_neutron']"@en ; + cif-:_definition.id "_atom_type_scat.length_neutron"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + The bound coherent scattering length for the atom type at the + isotopic composition used for the diffraction experiment."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "length_neutron"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "femtometres"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_atom_type_scat.source a owl:Class ; + :prefLabel "_atom_type_scat.source"@en ; + cif-:_alias.definition_id "['_atom_type_scat_source', '_atom_type.scat_source']"@en ; + cif-:_definition.id "_atom_type_scat.source"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Reference to source of scattering factors used for this atom type."""@en ; + cif-:_description_example.case "International Tables Vol. IV Table 2.4.6B"@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "source"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_atom_type_scat.symbol a owl:Class ; + :prefLabel "_atom_type_scat.symbol"@en ; + cif-:_alias.definition_id "_atom_type_scat_symbol"@en ; + cif-:_definition.id "_atom_type_scat.symbol"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + The identity of the atom specie(s) representing this atom type. + See _atom_type.symbol for further details."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.linked_item_id "_atom_type.symbol"@en ; + cif-:_name.object_id "symbol"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_atom_type_scat.versus_stol_list a owl:Class ; + :prefLabel "_atom_type_scat.versus_stol_list"@en ; + cif-:_alias.definition_id "['_atom_type_scat_versus_stol_list', '_atom_type.scat_versus_stol_list']"@en ; + cif-:_definition.id "_atom_type_scat.versus_stol_list"@en ; + cif-:_definition.update "2023-07-05"@en ; + cif-:_definition_replaced.by "['_atom_scat_versus_stol.atom_type', '_atom_scat_versus_stol.stol_value', '_atom_scat_versus_stol.scat_value']"@en ; + cif-:_definition_replaced.id "['1', '2', '3']"@en ; + cif-:_description.text """ + Deprecated. Data items from the ATOM_SCAT_VERSUS_STOL category should be + used instead of this item. + + A table of scattering factors as a function of sin(θ)/λ (sin theta over + lambda, stol). This table should be well-commented to indicate the items + present. Regularly formatted lists are strongly recommended."""@en ; + cif-:_name.category_id "atom_type_scat"@en ; + cif-:_name.object_id "versus_stol_list"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :ATOM_TYPE_SCAT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit.block_DOI a owl:Class ; + :prefLabel "_audit.block_DOI"@en ; + cif-:_alias.definition_id "_audit_block_DOI"@en ; + cif-:_definition.id "_audit.block_DOI"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + The digital object identifier (DOI) registered to identify + the data set publication represented by the current + data block. This can be used as a unique identifier for + the data block so long as the code used is a valid DOI + (i.e. begins with a valid publisher prefix assigned by a + Registration Agency and a suffix guaranteed to be unique + by the publisher) and has had its metadata deposited + with a DOI Registration Agency. + + A DOI is a unique character string identifying any + object of intellectual property. It provides a + persistent identifier for an object on a digital network + and permits the association of related current data in a + structured extensible way. A DOI is an implementation + of the Internet concepts of Uniform Resource Name and + Universal Resource Locator managed according to the + specifications of the International DOI Foundation + (see https://www.doi.org/)."""@en ; + cif-:_description_example.case "10.5517/CC6V9DQ"@en ; + cif-:_name.category_id "audit"@en ; + cif-:_name.object_id "block_DOI"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :AUDIT, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Text . + +:_audit.block_code a owl:Class ; + :prefLabel "_audit.block_code"@en ; + cif-:_alias.definition_id "['_audit_block_code', '_audit.revision_id']"@en ; + cif-:_definition.id "_audit.block_code"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + A unique block code identifier for each revision."""@en ; + cif-:_description_example.case "TOZ_1991-03-20"@en ; + cif-:_name.category_id "audit"@en ; + cif-:_name.object_id "block_code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Word . + +:_audit.creation_date a owl:Class ; + :prefLabel "_audit.creation_date"@en ; + cif-:_alias.definition_id "_audit_creation_date"@en ; + cif-:_definition.id "_audit.creation_date"@en ; + cif-:_definition.update "2019-03-26"@en ; + cif-:_description.text """ + The timestamp of the data revision."""@en ; + cif-:_description_example.case "['1991-03-20', '2019-03-26T10:33:06Z', '2019-03-26T18:33:06.42-08:00']"@en ; + cif-:_name.category_id "audit"@en ; + cif-:_name.object_id "creation_date"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "DateTime"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT, + cif-:DateTime, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_audit.creation_method a owl:Class ; + :prefLabel "_audit.creation_method"@en ; + cif-:_alias.definition_id "_audit_creation_method"@en ; + cif-:_definition.id "_audit.creation_method"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + A description of how the revision was applied to the data."""@en ; + cif-:_description_example.case "spawned by the program QBEE"@en ; + cif-:_name.category_id "audit"@en ; + cif-:_name.object_id "creation_method"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit.schema a owl:Class ; + :prefLabel "_audit.schema"@en ; + cif-:_definition.id "_audit.schema"@en ; + cif-:_definition.update "2021-08-18"@en ; + cif-:_description.text """ + This data item identifies the type of information contained in the + data block. Software written for one schema will not, in general, + correctly interpret datafiles written against a different schema. + + Specifically, each value of _audit.schema corresponds to a list + of categories that were (potentially implicitly) restricted to a + single packet in the default Base schema, but which can contain + multiple packets in the specified schema. All categories + containing child keys of the listed categories may also contain + multiple packets and do not need to be listed. + + The category list for each schema may instead be determined from + examination of the dictionaries that this data block conforms to + (see _audit_conform.dict_name)."""@en ; + cif-:_enumeration.default "Base"@en ; + cif-:_enumeration_set.detail "['\\n Original Core CIF schema.', '\\n space_group category is looped.', '\\n Entry category is defined and looped: information from multiple data\\n blocks in one block.', '\\n Examine dictionaries listed using data items from the AUDIT_CONFORM\\n category.', '\\n Locally modified dictionaries. These datafiles should not be\\n distributed.']"@en ; + cif-:_enumeration_set.state "['Base', 'Space group tables', 'Entry', 'Custom', 'Local']"@en ; + cif-:_name.category_id "audit"@en ; + cif-:_name.object_id "schema"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :AUDIT, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_audit.update_record a owl:Class ; + :prefLabel "_audit.update_record"@en ; + cif-:_alias.definition_id "_audit_update_record"@en ; + cif-:_definition.id "_audit.update_record"@en ; + cif-:_definition.update "2021-08-18"@en ; + cif-:_description.text """ + A description of the revision applied to the data."""@en ; + cif-:_description_example.case "Updated by coeditor"@en ; + cif-:_name.category_id "audit"@en ; + cif-:_name.object_id "update_record"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_author.address a owl:Class ; + :prefLabel "_audit_author.address"@en ; + cif-:_alias.definition_id "_audit_author_address"@en ; + cif-:_definition.id "_audit_author.address"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + The address of an author of this data block. If there are + multiple authors, _audit_author.address is looped with + _audit_author.name."""@en ; + cif-:_description_example.case """ + Department + Institute + Street + City and postcode + COUNTRY"""@en ; + cif-:_name.category_id "audit_author"@en ; + cif-:_name.object_id "address"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_AUTHOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_author.email a owl:Class ; + :prefLabel "_audit_author.email"@en ; + cif-:_definition.id "_audit_author.email"@en ; + cif-:_definition.update "2023-06-02"@en ; + cif-:_description.text """ + The electronic mail address of an author of the data block, in a form + recognizable to international networks. The format of e-mail addresses is + given in Section 3.4, Address Specification, of Internet Message Format, + RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001."""@en ; + cif-:_description_example.case "['name@host.domain.country', 'bm@iucr.org']"@en ; + cif-:_name.category_id "audit_author"@en ; + cif-:_name.object_id "email"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_AUTHOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_author.fax a owl:Class ; + :prefLabel "_audit_author.fax"@en ; + cif-:_definition.id "_audit_author.fax"@en ; + cif-:_definition.update "2023-06-02"@en ; + cif-:_description.text """ + Facsimile telephone number of an author of the data block. + The recommended style is the international dialing prefix, followed + by the area code in parentheses, followed by the local number with + no spaces. The earlier convention of including the international + dialing prefix in parentheses is no longer recommended."""@en ; + cif-:_description_example.case "['12(34)9477334', '12()349477334']"@en ; + cif-:_name.category_id "audit_author"@en ; + cif-:_name.object_id "fax"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_AUTHOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_author.id a owl:Class ; + :prefLabel "_audit_author.id"@en ; + cif-:_definition.id "_audit_author.id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Arbitrary identifier for this author."""@en ; + cif-:_method.expression """ + _enumeration.default = Unique_id(audit_author.id)"""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "audit_author"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :AUDIT_AUTHOR, + cif-:Key, + cif-:Related, + cif-:Single, + cif-:Word . + +:_audit_author.id_ORCID a owl:Class ; + :prefLabel "_audit_author.id_ORCID"@en ; + cif-:_definition.id "_audit_author.id_ORCID"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Identifier in the ORCID Registry of a publication + author. ORCID is an open, non-profit, community-driven + service to provide a registry of unique researcher + identifiers (https://orcid.org/)."""@en ; + cif-:_description_example.case "0000-0003-0391-0002"@en ; + cif-:_name.category_id "audit_author"@en ; + cif-:_name.object_id "id_ORCID"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_AUTHOR, + cif-:Code, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_audit_author.name a owl:Class ; + :prefLabel "_audit_author.name"@en ; + cif-:_alias.definition_id "_audit_author_name"@en ; + cif-:_definition.id "_audit_author.name"@en ; + cif-:_definition.update "2023-01-10"@en ; + cif-:_description.text """ + The name of an author of this data block. If there are multiple + authors, _audit_author.name is looped with _audit_author.address. + The family name(s), followed by a comma and including any + dynastic components, precedes the first name(s) or initial(s). + For authors with only one name, provide the full name without + abbreviation."""@en ; + cif-:_description_example.case "['Bleary, Percival R.', \"O'Neil, F.K.\", 'Van den Bossche, G.', 'Yang, D.-L.', 'Simonov, Yu.A.', 'Müller, H.A.', 'Ross II, C.R.', 'Chandra']"@en ; + cif-:_name.category_id "audit_author"@en ; + cif-:_name.object_id "name"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_AUTHOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_author.phone a owl:Class ; + :prefLabel "_audit_author.phone"@en ; + cif-:_definition.id "_audit_author.phone"@en ; + cif-:_definition.update "2023-06-02"@en ; + cif-:_description.text """ + Telephone number of an author of the data block. + The recommended style is the international dialing prefix, + followed by the area code in parentheses, followed by the + local number and any extension number prefixed by 'x', with + no spaces. The earlier convention of including the international + dialing prefix in parentheses is no longer recommended."""@en ; + cif-:_description_example.case "['12(34)9477330', '12()349477330', '12(34)9477330x5543']"@en ; + cif-:_name.category_id "audit_author"@en ; + cif-:_name.object_id "phone"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_AUTHOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_author_role.id a owl:Class ; + :prefLabel "_audit_author_role.id"@en ; + cif-:_definition.id "_audit_author_role.id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Unique identifier for the author for whom a role is identified. + This may be repeated where an author took on multiple roles. + The identifier for the author is drawn from the list of authors + given in the AUDIT_AUTHOR category."""@en ; + cif-:_name.category_id "audit_author_role"@en ; + cif-:_name.linked_item_id "_audit_author.id"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :AUDIT_AUTHOR_ROLE, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_audit_author_role.role a owl:Class ; + :prefLabel "_audit_author_role.role"@en ; + cif-:_definition.id "_audit_author_role.role"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + The role taken by the author identified by _audit_author_role.id, + drawn from a predefined list. Additional details can be provided + in _audit_author_role.special_details"""@en ; + cif-:_enumeration_set.detail "['\\n Conceived and/or designed the experiment.', '\\n Synthesized the samples.', '\\n Prepared the samples for measurement, e.g. crystallized or\\n recrystallized the sample.', '\\n Performed non-crystallographic measurements on the samples.', '\\n Collected and/or reduced diffraction data.', '\\n Obtained fitted parameters, such as a structural model, from the data.', '\\n Developed bespoke software for specialised data processing and/or\\n analysis.', '\\n Prepared the final CIF file.', '\\n None of the listed roles. See _audit_author_role.special_details.']"@en ; + cif-:_enumeration_set.state "['design', 'synthesis', 'preparation', 'characterisation', 'measurement', 'analysis', 'software', 'submission', 'other']"@en ; + cif-:_name.category_id "audit_author_role"@en ; + cif-:_name.object_id "role"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :AUDIT_AUTHOR_ROLE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_audit_author_role.special_details a owl:Class ; + :prefLabel "_audit_author_role.special_details"@en ; + cif-:_definition.id "_audit_author_role.special_details"@en ; + cif-:_definition.update "2020-09-17"@en ; + cif-:_description.text """ + Description of the contribution of the author identified by + _audit_author_role.id."""@en ; + cif-:_name.category_id "audit_author_role"@en ; + cif-:_name.object_id "special_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :AUDIT_AUTHOR_ROLE, + cif-:Assigned, + cif-:Describe, + cif-:Single, + cif-:Text . + +:_audit_conform.dict_location a owl:Class ; + :prefLabel "_audit_conform.dict_location"@en ; + cif-:_alias.definition_id "_audit_conform_dict_location"@en ; + cif-:_definition.id "_audit_conform.dict_location"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + File name or uniform resource locator (URL) where the + conformant data dictionary resides."""@en ; + cif-:_name.category_id "audit_conform"@en ; + cif-:_name.object_id "dict_location"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_CONFORM, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_conform.dict_name a owl:Class ; + :prefLabel "_audit_conform.dict_name"@en ; + cif-:_alias.definition_id "_audit_conform_dict_name"@en ; + cif-:_definition.id "_audit_conform.dict_name"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + Name identifying highest-level data dictionary defining + data names used in this file."""@en ; + cif-:_name.category_id "audit_conform"@en ; + cif-:_name.object_id "dict_name"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_CONFORM, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_conform.dict_version a owl:Class ; + :prefLabel "_audit_conform.dict_version"@en ; + cif-:_alias.definition_id "_audit_conform_dict_version"@en ; + cif-:_definition.id "_audit_conform.dict_version"@en ; + cif-:_definition.update "2021-11-04"@en ; + cif-:_description.text """ + Code for the version of data dictionary defining data names + used in this file."""@en ; + cif-:_name.category_id "audit_conform"@en ; + cif-:_name.object_id "dict_version"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_CONFORM, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Word . + +:_audit_contact_author.address a owl:Class ; + :prefLabel "_audit_contact_author.address"@en ; + cif-:_alias.definition_id "_audit_contact_author_address"@en ; + cif-:_definition.id "_audit_contact_author.address"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + The mailing address of the author of the data block to whom + correspondence should be addressed."""@en ; + cif-:_description_example.case """ + Department + Institute + Street + City and postcode + COUNTRY"""@en ; + cif-:_name.category_id "audit_contact_author"@en ; + cif-:_name.object_id "address"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_CONTACT_AUTHOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_contact_author.email a owl:Class ; + :prefLabel "_audit_contact_author.email"@en ; + cif-:_alias.definition_id "_audit_contact_author_email"@en ; + cif-:_definition.id "_audit_contact_author.email"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The electronic mail address of the author of the data block + to whom correspondence should be addressed, in a form + recognizable to international networks. The format of e-mail + addresses is given in Section 3.4, Address Specification, of + Internet Message Format, RFC 2822, P. Resnick (Editor), + Network Standards Group, April 2001."""@en ; + cif-:_description_example.case "['name@host.domain.country', 'bm@iucr.org']"@en ; + cif-:_name.category_id "audit_contact_author"@en ; + cif-:_name.object_id "email"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_CONTACT_AUTHOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_contact_author.fax a owl:Class ; + :prefLabel "_audit_contact_author.fax"@en ; + cif-:_alias.definition_id "_audit_contact_author_fax"@en ; + cif-:_definition.id "_audit_contact_author.fax"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + Facsimile telephone number of the author submitting the manuscript + and data block. + The recommended style is the international dialing prefix, followed + by the area code in parentheses, followed by the local number with + no spaces. The earlier convention of including the international + dialing prefix in parentheses is no longer recommended."""@en ; + cif-:_description_example.case "['12(34)9477334', '12()349477334']"@en ; + cif-:_name.category_id "audit_contact_author"@en ; + cif-:_name.object_id "fax"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_CONTACT_AUTHOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_contact_author.id a owl:Class ; + :prefLabel "_audit_contact_author.id"@en ; + cif-:_definition.id "_audit_contact_author.id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Arbitrary identifier for this author."""@en ; + cif-:_method.expression """ + with aca as audit_contact_author + count = 0 + target = '' + loop aa as audit_author { + if (aca.name == aa.name) { + count++ + target = aa.id + } + } + if (count == 1) { + _enumeration.default = target + } + else { + _enumeration.default = missing + }"""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "audit_contact_author"@en ; + cif-:_name.linked_item_id "_audit_author.id"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :AUDIT_CONTACT_AUTHOR, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_audit_contact_author.name a owl:Class ; + :prefLabel "_audit_contact_author.name"@en ; + cif-:_alias.definition_id "['_audit_contact_author_name', '_audit_contact_author']"@en ; + cif-:_definition.id "_audit_contact_author.name"@en ; + cif-:_definition.update "2023-01-10"@en ; + cif-:_description.text """ + The name of the author of the data block to whom correspondence + should be addressed. The family name(s), followed by a comma and + including any dynastic components, precedes the first name(s) or + initial(s). For authors with only one name, provide the full name + without abbreviation."""@en ; + cif-:_description_example.case "['Bleary, Percival R.', \"O'Neil, F.K.\", 'Van den Bossche, G.', 'Chandra']"@en ; + cif-:_name.category_id "audit_contact_author"@en ; + cif-:_name.object_id "name"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_CONTACT_AUTHOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_contact_author.phone a owl:Class ; + :prefLabel "_audit_contact_author.phone"@en ; + cif-:_alias.definition_id "_audit_contact_author_phone"@en ; + cif-:_definition.id "_audit_contact_author.phone"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + Telephone number of author submitting the manuscript and data block. + The recommended style is the international dialing prefix, + followed by the area code in parentheses, followed by the + local number and any extension number prefixed by 'x', with + no spaces. The earlier convention of including the international + dialing prefix in parentheses is no longer recommended."""@en ; + cif-:_description_example.case "['12(34)9477330', '12()349477330', '12(34)9477330x5543']"@en ; + cif-:_name.category_id "audit_contact_author"@en ; + cif-:_name.object_id "phone"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_CONTACT_AUTHOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_link.block_code a owl:Class ; + :prefLabel "_audit_link.block_code"@en ; + cif-:_alias.definition_id "_audit_link_block_code"@en ; + cif-:_definition.id "_audit_link.block_code"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + The value of _audit.block_code associated with a data block + in the current file related to the current data block. The + special value '.' may be used to refer to the current data + block for completeness."""@en ; + cif-:_name.category_id "audit_link"@en ; + cif-:_name.object_id "block_code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_LINK, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Word . + +:_audit_link.block_description a owl:Class ; + :prefLabel "_audit_link.block_description"@en ; + cif-:_alias.definition_id "_audit_link_block_description"@en ; + cif-:_definition.id "_audit_link.block_description"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + Description of the relationship of the referenced data block + to the current one."""@en ; + cif-:_name.category_id "audit_link"@en ; + cif-:_name.object_id "block_description"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_LINK, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_support.award_number a owl:Class ; + :prefLabel "_audit_support.award_number"@en ; + cif-:_definition.id "_audit_support.award_number"@en ; + cif-:_definition.update "2020-08-23"@en ; + cif-:_description.text """ + The award number associated with this source of support."""@en ; + cif-:_description_example.case "FA9550-14-1-0409"@en ; + cif-:_name.category_id "audit_support"@en ; + cif-:_name.object_id "award_number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_SUPPORT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_support.award_recipient a owl:Class ; + :prefLabel "_audit_support.award_recipient"@en ; + cif-:_definition.id "_audit_support.award_recipient"@en ; + cif-:_definition.update "2020-08-23"@en ; + cif-:_description.text """ + The recipient of the support. May be an + individual or institution."""@en ; + cif-:_description_example.case "Cardiff University"@en ; + cif-:_name.category_id "audit_support"@en ; + cif-:_name.object_id "award_recipient"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_SUPPORT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_support.award_type a owl:Class ; + :prefLabel "_audit_support.award_type"@en ; + cif-:_definition.id "_audit_support.award_type"@en ; + cif-:_definition.update "2020-08-23"@en ; + cif-:_description.text """ + Type or kind of award."""@en ; + cif-:_enumeration_set.detail "['\\n Funds were drawn from an unobligated, discretionary source under the\\n control of one of the participants in the research program. This\\n includes prize money and personal funds.', '\\n Funds were provided by an organization or person outside the research\\n program for the specific purpose of supporting the research, as\\n directed by the primary investigator', '\\n Funds were provided as part of a contractual agreement not covered by\\n other award types.', '\\n Funds were provided specifically to support a student in conducting\\n research, whether directly or indirectly. This category includes\\n scholarships and bursaries where the student is expected to engage in\\n research.', '\\n Other type of support, including financial support not explicitly\\n directed towards research. This category includes scholarships and\\n bursaries for students that cover living expenses while pursuing\\n higher education with no requirement to conduct research.']"@en ; + cif-:_enumeration_set.state "['gift', 'grant', 'contract', 'studentship', 'other']"@en ; + cif-:_name.category_id "audit_support"@en ; + cif-:_name.object_id "award_type"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_SUPPORT, + cif-:Recorded, + cif-:Single, + cif-:State, + cif-:Text . + +:_audit_support.funding_organization a owl:Class ; + :prefLabel "_audit_support.funding_organization"@en ; + cif-:_definition.id "_audit_support.funding_organization"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + The name of the organization providing funding support for + the data collected and analysed in the data block. The + recommended source for such names is the Open Funder Registry + (https://gitlab.com/crossref/open_funder_registry)."""@en ; + cif-:_description_example.case "National Center for Complementary and Alternative Medicine"@en ; + cif-:_name.category_id "audit_support"@en ; + cif-:_name.object_id "funding_organization"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_SUPPORT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_support.funding_organization_DOI a owl:Class ; + :prefLabel "_audit_support.funding_organization_DOI"@en ; + cif-:_definition.id "_audit_support.funding_organization_DOI"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + The Digital Object Identifier (DOI) associated with the + Organization providing funding support for + the data collected and analysed in the data block. In + accordance with CrossRef guidelines, the full URI of + the resolved page describing the funding organization + should be given (i.e. including the https://doi.org/ + component)."""@en ; + cif-:_description_example.case "https://doi.org/10.13039/100000064"@en ; + cif-:_name.category_id "audit_support"@en ; + cif-:_name.object_id "funding_organization_DOI"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :AUDIT_SUPPORT, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_audit_support.id a owl:Class ; + :prefLabel "_audit_support.id"@en ; + cif-:_definition.id "_audit_support.id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + An arbitrary unique identifier for each source of support for + the data collected and analysed in the data block."""@en ; + cif-:_name.category_id "audit_support"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :AUDIT_SUPPORT, + cif-:Assigned, + cif-:Key, + cif-:Single, + cif-:Word . + +:_cell.angle_alpha a owl:Class ; + :prefLabel "_cell.angle_alpha"@en ; + cif-:_alias.definition_id "_cell_angle_alpha"@en ; + cif-:_definition.id "_cell.angle_alpha"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + The angle between the bounding cell axes."""@en ; + cif-:_enumeration.range "0.0:180.0"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "angle_alpha"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_cell.angle_alpha_su a owl:Class ; + :prefLabel "_cell.angle_alpha_su"@en ; + cif-:_alias.definition_id "['_cell_angle_alpha_su', '_cell.angle_alpha_esd']"@en ; + cif-:_definition.id "_cell.angle_alpha_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of the angle between the bounding cell axes."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.angle_alpha"@en ; + cif-:_name.object_id "angle_alpha_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell.angle_beta a owl:Class ; + :prefLabel "_cell.angle_beta"@en ; + cif-:_alias.definition_id "_cell_angle_beta"@en ; + cif-:_definition.id "_cell.angle_beta"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + The angle between the bounding cell axes."""@en ; + cif-:_enumeration.range "0.0:180.0"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "angle_beta"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_cell.angle_beta_su a owl:Class ; + :prefLabel "_cell.angle_beta_su"@en ; + cif-:_alias.definition_id "['_cell_angle.beta_su', '_cell_angle_beta_su', '_cell.angle_beta_esd']"@en ; + cif-:_definition.id "_cell.angle_beta_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of the angle between the bounding cell axes."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.angle_beta"@en ; + cif-:_name.object_id "angle_beta_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell.angle_gamma a owl:Class ; + :prefLabel "_cell.angle_gamma"@en ; + cif-:_alias.definition_id "_cell_angle_gamma"@en ; + cif-:_definition.id "_cell.angle_gamma"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + The angle between the bounding cell axes."""@en ; + cif-:_enumeration.range "0.0:180.0"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "angle_gamma"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_cell.angle_gamma_su a owl:Class ; + :prefLabel "_cell.angle_gamma_su"@en ; + cif-:_alias.definition_id "['_cell_angle.gamma_su', '_cell_angle_gamma_su', '_cell.angle_gamma_esd']"@en ; + cif-:_definition.id "_cell.angle_gamma_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of the angle between the bounding cell axes."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.angle_gamma"@en ; + cif-:_name.object_id "angle_gamma_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell.atomic_mass a owl:Class ; + :prefLabel "_cell.atomic_mass"@en ; + cif-:_definition.id "_cell.atomic_mass"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Atomic mass of the contents of the unit cell. This calculated + from the atom sites present in the ATOM_TYPE list, rather than + the ATOM_SITE lists of atoms in the refined model."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + mass = 0. + + Loop t as atom_type { + + mass += t.number_in_cell * t.atomic_mass + } + _cell.atomic_mass = mass"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "atomic_mass"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "dalton"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_cell.convert_Uij_to_betaij a owl:Class ; + :prefLabel "_cell.convert_Uij_to_betaij"@en ; + cif-:_definition.id "_cell.convert_Uij_to_betaij"@en ; + cif-:_definition.update "2021-09-24"@en ; + cif-:_description.text """ + The reciprocal space matrix for converting the U(ij) matrix of + atomic displacement parameters to a dimensionless beta(IJ) matrix. + The ADP factor in a structure factor expression: + + t = exp - 2π^2^ ( U11 h h a* a* + ...... 2 U23 k l b* c* ) + t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* ) + = exp - ( β11 h h + ............ 2 β23 k l ) + + The conversion of the U or B matrices to the β matrix + + β = C U C = C B C /8π^2^ + + where C is conversion matrix defined here."""@en ; + cif-:_method.expression """ + With c as cell + + _cell.convert_Uij_to_betaij = 1.4142 * Pi * + Matrix([[ c.reciprocal_length_a, 0, 0 ], + [ 0, c.reciprocal_length_b, 0 ], + [ 0, 0, c.reciprocal_length_c ]])"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "convert_Uij_to_betaij"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_cell.convert_Uij_to_betaij_su a owl:Class ; + :prefLabel "_cell.convert_Uij_to_betaij_su"@en ; + cif-:_definition.id "_cell.convert_Uij_to_betaij_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _cell.convert_Uij_to_betaij."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.convert_Uij_to_betaij"@en ; + cif-:_name.object_id "convert_Uij_to_betaij_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_cell.convert_Uiso_to_Uij a owl:Class ; + :prefLabel "_cell.convert_Uiso_to_Uij"@en ; + cif-:_definition.id "_cell.convert_Uiso_to_Uij"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + The reciprocal space matrix for converting the isotropic Uiso + atomic displacement parameter to the anisotropic matrix Uij. + + | 1 cos(γ*) cos(β*) | + U[i,j] = Uiso * | cos(γ*) 1 cos(α*) | + | cos(β*) cos(α*) 1 |"""@en ; + cif-:_method.expression """ + With c as cell + + _cell.convert_Uiso_to_Uij = [[ 1., + Cosd(c.reciprocal_angle_gamma), Cosd(c.reciprocal_angle_beta) ], + [ Cosd(c.reciprocal_angle_gamma), 1., + Cosd(c.reciprocal_angle_alpha) ], [ + Cosd(c.reciprocal_angle_beta), Cosd(c.reciprocal_angle_alpha), 1. ]]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "convert_Uiso_to_Uij"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_cell.convert_Uiso_to_Uij_su a owl:Class ; + :prefLabel "_cell.convert_Uiso_to_Uij_su"@en ; + cif-:_definition.id "_cell.convert_Uiso_to_Uij_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _cell.convert_Uiso_to_Uij."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.convert_Uiso_to_Uij"@en ; + cif-:_name.object_id "convert_Uiso_to_Uij_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CELL, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_cell.diffrn_id a owl:Class ; + :prefLabel "_cell.diffrn_id"@en ; + cif-:_definition.id "_cell.diffrn_id"@en ; + cif-:_definition.update "2023-02-01"@en ; + cif-:_description.text """ + A pointer to the diffraction conditions to which this cell has been applied, + for example, to locate and extract diffraction peaks. These will normally be + the same conditions as those under which the cell was measured, but some + legacy data sets may have used a cell measured under differing conditions, + in which case those conditions should be indicated using the + _cell_measurement.condition_id data item."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_diffrn.id"@en ; + cif-:_name.object_id "diffrn_id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :CELL, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_cell.formula_units_Z a owl:Class ; + :prefLabel "_cell.formula_units_Z"@en ; + cif-:_alias.definition_id "_cell_formula_units_Z"@en ; + cif-:_definition.id "_cell.formula_units_Z"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The number of the formula units in the unit cell as specified + by _chemical_formula.structural, _chemical_formula.moiety or + _chemical_formula.sum."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "formula_units_Z"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CELL, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_cell.length_a a owl:Class ; + :prefLabel "_cell.length_a"@en ; + cif-:_alias.definition_id "_cell_length_a"@en ; + cif-:_definition.id "_cell.length_a"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + The length of each cell axis."""@en ; + cif-:_enumeration.range "1.0:"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "length_a"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_cell.length_a_su a owl:Class ; + :prefLabel "_cell.length_a_su"@en ; + cif-:_alias.definition_id "['_cell_length_a_su', '_cell.length_a_esd']"@en ; + cif-:_definition.id "_cell.length_a_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of the length of each cell axis."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.length_a"@en ; + cif-:_name.object_id "length_a_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell.length_b a owl:Class ; + :prefLabel "_cell.length_b"@en ; + cif-:_alias.definition_id "_cell_length_b"@en ; + cif-:_definition.id "_cell.length_b"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + The length of each cell axis."""@en ; + cif-:_enumeration.range "1.0:"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "length_b"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_cell.length_b_su a owl:Class ; + :prefLabel "_cell.length_b_su"@en ; + cif-:_alias.definition_id "['_cell_length_b_su', '_cell.length_b_esd']"@en ; + cif-:_definition.id "_cell.length_b_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of the length of each cell axis."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.length_b"@en ; + cif-:_name.object_id "length_b_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell.length_c a owl:Class ; + :prefLabel "_cell.length_c"@en ; + cif-:_alias.definition_id "_cell_length_c"@en ; + cif-:_definition.id "_cell.length_c"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + The length of each cell axis."""@en ; + cif-:_enumeration.range "1.0:"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "length_c"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_cell.length_c_su a owl:Class ; + :prefLabel "_cell.length_c_su"@en ; + cif-:_alias.definition_id "['_cell_length_c_su', '_cell.length_c_esd']"@en ; + cif-:_definition.id "_cell.length_c_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of the length of each cell axis."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.length_c"@en ; + cif-:_name.object_id "length_c_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell.metric_tensor a owl:Class ; + :prefLabel "_cell.metric_tensor"@en ; + cif-:_definition.id "_cell.metric_tensor"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + The direct space (covariant) metric tensor used to transform + vectors and coordinates from real (direct) to reciprocal space."""@en ; + cif-:_method.expression """ + with c as cell + + _cell.metric_tensor = [[ c.vector_a*c.vector_a, + c.vector_a*c.vector_b, c.vector_a*c.vector_c ], + [ c.vector_b*c.vector_a, c.vector_b*c.vector_b, c.vector_b*c.vector_c ], + [ c.vector_c*c.vector_a, c.vector_c*c.vector_b, + c.vector_c*c.vector_c ]]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "metric_tensor"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Matrix, + cif-:Number, + cif-:Real . + +:_cell.orthogonal_matrix a owl:Class ; + :prefLabel "_cell.orthogonal_matrix"@en ; + cif-:_definition.id "_cell.orthogonal_matrix"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + Orthogonal matrix of the crystal unit cell. Definition uses + Rollet's axial assignments with cell vectors a,b,c aligned + with orthogonal axes X,Y,Z so that c||Z and b in plane YZ."""@en ; + cif-:_method.expression """ + With c as cell + _cell.orthogonal_matrix = [ + [ c.length_a*Sind(c.angle_beta)*Sind(c.reciprocal_angle_gamma), 0, + 0 ], [ + -c.length_a*Sind(c.angle_beta)*Cosd(c.reciprocal_angle_gamma), + c.length_b*Sind(c.angle_alpha), 0 ], [ + c.length_a*Cosd(c.angle_beta), + c.length_b*Cosd(c.angle_alpha), c.length_c ]]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "orthogonal_matrix"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Matrix, + cif-:Number, + cif-:Real . + +:_cell.reciprocal_angle_alpha a owl:Class ; + :prefLabel "_cell.reciprocal_angle_alpha"@en ; + cif-:_alias.definition_id "_cell_reciprocal_angle_alpha"@en ; + cif-:_definition.id "_cell.reciprocal_angle_alpha"@en ; + cif-:_definition.update "2013-01-18"@en ; + cif-:_description.text """ + Reciprocal of the angle between _cell.length_b and _cell.length_c. + Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. + New York: John Wiley & Sons Inc."""@en ; + cif-:_enumeration.range "0.0:180.0"@en ; + cif-:_method.expression """ + With c as cell + + _cell.reciprocal_angle_alpha = + Acosd((Cosd(c.angle_beta)*Cosd(c.angle_gamma)-Cosd(c.angle_alpha))/ + (Sind(c.angle_beta)*Sind(c.angle_gamma)))"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "reciprocal_angle_alpha"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_cell.reciprocal_angle_alpha_su a owl:Class ; + :prefLabel "_cell.reciprocal_angle_alpha_su"@en ; + cif-:_alias.definition_id "['_cell_reciprocal_angle_alpha_su', '_cell.reciprocal_angle_alpha_esd']"@en ; + cif-:_definition.id "_cell.reciprocal_angle_alpha_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the reciprocal of the angle + between _cell.length_b and _cell.length_c."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.reciprocal_angle_alpha"@en ; + cif-:_name.object_id "reciprocal_angle_alpha_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell.reciprocal_angle_beta a owl:Class ; + :prefLabel "_cell.reciprocal_angle_beta"@en ; + cif-:_alias.definition_id "_cell_reciprocal_angle_beta"@en ; + cif-:_definition.id "_cell.reciprocal_angle_beta"@en ; + cif-:_definition.update "2013-01-18"@en ; + cif-:_description.text """ + Reciprocal of the angle between _cell.length_a and _cell.length_c. + Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. + New York: John Wiley & Sons Inc."""@en ; + cif-:_enumeration.range "0.0:180.0"@en ; + cif-:_method.expression """ + With c as cell + + _cell.reciprocal_angle_beta = + Acosd((Cosd(c.angle_alpha)*Cosd(c.angle_gamma)-Cosd(c.angle_beta))/ + (Sind(c.angle_alpha)*Sind(c.angle_gamma)))"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "reciprocal_angle_beta"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_cell.reciprocal_angle_beta_su a owl:Class ; + :prefLabel "_cell.reciprocal_angle_beta_su"@en ; + cif-:_alias.definition_id "['_cell_reciprocal_angle_beta_su', '_cell.reciprocal_angle_beta_esd']"@en ; + cif-:_definition.id "_cell.reciprocal_angle_beta_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the reciprocal of the angle + between _cell.length_a and _cell.length_c."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.reciprocal_angle_beta"@en ; + cif-:_name.object_id "reciprocal_angle_beta_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell.reciprocal_angle_gamma a owl:Class ; + :prefLabel "_cell.reciprocal_angle_gamma"@en ; + cif-:_alias.definition_id "_cell_reciprocal_angle_gamma"@en ; + cif-:_definition.id "_cell.reciprocal_angle_gamma"@en ; + cif-:_definition.update "2016-09-09"@en ; + cif-:_description.text """ + Reciprocal of the angle between _cell.length_a and _cell.length_b. + Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. + New York: John Wiley & Sons Inc."""@en ; + cif-:_enumeration.range "0.0:180.0"@en ; + cif-:_method.expression """ + With c as cell + + _cell.reciprocal_angle_gamma = + Acosd((Cosd(c.angle_alpha)*Cosd(c.angle_beta)-Cosd(c.angle_gamma))/ + (Sind(c.angle_alpha)*Sind(c.angle_beta)))"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "reciprocal_angle_gamma"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_cell.reciprocal_angle_gamma_su a owl:Class ; + :prefLabel "_cell.reciprocal_angle_gamma_su"@en ; + cif-:_alias.definition_id "['_cell_reciprocal_angle_gamma_su', '_cell.reciprocal_angle_gamma_esd']"@en ; + cif-:_definition.id "_cell.reciprocal_angle_gamma_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of the reciprocal of the angle + between _cell.length_a and _cell.length_b."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.reciprocal_angle_gamma"@en ; + cif-:_name.object_id "reciprocal_angle_gamma_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell.reciprocal_length_a a owl:Class ; + :prefLabel "_cell.reciprocal_length_a"@en ; + cif-:_alias.definition_id "_cell_reciprocal_length_a"@en ; + cif-:_definition.id "_cell.reciprocal_length_a"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Reciprocal of the _cell.length_a."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + _cell.reciprocal_length_a = Norm ( _cell.reciprocal_vector_a )"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "reciprocal_length_a"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_cell.reciprocal_length_a_su a owl:Class ; + :prefLabel "_cell.reciprocal_length_a_su"@en ; + cif-:_alias.definition_id "['_cell_reciprocal_length_a_su', '_cell.reciprocal_length_a_esd']"@en ; + cif-:_definition.id "_cell.reciprocal_length_a_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the reciprocal of the _cell.length_a."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.reciprocal_length_a"@en ; + cif-:_name.object_id "reciprocal_length_a_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell.reciprocal_length_b a owl:Class ; + :prefLabel "_cell.reciprocal_length_b"@en ; + cif-:_alias.definition_id "_cell_reciprocal_length_b"@en ; + cif-:_definition.id "_cell.reciprocal_length_b"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Reciprocal of the _cell.length_b."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + _cell.reciprocal_length_b = Norm ( _cell.reciprocal_vector_b )"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "reciprocal_length_b"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_cell.reciprocal_length_b_su a owl:Class ; + :prefLabel "_cell.reciprocal_length_b_su"@en ; + cif-:_alias.definition_id "['_cell_reciprocal_length_b_su', '_cell.reciprocal_length_b_esd']"@en ; + cif-:_definition.id "_cell.reciprocal_length_b_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the reciprocal of the _cell.length_b."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.reciprocal_length_b"@en ; + cif-:_name.object_id "reciprocal_length_b_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell.reciprocal_length_c a owl:Class ; + :prefLabel "_cell.reciprocal_length_c"@en ; + cif-:_alias.definition_id "_cell_reciprocal_length_c"@en ; + cif-:_definition.id "_cell.reciprocal_length_c"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Reciprocal of the _cell.length_c."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + _cell.reciprocal_length_c = Norm ( _cell.reciprocal_vector_c )"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "reciprocal_length_c"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_cell.reciprocal_length_c_su a owl:Class ; + :prefLabel "_cell.reciprocal_length_c_su"@en ; + cif-:_alias.definition_id "['_cell_reciprocal_length_c_su', '_cell.reciprocal_length_c_esd']"@en ; + cif-:_definition.id "_cell.reciprocal_length_c_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of the reciprocal of the _cell.length_c."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.reciprocal_length_c"@en ; + cif-:_name.object_id "reciprocal_length_c_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell.reciprocal_metric_tensor a owl:Class ; + :prefLabel "_cell.reciprocal_metric_tensor"@en ; + cif-:_definition.id "_cell.reciprocal_metric_tensor"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + The reciprocal (contravariant) metric tensor used to transform + vectors and coordinates from reciprocal space to real (direct) + space."""@en ; + cif-:_method.expression """ + with c as cell + _cell.reciprocal_metric_tensor = [ + [ c.reciprocal_vector_a*c.reciprocal_vector_a, + c.reciprocal_vector_a*c.reciprocal_vector_b, + c.reciprocal_vector_a*c.reciprocal_vector_c ], [ + c.reciprocal_vector_b*c.reciprocal_vector_a, + c.reciprocal_vector_b*c.reciprocal_vector_b, + c.reciprocal_vector_b*c.reciprocal_vector_c ], [ + c.reciprocal_vector_c*c.reciprocal_vector_a, + c.reciprocal_vector_c*c.reciprocal_vector_b, + c.reciprocal_vector_c*c.reciprocal_vector_c ]]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "reciprocal_metric_tensor"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstrom_squared"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_cell.reciprocal_metric_tensor_su a owl:Class ; + :prefLabel "_cell.reciprocal_metric_tensor_su"@en ; + cif-:_definition.id "_cell.reciprocal_metric_tensor_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _cell.reciprocal_metric_tensor."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.reciprocal_metric_tensor"@en ; + cif-:_name.object_id "reciprocal_metric_tensor_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstrom_squared"@en ; + rdfs:subClassOf :CELL, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_cell.reciprocal_orthogonal_matrix a owl:Class ; + :prefLabel "_cell.reciprocal_orthogonal_matrix"@en ; + cif-:_definition.id "_cell.reciprocal_orthogonal_matrix"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + Orthogonal matrix of the reciprocal space. The matrix may be + used to transform the non-orthogonal vector h = (h,k,l) into + the orthogonal indices p = (p,q,r) + + M h = p"""@en ; + cif-:_method.expression """ + _cell.reciprocal_orthogonal_matrix = Inverse( + + Transpose( _cell.orthogonal_matrix ))"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "reciprocal_orthogonal_matrix"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_cell.reciprocal_orthogonal_matrix_su a owl:Class ; + :prefLabel "_cell.reciprocal_orthogonal_matrix_su"@en ; + cif-:_definition.id "_cell.reciprocal_orthogonal_matrix_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _cell.reciprocal_orthogonal_matrix."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.reciprocal_orthogonal_matrix"@en ; + cif-:_name.object_id "reciprocal_orthogonal_matrix_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_cell.reciprocal_vector_a a owl:Class ; + :prefLabel "_cell.reciprocal_vector_a"@en ; + cif-:_definition.id "_cell.reciprocal_vector_a"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + Reciprocal of the _cell.vector_a."""@en ; + cif-:_method.expression """ + With c as cell + + _cell.reciprocal_vector_a = c.vector_b ^ c.vector_c / _cell.volume"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "reciprocal_vector_a"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_cell.reciprocal_vector_a_su a owl:Class ; + :prefLabel "_cell.reciprocal_vector_a_su"@en ; + cif-:_definition.id "_cell.reciprocal_vector_a_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _cell.reciprocal_vector_a."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.reciprocal_vector_a"@en ; + cif-:_name.object_id "reciprocal_vector_a_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_cell.reciprocal_vector_b a owl:Class ; + :prefLabel "_cell.reciprocal_vector_b"@en ; + cif-:_definition.id "_cell.reciprocal_vector_b"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + Reciprocal of the _cell.vector_b."""@en ; + cif-:_method.expression """ + With c as cell + + _cell.reciprocal_vector_b = c.vector_c ^ c.vector_a / _cell.volume"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "reciprocal_vector_b"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_cell.reciprocal_vector_b_su a owl:Class ; + :prefLabel "_cell.reciprocal_vector_b_su"@en ; + cif-:_definition.id "_cell.reciprocal_vector_b_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _cell.reciprocal_vector_b."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.reciprocal_vector_b"@en ; + cif-:_name.object_id "reciprocal_vector_b_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_cell.reciprocal_vector_c a owl:Class ; + :prefLabel "_cell.reciprocal_vector_c"@en ; + cif-:_definition.id "_cell.reciprocal_vector_c"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + Reciprocal of the _cell.vector_c."""@en ; + cif-:_method.expression """ + With c as cell + + _cell.reciprocal_vector_c = c.vector_a ^ c.vector_b / _cell.volume"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "reciprocal_vector_c"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_cell.reciprocal_vector_c_su a owl:Class ; + :prefLabel "_cell.reciprocal_vector_c_su"@en ; + cif-:_definition.id "_cell.reciprocal_vector_c_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _cell.reciprocal_vector_c."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.reciprocal_vector_c"@en ; + cif-:_name.object_id "reciprocal_vector_c_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_cell.special_details a owl:Class ; + :prefLabel "_cell.special_details"@en ; + cif-:_alias.definition_id "['_cell_special_details', '_cell.details']"@en ; + cif-:_definition.id "_cell.special_details"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Description of special aspects of the cell choice, noting + possible alternative settings."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "special_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CELL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_cell.vector_a a owl:Class ; + :prefLabel "_cell.vector_a"@en ; + cif-:_definition.id "_cell.vector_a"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + The cell vector along the x axis."""@en ; + cif-:_method.expression """ + _cell.vector_a = _cell.orthogonal_matrix * Matrix([1,0,0])"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "vector_a"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_cell.vector_a_su a owl:Class ; + :prefLabel "_cell.vector_a_su"@en ; + cif-:_definition.id "_cell.vector_a_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _cell.vector_a."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.vector_a"@en ; + cif-:_name.object_id "vector_a_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_cell.vector_b a owl:Class ; + :prefLabel "_cell.vector_b"@en ; + cif-:_definition.id "_cell.vector_b"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + The cell vector along the y axis."""@en ; + cif-:_method.expression """ + _cell.vector_b = _cell.orthogonal_matrix * Matrix([0,1,0])"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "vector_b"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_cell.vector_b_su a owl:Class ; + :prefLabel "_cell.vector_b_su"@en ; + cif-:_definition.id "_cell.vector_b_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _cell.vector_b."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.vector_b"@en ; + cif-:_name.object_id "vector_b_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_cell.vector_c a owl:Class ; + :prefLabel "_cell.vector_c"@en ; + cif-:_definition.id "_cell.vector_c"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + The cell vector along the z axis."""@en ; + cif-:_method.expression """ + _cell.vector_c = _cell.orthogonal_matrix * Matrix([0,0,1])"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "vector_c"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_cell.vector_c_su a owl:Class ; + :prefLabel "_cell.vector_c_su"@en ; + cif-:_definition.id "_cell.vector_c_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _cell.vector_c."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.vector_c"@en ; + cif-:_name.object_id "vector_c_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CELL, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_cell.volume a owl:Class ; + :prefLabel "_cell.volume"@en ; + cif-:_alias.definition_id "_cell_volume"@en ; + cif-:_definition.id "_cell.volume"@en ; + cif-:_definition.update "2013-03-07"@en ; + cif-:_description.text """ + Volume of the crystal unit cell."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + With c as cell + + _cell.volume = c.vector_a * ( c.vector_b ^ c.vector_c )"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.object_id "volume"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_cubed"@en ; + rdfs:subClassOf :CELL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_cell.volume_su a owl:Class ; + :prefLabel "_cell.volume_su"@en ; + cif-:_alias.definition_id "['_cell_volume_su', '_cell.volume_esd']"@en ; + cif-:_definition.id "_cell.volume_su"@en ; + cif-:_definition.update "2014-06-08"@en ; + cif-:_description.text """ + Standard uncertainty of the volume of the crystal unit cell."""@en ; + cif-:_name.category_id "cell"@en ; + cif-:_name.linked_item_id "_cell.volume"@en ; + cif-:_name.object_id "volume_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_cubed"@en ; + rdfs:subClassOf :CELL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell_measurement.condition_id a owl:Class ; + :prefLabel "_cell_measurement.condition_id"@en ; + cif-:_definition.id "_cell_measurement.condition_id"@en ; + cif-:_definition.update "2023-02-01"@en ; + cif-:_description.text """ + A pointer to the diffraction conditions used for cell measurement, + where different to the diffraction conditions used for data + collection."""@en ; + cif-:_method.expression """ + _enumeration.default = _cell_measurement.diffrn_id"""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "cell_measurement"@en ; + cif-:_name.linked_item_id "_diffrn.id"@en ; + cif-:_name.object_id "condition_id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :CELL_MEASUREMENT, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_cell_measurement.diffrn_id a owl:Class ; + :prefLabel "_cell_measurement.diffrn_id"@en ; + cif-:_definition.id "_cell_measurement.diffrn_id"@en ; + cif-:_definition.update "2023-02-01"@en ; + cif-:_description.text """ + A pointer to the diffraction experiment to which the measured cell + has been applied."""@en ; + cif-:_name.category_id "cell_measurement"@en ; + cif-:_name.linked_item_id "_diffrn.id"@en ; + cif-:_name.object_id "diffrn_id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :CELL_MEASUREMENT, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_cell_measurement.pressure a owl:Class ; + :prefLabel "_cell_measurement.pressure"@en ; + cif-:_alias.definition_id "_cell_measurement_pressure"@en ; + cif-:_definition.id "_cell_measurement.pressure"@en ; + cif-:_definition.update "2022-05-25"@en ; + cif-:_definition_replaced.by "_diffrn.ambient_pressure"@en ; + cif-:_definition_replaced.id "1"@en ; + cif-:_description.text """ + **DEPRECATED** + + The pressure at which the unit-cell parameters were measured + (not the pressure used to synthesize the sample). + Replaced by '_diffrn.ambient_pressure'"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "cell_measurement"@en ; + cif-:_name.object_id "pressure"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kilopascals"@en ; + rdfs:subClassOf :CELL_MEASUREMENT, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_cell_measurement.pressure_su a owl:Class ; + :prefLabel "_cell_measurement.pressure_su"@en ; + cif-:_alias.definition_id "['_cell_measurement_pressure_su', '_cell_measurement.pressure_esd']"@en ; + cif-:_definition.id "_cell_measurement.pressure_su"@en ; + cif-:_definition.update "2022-05-22"@en ; + cif-:_definition_replaced.by "_diffrn.ambient_pressure_su"@en ; + cif-:_definition_replaced.id "1"@en ; + cif-:_description.text """ + ** DEPRECATED ** + + Standard uncertainty of the pressure at which + the unit-cell parameters were measured."""@en ; + cif-:_name.category_id "cell_measurement"@en ; + cif-:_name.linked_item_id "_cell_measurement.pressure"@en ; + cif-:_name.object_id "pressure_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "kilopascals"@en ; + rdfs:subClassOf :CELL_MEASUREMENT, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell_measurement.radiation a owl:Class ; + :prefLabel "_cell_measurement.radiation"@en ; + cif-:_alias.definition_id "_cell_measurement_radiation"@en ; + cif-:_definition.id "_cell_measurement.radiation"@en ; + cif-:_definition.update "2022-05-22"@en ; + cif-:_definition_replaced.by "."@en ; + cif-:_definition_replaced.id "1"@en ; + cif-:_description.text """ + ** DEPRECATED ** + + Description of the radiation used to measure the unit-cell data. + Items from the DIFFRN_RADIATION category should be used instead + of this item."""@en ; + cif-:_description_example.case "['neutron', 'X-ray tube', 'synchrotron']"@en ; + cif-:_name.category_id "cell_measurement"@en ; + cif-:_name.object_id "radiation"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CELL_MEASUREMENT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_cell_measurement.reflns_used a owl:Class ; + :prefLabel "_cell_measurement.reflns_used"@en ; + cif-:_alias.definition_id "_cell_measurement_reflns_used"@en ; + cif-:_definition.id "_cell_measurement.reflns_used"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Total number of reflections used to determine the unit cell. + The reflections may be specified as cell_measurement_refln items."""@en ; + cif-:_enumeration.range "3:"@en ; + cif-:_name.category_id "cell_measurement"@en ; + cif-:_name.object_id "reflns_used"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CELL_MEASUREMENT, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_cell_measurement.temperature a owl:Class ; + :prefLabel "_cell_measurement.temperature"@en ; + cif-:_alias.definition_id "['_cell_measurement_temperature', '_cell_measurement_temp', '_cell_measurement.temp']"@en ; + cif-:_definition.id "_cell_measurement.temperature"@en ; + cif-:_definition.update "2022-05-25"@en ; + cif-:_definition_replaced.by "_diffrn.ambient_temperature"@en ; + cif-:_definition_replaced.id "1"@en ; + cif-:_description.text """ + ** DEPRECATED ** + + The temperature at which the unit-cell parameters were measured + (not the temperature of synthesis). + _diffrn.ambient_temperature should be used instead of this item."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "cell_measurement"@en ; + cif-:_name.object_id "temperature"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :CELL_MEASUREMENT, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_cell_measurement.temperature_su a owl:Class ; + :prefLabel "_cell_measurement.temperature_su"@en ; + cif-:_alias.definition_id "['_cell_measurement_temp_su', '_cell_measurement.temp_esd']"@en ; + cif-:_definition.id "_cell_measurement.temperature_su"@en ; + cif-:_definition.update "2022-05-22"@en ; + cif-:_definition_replaced.by "_diffrn.ambient_temperature_su"@en ; + cif-:_definition_replaced.id "1"@en ; + cif-:_description.text """ + ** DEPRECATED ** + + Standard uncertainty of the temperature of at which + the unit-cell parameters were measured."""@en ; + cif-:_name.category_id "cell_measurement"@en ; + cif-:_name.linked_item_id "_cell_measurement.temperature"@en ; + cif-:_name.object_id "temperature_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :CELL_MEASUREMENT, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_cell_measurement.theta_max a owl:Class ; + :prefLabel "_cell_measurement.theta_max"@en ; + cif-:_alias.definition_id "_cell_measurement_theta_max"@en ; + cif-:_definition.id "_cell_measurement.theta_max"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Maximum θ scattering angle of reflections used to measure + the crystal unit cell."""@en ; + cif-:_enumeration.range "0.0:90.0"@en ; + cif-:_name.category_id "cell_measurement"@en ; + cif-:_name.object_id "theta_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL_MEASUREMENT, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_cell_measurement.theta_min a owl:Class ; + :prefLabel "_cell_measurement.theta_min"@en ; + cif-:_alias.definition_id "_cell_measurement_theta_min"@en ; + cif-:_definition.id "_cell_measurement.theta_min"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Minimum θ scattering angle of reflections used to measure + the crystal unit cell."""@en ; + cif-:_enumeration.range "0.0:90.0"@en ; + cif-:_name.category_id "cell_measurement"@en ; + cif-:_name.object_id "theta_min"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL_MEASUREMENT, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_cell_measurement.wavelength a owl:Class ; + :prefLabel "_cell_measurement.wavelength"@en ; + cif-:_alias.definition_id "_cell_measurement_wavelength"@en ; + cif-:_definition.id "_cell_measurement.wavelength"@en ; + cif-:_definition.update "2022-05-25"@en ; + cif-:_definition_replaced.by "_diffrn_radiation_wavelength.value"@en ; + cif-:_definition_replaced.id "1"@en ; + cif-:_description.text """ + ** DEPRECATED ** + + Wavelength of the radiation used to measure the unit cell. + Items from the DIFFRN_RADIATION_WAVELENGTH category should + be used instead of this item."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "cell_measurement"@en ; + cif-:_name.object_id "wavelength"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CELL_MEASUREMENT, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_cell_measurement_refln.hkl a owl:Class ; + :prefLabel "_cell_measurement_refln.hkl"@en ; + cif-:_definition.id "_cell_measurement_refln.hkl"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Miller indices of a reflection used to measure the unit cell."""@en ; + cif-:_method.expression """ + With c as cell_measurement_refln + + _cell_measurement_refln.hkl = [c.index_h, c.index_k, c.index_l]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "cell_measurement_refln"@en ; + cif-:_name.object_id "hkl"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CELL_MEASUREMENT_REFLN, + cif-:Derived, + cif-:Integer, + cif-:Matrix, + cif-:Number . + +:_cell_measurement_refln.index_h a owl:Class ; + :prefLabel "_cell_measurement_refln.index_h"@en ; + cif-:_alias.definition_id "_cell_measurement_refln_index_h"@en ; + cif-:_definition.id "_cell_measurement_refln.index_h"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "cell_measurement_refln"@en ; + cif-:_name.object_id "index_h"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CELL_MEASUREMENT_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_cell_measurement_refln.index_k a owl:Class ; + :prefLabel "_cell_measurement_refln.index_k"@en ; + cif-:_alias.definition_id "_cell_measurement_refln_index_k"@en ; + cif-:_definition.id "_cell_measurement_refln.index_k"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "cell_measurement_refln"@en ; + cif-:_name.object_id "index_k"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CELL_MEASUREMENT_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_cell_measurement_refln.index_l a owl:Class ; + :prefLabel "_cell_measurement_refln.index_l"@en ; + cif-:_alias.definition_id "_cell_measurement_refln_index_l"@en ; + cif-:_definition.id "_cell_measurement_refln.index_l"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "cell_measurement_refln"@en ; + cif-:_name.object_id "index_l"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CELL_MEASUREMENT_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_cell_measurement_refln.theta a owl:Class ; + :prefLabel "_cell_measurement_refln.theta"@en ; + cif-:_alias.definition_id "_cell_measurement_refln_theta"@en ; + cif-:_definition.id "_cell_measurement_refln.theta"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Theta angle of reflection used to measure the crystal unit cell."""@en ; + cif-:_enumeration.range "0.0:90.0"@en ; + cif-:_name.category_id "cell_measurement_refln"@en ; + cif-:_name.object_id "theta"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL_MEASUREMENT_REFLN, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_cell_measurement_refln.theta_su a owl:Class ; + :prefLabel "_cell_measurement_refln.theta_su"@en ; + cif-:_definition.id "_cell_measurement_refln.theta_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _cell_measurement_refln.theta."""@en ; + cif-:_name.category_id "cell_measurement_refln"@en ; + cif-:_name.linked_item_id "_cell_measurement_refln.theta"@en ; + cif-:_name.object_id "theta_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :CELL_MEASUREMENT_REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_chemical.absolute_configuration a owl:Class ; + :prefLabel "_chemical.absolute_configuration"@en ; + cif-:_alias.definition_id "_chemical_absolute_configuration"@en ; + cif-:_definition.id "_chemical.absolute_configuration"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Necessary conditions for this assignment are given by + Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. + https://doi.org/10.1107/S0108767399004262 + https://www.iucr.org/paper?sh0129 + Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. + https://doi.org/10.1107/S0021889800007184 + https://www.iucr.org/paper?ks0021"""@en ; + cif-:_enumeration_set.detail "[\"\\n 'reference molecule' Absolute configuration established by the\\n structure determination of a compound containing a chiral reference\\n molecule of known absolute configuration.\", \"\\n 'anomalous dispersion' Absolute configuration established by a-d\\n effects in diffraction measurements on the crystal.\", \"\\n 'rm + ad' Absolute configuration established by the structure\\n determination of a compound containing a chiral reference molecule of\\n known absolute configuration and confirmed by a-d effects in\\n diffraction measurements on the crystal.\", \"\\n 'synthetic' Absolute configuration has not been established by\\n anomalous-dispersion effects in diffraction measurements on the\\n crystal. The enantiomer has been assigned by reference to an\\n unchanging chiral centre in the synthetic procedure.\", \"\\n 'unknown' No firm chemical or a-d evidence for an assignment is\\n available. An arbitrary choice of enantiomer has been made.\", '\\n Inapplicable.']"@en ; + cif-:_enumeration_set.state "['rm', 'ad', 'rmad', 'syn', 'unk', '.']"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "absolute_configuration"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_chemical.compound_source a owl:Class ; + :prefLabel "_chemical.compound_source"@en ; + cif-:_alias.definition_id "_chemical_compound_source"@en ; + cif-:_definition.id "_chemical.compound_source"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Description of the source of the compound under study, or of the + parent molecule if a simple derivative is studied. This includes + the place of discovery for minerals or the actual source of a + natural product."""@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "compound_source"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_chemical.enantioexcess_bulk a owl:Class ; + :prefLabel "_chemical.enantioexcess_bulk"@en ; + cif-:_alias.definition_id "_chemical_enantioexcess_bulk"@en ; + cif-:_definition.id "_chemical.enantioexcess_bulk"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + The enantioexcess of the bulk material from which the crystals + were grown. A value of 0.0 indicates the racemate. A value of + 1.0 indicates that the compound is enantiomerically pure. + Enantioexcess is defined in the IUPAC Recommendations + (Moss et al., 1996). The composition of the crystal + and bulk must be the same. + Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. + Pure Appl. Chem., 68, 2193-2222. + https://doi.org/10.1351/pac199668122193 + https://iupac.qmul.ac.uk/stereo/"""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "enantioexcess_bulk"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_chemical.enantioexcess_bulk_su a owl:Class ; + :prefLabel "_chemical.enantioexcess_bulk_su"@en ; + cif-:_definition.id "_chemical.enantioexcess_bulk_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _chemical.enantioexcess_bulk."""@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.linked_item_id "_chemical.enantioexcess_bulk"@en ; + cif-:_name.object_id "enantioexcess_bulk_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_chemical.enantioexcess_bulk_technique a owl:Class ; + :prefLabel "_chemical.enantioexcess_bulk_technique"@en ; + cif-:_alias.definition_id "_chemical_enantioexcess_bulk_technique"@en ; + cif-:_definition.id "_chemical.enantioexcess_bulk_technique"@en ; + cif-:_definition.update "2013-01-18"@en ; + cif-:_description.text """ + Technique used to determine the enantioexcess of the bulk compound."""@en ; + cif-:_enumeration_set.detail "['\\n Enantioexcess determined by measurement of the specific rotation of\\n the optical activity of the bulk compound in solution.', '\\n Enantioexcess determined by measurement of the visible/near UV\\n circular dichroism spectrum of the bulk compound in solution.', '\\n Enantioexcess determined by enantioselective chromatography of the\\n bulk compound in solution.', '\\n Enantioexcess determined by a technique not in this list.']"@en ; + cif-:_enumeration_set.state "['OA', 'CD', 'EC', 'other']"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "enantioexcess_bulk_technique"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_chemical.enantioexcess_crystal a owl:Class ; + :prefLabel "_chemical.enantioexcess_crystal"@en ; + cif-:_alias.definition_id "_chemical_enantioexcess_crystal"@en ; + cif-:_definition.id "_chemical.enantioexcess_crystal"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + The enantioexcess of the crystal used for the diffraction + study. A value of 0.0 indicates the racemate. A value of + 1.0 indicates that the crystal is enantiomerically pure. + Enantioexcess is defined in the IUPAC Recommendations + (Moss et al., 1996). + Ref: Moss G. P. et al. (1996). Basic Terminology of Stereochemistry. + Pure Appl. Chem., 68, 2193-2222. + https://doi.org/10.1351/pac199668122193 + https://iupac.qmul.ac.uk/stereo/"""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "enantioexcess_crystal"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_chemical.enantioexcess_crystal_su a owl:Class ; + :prefLabel "_chemical.enantioexcess_crystal_su"@en ; + cif-:_definition.id "_chemical.enantioexcess_crystal_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _chemical.enantioexcess_crystal."""@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.linked_item_id "_chemical.enantioexcess_crystal"@en ; + cif-:_name.object_id "enantioexcess_crystal_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_chemical.enantioexcess_crystal_technique a owl:Class ; + :prefLabel "_chemical.enantioexcess_crystal_technique"@en ; + cif-:_alias.definition_id "_chemical_enantioexcess_crystal_technique"@en ; + cif-:_definition.id "_chemical.enantioexcess_crystal_technique"@en ; + cif-:_definition.update "2013-01-18"@en ; + cif-:_description.text """ + Technique used to determine the enantioexcess of the crystal."""@en ; + cif-:_enumeration_set.detail "['\\n Enantioexcess determined by measurement of the visible/near UV\\n circular dichroism spectrum of the crystal taken into solution.', '\\n Enantioexcess determined by enantioselective chromatography of the\\n crystal taken into solution.', '\\n Enantioexcess determined by a technique not in this list.']"@en ; + cif-:_enumeration_set.state "['CD', 'EC', 'other']"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "enantioexcess_crystal_technique"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_chemical.identifier_InChI a owl:Class ; + :prefLabel "_chemical.identifier_InChI"@en ; + cif-:_alias.definition_id "_chemical_identifier_InChI"@en ; + cif-:_definition.id "_chemical.identifier_InChI"@en ; + cif-:_definition.update "2023-09-12"@en ; + cif-:_description.text """ + The IUPAC International Chemical Identifier (InChI) is a + textual identifier for chemical substances, designed to provide + a standard and human-readable way to encode molecular information + and to facilitate the search for such information in databases + and on the web. + Ref: McNaught, A. (2006). Chem. Int. (IUPAC), 28 (6), 12-14. + https://doi.org/10.1515/ci.2006.28.6.12 + https://www.iupac.org/inchi/"""@en ; + cif-:_description_example.case "InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H"@en ; + cif-:_description_example.detail "naphthalene"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "identifier_InChI"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_chemical.identifier_InChI_key a owl:Class ; + :prefLabel "_chemical.identifier_InChI_key"@en ; + cif-:_alias.definition_id "_chemical_identifier_InChI_key"@en ; + cif-:_definition.id "_chemical.identifier_InChI_key"@en ; + cif-:_definition.update "2023-09-12"@en ; + cif-:_description.text """ + The InChIKey is a compact hashed version of the full InChI + (IUPAC International Chemical Identifier), designed to allow + for easy web searches of chemical compounds. See + https://www.iupac.org/inchi/"""@en ; + cif-:_description_example.case "OROGSEYTTFOCAN-DNJOTXNNSA-N"@en ; + cif-:_description_example.detail "codeine"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "identifier_InChI_key"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_chemical.identifier_InChI_version a owl:Class ; + :prefLabel "_chemical.identifier_InChI_version"@en ; + cif-:_alias.definition_id "_chemical_identifier_InChI_version"@en ; + cif-:_definition.id "_chemical.identifier_InChI_version"@en ; + cif-:_definition.update "2021-09-24"@en ; + cif-:_description.text """ + Version number of the InChI standard to which the associated + chemical identifier string applies."""@en ; + cif-:_description_example.case "1.03"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "identifier_InChI_version"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_chemical.melting_point a owl:Class ; + :prefLabel "_chemical.melting_point"@en ; + cif-:_alias.definition_id "_chemical_melting_point"@en ; + cif-:_definition.id "_chemical.melting_point"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + The temperature at which a crystalline solid changes to a liquid."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "melting_point"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_chemical.melting_point_gt a owl:Class ; + :prefLabel "_chemical.melting_point_gt"@en ; + cif-:_alias.definition_id "_chemical_melting_point_gt"@en ; + cif-:_definition.id "_chemical.melting_point_gt"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + A temperature above which the melting point lies. + _chemical.melting_point should be used in preference where possible."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "melting_point_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_chemical.melting_point_lt a owl:Class ; + :prefLabel "_chemical.melting_point_lt"@en ; + cif-:_alias.definition_id "_chemical_melting_point_lt"@en ; + cif-:_definition.id "_chemical.melting_point_lt"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + A temperature below which the melting point lies. + _chemical.melting_point should be used in preference where possible."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "melting_point_lt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_chemical.melting_point_su a owl:Class ; + :prefLabel "_chemical.melting_point_su"@en ; + cif-:_definition.id "_chemical.melting_point_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _chemical.melting_point."""@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.linked_item_id "_chemical.melting_point"@en ; + cif-:_name.object_id "melting_point_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_chemical.name_common a owl:Class ; + :prefLabel "_chemical.name_common"@en ; + cif-:_alias.definition_id "_chemical_name_common"@en ; + cif-:_definition.id "_chemical.name_common"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Trivial name by which the compound is commonly known."""@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "name_common"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Text . + +:_chemical.name_mineral a owl:Class ; + :prefLabel "_chemical.name_mineral"@en ; + cif-:_alias.definition_id "_chemical_name_mineral"@en ; + cif-:_definition.id "_chemical.name_mineral"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Mineral name accepted by the International Mineralogical Association. + Use only for natural minerals."""@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "name_mineral"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Text . + +:_chemical.name_structure_type a owl:Class ; + :prefLabel "_chemical.name_structure_type"@en ; + cif-:_alias.definition_id "_chemical_name_structure_type"@en ; + cif-:_definition.id "_chemical.name_structure_type"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Commonly used structure-type name. Usually only applied to + minerals or inorganic compounds."""@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "name_structure_type"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Text . + +:_chemical.name_systematic a owl:Class ; + :prefLabel "_chemical.name_systematic"@en ; + cif-:_alias.definition_id "_chemical_name_systematic"@en ; + cif-:_definition.id "_chemical.name_systematic"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + IUPAC or Chemical Abstracts full name of compound."""@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "name_systematic"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Text . + +:_chemical.optical_rotation a owl:Class ; + :prefLabel "_chemical.optical_rotation"@en ; + cif-:_alias.definition_id "_chemical_optical_rotation"@en ; + cif-:_definition.id "_chemical.optical_rotation"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + The optical rotation in solution of the compound is + specified in the following format: + + '[α]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' + + where: TEMP is the temperature of the measurement in degrees Celsius, + WAVE is an indication of the wavelength of the light + used for the measurement, + CONC is the concentration of the solution given as the + mass of the substance in g in 100 ml of solution, + SORT is the signed value (preceded by a + or a - sign) + of 100.α/(l.c), where α is the signed optical + rotation in degrees measured in a cell of length l in + dm and c is the value of CONC in g, and + SOLV is the chemical formula of the solvent."""@en ; + cif-:_description_example.case "[α]^25^~D~ = +108 (c = 3.42, CHCl~3~)"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "optical_rotation"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_chemical.properties_biological a owl:Class ; + :prefLabel "_chemical.properties_biological"@en ; + cif-:_alias.definition_id "_chemical_properties_biological"@en ; + cif-:_definition.id "_chemical.properties_biological"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + A description of the biological properties of the material."""@en ; + cif-:_description_example.case "['\\n diverse biological activities including use as a laxative\\n and strong antibacterial activity against S. aureus and weak\\n activity against cyclooxygenase-1 (COX-1)', '\\n antibiotic activity against Bacillus subtilis (ATCC 6051) but no\\n significant activity against Candida albicans (ATCC 14053),\\n Aspergillus flavus (NRRL 6541) & Fusarium verticillioides (NRRL 25457)', '\\n weakly potent lipoxygenase nonredox inhibitor', '\\n no influenza A virus sialidase inhibitory & plaque reduction activities', '\\n low toxicity against Drosophila melanogaster']"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "properties_biological"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_chemical.properties_physical a owl:Class ; + :prefLabel "_chemical.properties_physical"@en ; + cif-:_alias.definition_id "_chemical_properties_physical"@en ; + cif-:_definition.id "_chemical.properties_physical"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + A description of the physical properties of the material."""@en ; + cif-:_description_example.case "['air-sensitive', 'moisture-sensitive', 'hygroscopic', 'deliquescent', 'oxygen-sensitive', 'photo-sensitive', 'pyrophoric', 'semiconductor', 'ferromagnetic at low temperature', 'paramagnetic and thermochromic']"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "properties_physical"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_chemical.temperature_decomposition a owl:Class ; + :prefLabel "_chemical.temperature_decomposition"@en ; + cif-:_alias.definition_id "_chemical_temperature_decomposition"@en ; + cif-:_definition.id "_chemical.temperature_decomposition"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + The temperature at which a crystalline solid decomposes."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "temperature_decomposition"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_chemical.temperature_decomposition_gt a owl:Class ; + :prefLabel "_chemical.temperature_decomposition_gt"@en ; + cif-:_alias.definition_id "_chemical_temperature_decomposition_gt"@en ; + cif-:_definition.id "_chemical.temperature_decomposition_gt"@en ; + cif-:_definition.update "2021-11-09"@en ; + cif-:_description.text """ + The temperature above which a crystalline solid decomposes. + _chemical.temperature_decomposition should be used in preference."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "temperature_decomposition_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_chemical.temperature_decomposition_lt a owl:Class ; + :prefLabel "_chemical.temperature_decomposition_lt"@en ; + cif-:_alias.definition_id "_chemical_temperature_decomposition_lt"@en ; + cif-:_definition.id "_chemical.temperature_decomposition_lt"@en ; + cif-:_definition.update "2021-11-09"@en ; + cif-:_description.text """ + The temperature below which a crystalline solid decomposes. + _chemical.temperature_decomposition should be used in preference."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "temperature_decomposition_lt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_chemical.temperature_decomposition_su a owl:Class ; + :prefLabel "_chemical.temperature_decomposition_su"@en ; + cif-:_alias.definition_id "['_chemical_temperature_decomposition_su', '_chemical.temperature_decomposition_esd']"@en ; + cif-:_definition.id "_chemical.temperature_decomposition_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the temperature at which + a crystalline solid decomposes."""@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.linked_item_id "_chemical.temperature_decomposition"@en ; + cif-:_name.object_id "temperature_decomposition_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_chemical.temperature_sublimation a owl:Class ; + :prefLabel "_chemical.temperature_sublimation"@en ; + cif-:_alias.definition_id "_chemical_temperature_sublimation"@en ; + cif-:_definition.id "_chemical.temperature_sublimation"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + The temperature at which a crystalline solid sublimates."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "temperature_sublimation"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_chemical.temperature_sublimation_gt a owl:Class ; + :prefLabel "_chemical.temperature_sublimation_gt"@en ; + cif-:_alias.definition_id "_chemical_temperature_sublimation_gt"@en ; + cif-:_definition.id "_chemical.temperature_sublimation_gt"@en ; + cif-:_definition.update "2021-11-09"@en ; + cif-:_description.text """ + The temperature above which a crystalline solid sublimates. + _chemical.temperature_sublimation should be used in preference."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "temperature_sublimation_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_chemical.temperature_sublimation_lt a owl:Class ; + :prefLabel "_chemical.temperature_sublimation_lt"@en ; + cif-:_alias.definition_id "_chemical_temperature_sublimation_lt"@en ; + cif-:_definition.id "_chemical.temperature_sublimation_lt"@en ; + cif-:_definition.update "2021-11-09"@en ; + cif-:_description.text """ + The temperature below which a crystalline solid sublimates. + _chemical.temperature_sublimation should be used in preference."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.object_id "temperature_sublimation_lt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_chemical.temperature_sublimation_su a owl:Class ; + :prefLabel "_chemical.temperature_sublimation_su"@en ; + cif-:_alias.definition_id "['_chemical_temperature_sublimation_su', '_chemical.temperature_sublimation_esd']"@en ; + cif-:_definition.id "_chemical.temperature_sublimation_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the temperature at which + a crystalline solid sublimates."""@en ; + cif-:_name.category_id "chemical"@en ; + cif-:_name.linked_item_id "_chemical.temperature_sublimation"@en ; + cif-:_name.object_id "temperature_sublimation_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :CHEMICAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_chemical_conn_atom.NCA a owl:Class ; + :prefLabel "_chemical_conn_atom.NCA"@en ; + cif-:_alias.definition_id "_chemical_conn_atom_NCA"@en ; + cif-:_definition.id "_chemical_conn_atom.NCA"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Total number of connected atoms excluding terminal hydrogen atoms."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "chemical_conn_atom"@en ; + cif-:_name.object_id "NCA"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CHEMICAL_CONN_ATOM, + cif-:Derived, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_chemical_conn_atom.NH a owl:Class ; + :prefLabel "_chemical_conn_atom.NH"@en ; + cif-:_alias.definition_id "_chemical_conn_atom_NH"@en ; + cif-:_definition.id "_chemical_conn_atom.NH"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Total number of hydrogen atoms attached to this atom, + regardless of whether they are included in the refinement or + the atom_site list. This number will be the same as + _atom_site.attached_hydrogens only if none of the hydrogen + atoms appear in the atom_site list."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "chemical_conn_atom"@en ; + cif-:_name.object_id "NH"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CHEMICAL_CONN_ATOM, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_chemical_conn_atom.charge a owl:Class ; + :prefLabel "_chemical_conn_atom.charge"@en ; + cif-:_alias.definition_id "_chemical_conn_atom_charge"@en ; + cif-:_definition.id "_chemical_conn_atom.charge"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The net integer charge assigned to this atom. This is the + formal charge assignment normally found in chemical diagrams."""@en ; + cif-:_enumeration.range "-6:6"@en ; + cif-:_name.category_id "chemical_conn_atom"@en ; + cif-:_name.object_id "charge"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CHEMICAL_CONN_ATOM, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_chemical_conn_atom.display_x a owl:Class ; + :prefLabel "_chemical_conn_atom.display_x"@en ; + cif-:_alias.definition_id "_chemical_conn_atom_display_x"@en ; + cif-:_definition.id "_chemical_conn_atom.display_x"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Cartesian coordinate (x) of the atom site in a chemical diagram. The + coordinate origin is at the lower left corner, the x axis is horizontal."""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "chemical_conn_atom"@en ; + cif-:_name.object_id "display_x"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CHEMICAL_CONN_ATOM, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_chemical_conn_atom.display_y a owl:Class ; + :prefLabel "_chemical_conn_atom.display_y"@en ; + cif-:_alias.definition_id "_chemical_conn_atom_display_y"@en ; + cif-:_definition.id "_chemical_conn_atom.display_y"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Cartesian coordinate (y) of the atom site in a chemical diagram. The + coordinate origin is at the lower left corner, the y axis is vertical."""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "chemical_conn_atom"@en ; + cif-:_name.object_id "display_y"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CHEMICAL_CONN_ATOM, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_chemical_conn_atom.number a owl:Class ; + :prefLabel "_chemical_conn_atom.number"@en ; + cif-:_alias.definition_id "_chemical_conn_atom_number"@en ; + cif-:_definition.id "_chemical_conn_atom.number"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The chemical sequence number to be associated with this atom."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "chemical_conn_atom"@en ; + cif-:_name.object_id "number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CHEMICAL_CONN_ATOM, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_chemical_conn_atom.type_symbol a owl:Class ; + :prefLabel "_chemical_conn_atom.type_symbol"@en ; + cif-:_alias.definition_id "_chemical_conn_atom_type_symbol"@en ; + cif-:_definition.id "_chemical_conn_atom.type_symbol"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + A code identifying the atom type."""@en ; + cif-:_name.category_id "chemical_conn_atom"@en ; + cif-:_name.linked_item_id "_atom_type.symbol"@en ; + cif-:_name.object_id "type_symbol"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :CHEMICAL_CONN_ATOM, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_chemical_conn_bond.atom_1 a owl:Class ; + :prefLabel "_chemical_conn_bond.atom_1"@en ; + cif-:_alias.definition_id "['_chemical_conn_bond_atom_1', '_chem_comp_bond.atom_id_1']"@en ; + cif-:_definition.id "_chemical_conn_bond.atom_1"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Index id of first atom in a bond connecting two atom sites."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "chemical_conn_bond"@en ; + cif-:_name.linked_item_id "_chemical_conn_atom.number"@en ; + cif-:_name.object_id "atom_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CHEMICAL_CONN_BOND, + cif-:Integer, + cif-:Link, + cif-:Related, + cif-:Single . + +:_chemical_conn_bond.atom_2 a owl:Class ; + :prefLabel "_chemical_conn_bond.atom_2"@en ; + cif-:_alias.definition_id "['_chemical_conn_bond_atom_2', '_chem_comp_bond.atom_id_2']"@en ; + cif-:_definition.id "_chemical_conn_bond.atom_2"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Index id of second atom in a bond connecting two atom sites."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "chemical_conn_bond"@en ; + cif-:_name.linked_item_id "_chemical_conn_atom.number"@en ; + cif-:_name.object_id "atom_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CHEMICAL_CONN_BOND, + cif-:Integer, + cif-:Link, + cif-:Related, + cif-:Single . + +:_chemical_conn_bond.distance a owl:Class ; + :prefLabel "_chemical_conn_bond.distance"@en ; + cif-:_alias.definition_id "_chem_comp_bond.value_dist"@en ; + cif-:_definition.id "_chemical_conn_bond.distance"@en ; + cif-:_definition.update "2014-06-12"@en ; + cif-:_description.text """ + The value that should be taken as the target for the chemical + bond associated with the specified atoms, expressed as a + distance."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "chemical_conn_bond"@en ; + cif-:_name.object_id "distance"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :CHEMICAL_CONN_BOND, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_chemical_conn_bond.id a owl:Class ; + :prefLabel "_chemical_conn_bond.id"@en ; + cif-:_definition.id "_chemical_conn_bond.id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Unique identifier for the bond."""@en ; + cif-:_name.category_id "chemical_conn_bond"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :CHEMICAL_CONN_BOND, + cif-:Derived, + cif-:Key, + cif-:Single, + cif-:Word . + +:_chemical_conn_bond.type a owl:Class ; + :prefLabel "_chemical_conn_bond.type"@en ; + cif-:_alias.definition_id "['_chemical_conn_bond_type', '_chem_comp_bond.value_order']"@en ; + cif-:_definition.id "_chemical_conn_bond.type"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Code for the chemical bond type."""@en ; + cif-:_enumeration_set.detail "['Single bond.', 'Double bond.', 'Triple bond.', 'Quadruple bond.', 'Aromatic bond.', 'Polymeric bond.', 'Delocalized double bond.', 'Pi bond.']"@en ; + cif-:_enumeration_set.state "['sing', 'doub', 'trip', 'quad', 'arom', 'poly', 'delo', 'pi']"@en ; + cif-:_name.category_id "chemical_conn_bond"@en ; + cif-:_name.object_id "type"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL_CONN_BOND, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_chemical_formula.IUPAC a owl:Class ; + :prefLabel "_chemical_formula.IUPAC"@en ; + cif-:_alias.definition_id "_chemical_formula_IUPAC"@en ; + cif-:_definition.id "_chemical_formula.IUPAC"@en ; + cif-:_definition.update "2021-09-24"@en ; + cif-:_description.text """ + Formula expressed in conformance with IUPAC rules for inorganic + and metal-organic compounds where these conflict with the rules + for any other chemical_formula entries. Typically used for + formatting a formula in accordance with journal rules. This + should appear in the data block in addition to the most + appropriate of the other chemical_formula data names. + Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. + Oxford: Blackwell Scientific Publications."""@en ; + cif-:_description_example.case "[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H"@en ; + cif-:_name.category_id "chemical_formula"@en ; + cif-:_name.object_id "IUPAC"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL_FORMULA, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Text . + +:_chemical_formula.analytical a owl:Class ; + :prefLabel "_chemical_formula.analytical"@en ; + cif-:_alias.definition_id "_chemical_formula_analytical"@en ; + cif-:_definition.id "_chemical_formula.analytical"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Formula determined by standard chemical analysis including trace + elements. Parentheses are used only for standard uncertainties (su's)."""@en ; + cif-:_description_example.case "Fe2.45(2) Ni1.60(3) S4"@en ; + cif-:_name.category_id "chemical_formula"@en ; + cif-:_name.object_id "analytical"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL_FORMULA, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Text . + +:_chemical_formula.moiety a owl:Class ; + :prefLabel "_chemical_formula.moiety"@en ; + cif-:_alias.definition_id "_chemical_formula_moiety"@en ; + cif-:_definition.id "_chemical_formula.moiety"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Formula with each discrete bonded residue or ion shown as a + separate moiety. See above CHEMICAL_FORMULA for rules + for writing chemical formulae. In addition to the general + formulae requirements, the following rules apply: + 1. Moieties are separated by commas ','. + 2. The order of elements within a moiety follows general rule + 5 in CHEMICAL_FORMULA. + 3. Parentheses are not used within moieties but may surround + a moiety. Parentheses may not be nested. + 4. Charges should be placed at the end of the moiety. The + Singlege '+' or '-' may be preceded by a numerical multiplier + and should be separated from the last (element symbol + + count) by a space. Pre- or post-multipliers may be used for + individual moieties."""@en ; + cif-:_description_example.case "['C7 H4 Cl Hg N O3 S', 'C12 H17 N4 O S 1+, C6 H2 N3 O7 1-', 'C12 H16 N2 O6, 5(H2 O1)', '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)']"@en ; + cif-:_name.category_id "chemical_formula"@en ; + cif-:_name.object_id "moiety"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL_FORMULA, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Text . + +:_chemical_formula.structural a owl:Class ; + :prefLabel "_chemical_formula.structural"@en ; + cif-:_alias.definition_id "_chemical_formula_structural"@en ; + cif-:_definition.id "_chemical_formula.structural"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + This formula should correspond to the structure as reported, i.e. + trace elements not included in atom type and atom site lists should + not be included. See category description for the rules for writing + chemical formulae for inorganics, organometallics, metal complexes + etc., in which bonded groups are preserved as discrete entities + within parentheses, with post-multipliers as required. The order of + the elements should give as much information as possible about the + chemical structure. Parentheses may be used and nested as required. + This formula should correspond to the structure as actually reported, + i.e. trace elements not included in atom-type and atom-site lists + should not be included (see also _chemical_formula.analytical)."""@en ; + cif-:_description_example.case "['(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2', 'Ca ((Cl O3)2 O)2 (H2 O)6']"@en ; + cif-:_name.category_id "chemical_formula"@en ; + cif-:_name.object_id "structural"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL_FORMULA, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Text . + +:_chemical_formula.sum a owl:Class ; + :prefLabel "_chemical_formula.sum"@en ; + cif-:_alias.definition_id "_chemical_formula_sum"@en ; + cif-:_definition.id "_chemical_formula.sum"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Chemical formulae in which all discrete bonded residues and ions are + summed over the constituent elements, following the ordering given + in rule 5 of the CATEGORY description. Parentheses normally not used."""@en ; + cif-:_description_example.case "C18 H19 N7 O8 S"@en ; + cif-:_name.category_id "chemical_formula"@en ; + cif-:_name.object_id "sum"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CHEMICAL_FORMULA, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Text . + +:_chemical_formula.weight a owl:Class ; + :prefLabel "_chemical_formula.weight"@en ; + cif-:_alias.definition_id "_chemical_formula_weight"@en ; + cif-:_definition.id "_chemical_formula.weight"@en ; + cif-:_definition.update "2021-09-24"@en ; + cif-:_description.text """ + Mass corresponding to the formulae _chemical_formula.structural, + *_IUPAC, *_moiety or *_sum and, together with the Z value and cell + parameters yield the density given as _exptl_crystal.density_diffrn."""@en ; + cif-:_enumeration.range "1.0:"@en ; + cif-:_name.category_id "chemical_formula"@en ; + cif-:_name.object_id "weight"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "dalton"@en ; + rdfs:subClassOf :CHEMICAL_FORMULA, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_chemical_formula.weight_meas a owl:Class ; + :prefLabel "_chemical_formula.weight_meas"@en ; + cif-:_alias.definition_id "_chemical_formula_weight_meas"@en ; + cif-:_definition.id "_chemical_formula.weight_meas"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Formula mass measured by a non-diffraction experiment."""@en ; + cif-:_enumeration.range "1.0:"@en ; + cif-:_name.category_id "chemical_formula"@en ; + cif-:_name.object_id "weight_meas"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "dalton"@en ; + rdfs:subClassOf :CHEMICAL_FORMULA, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_chemical_formula.weight_meas_su a owl:Class ; + :prefLabel "_chemical_formula.weight_meas_su"@en ; + cif-:_definition.id "_chemical_formula.weight_meas_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _chemical_formula.weight_meas."""@en ; + cif-:_name.category_id "chemical_formula"@en ; + cif-:_name.linked_item_id "_chemical_formula.weight_meas"@en ; + cif-:_name.object_id "weight_meas_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "dalton"@en ; + rdfs:subClassOf :CHEMICAL_FORMULA, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_citation.DOI a owl:Class ; + :prefLabel "_citation.DOI"@en ; + cif-:_alias.definition_id "_citation_DOI"@en ; + cif-:_definition.id "_citation.DOI"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + The Digital Object Identifier (DOI) of the cited work. + + A DOI is a unique character string identifying any + object of intellectual property. It provides a + persistent identifier for an object on a digital network + and permits the association of related current data in a + structured extensible way. A DOI is an implementation + of the Internet concepts of Uniform Resource Name and + Universal Resource Locator managed according to the + specifications of the International DOI Foundation + (see https://www.doi.org/)."""@en ; + cif-:_description_example.case "10.5517/CC6V9DQ"@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "DOI"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.URL a owl:Class ; + :prefLabel "_citation.URL"@en ; + cif-:_definition.id "_citation.URL"@en ; + cif-:_definition.update "2023-01-26"@en ; + cif-:_description.text """ + The Uniform Resource Locator (URL) of the cited work. + + The _citation.DOI data item should be used in preference to this item when + possible."""@en ; + cif-:_description_example.case "https://arxiv.org/abs/1203.5146v4"@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "URL"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Uri"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Uri . + +:_citation.abstract a owl:Class ; + :prefLabel "_citation.abstract"@en ; + cif-:_alias.definition_id "_citation_abstract"@en ; + cif-:_definition.id "_citation.abstract"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Abstract for the citation. This is used most when the + citation is extracted from a bibliographic database that + contains full text or abstract information."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "abstract"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.abstract_id_CAS a owl:Class ; + :prefLabel "_citation.abstract_id_CAS"@en ; + cif-:_alias.definition_id "_citation_abstract_id_CAS"@en ; + cif-:_definition.id "_citation.abstract_id_CAS"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Chemical Abstracts Service (CAS) abstract identifier."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "abstract_id_CAS"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.book_id_ISBN a owl:Class ; + :prefLabel "_citation.book_id_ISBN"@en ; + cif-:_alias.definition_id "_citation_book_id_ISBN"@en ; + cif-:_definition.id "_citation.book_id_ISBN"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + International Standard Book Number (ISBN) for book chapter cited."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "book_id_ISBN"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Code, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_citation.book_publisher a owl:Class ; + :prefLabel "_citation.book_publisher"@en ; + cif-:_alias.definition_id "_citation_book_publisher"@en ; + cif-:_definition.id "_citation.book_publisher"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Publisher of the citation; relevant for book chapters."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "book_publisher"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.book_publisher_city a owl:Class ; + :prefLabel "_citation.book_publisher_city"@en ; + cif-:_alias.definition_id "_citation_book_publisher_city"@en ; + cif-:_definition.id "_citation.book_publisher_city"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Location of publisher of the citation; relevant for book chapters."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "book_publisher_city"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.book_title a owl:Class ; + :prefLabel "_citation.book_title"@en ; + cif-:_alias.definition_id "_citation_book_title"@en ; + cif-:_definition.id "_citation.book_title"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Title of the book in which the citation appeared."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "book_title"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.coordinate_linkage a owl:Class ; + :prefLabel "_citation.coordinate_linkage"@en ; + cif-:_alias.definition_id "_citation_coordinate_linkage"@en ; + cif-:_definition.id "_citation.coordinate_linkage"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Code specifies whether this citation is concerned with precisely + the set of coordinates given in the data block. If, for instance, + the publication described the same structure, but the coordinates + had undergone further refinement prior to creation of the data + block, the value of this data item would be 'no'."""@en ; + cif-:_enumeration_set.detail "['Citation unrelated to current coordinates.', 'Abbreviation for \"no\".', 'Citation related to current coordinates.', 'Abbreviation for \"yes\".']"@en ; + cif-:_enumeration_set.state "['no', 'n', 'yes', 'y']"@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "coordinate_linkage"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CITATION, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_citation.country a owl:Class ; + :prefLabel "_citation.country"@en ; + cif-:_alias.definition_id "_citation_country"@en ; + cif-:_definition.id "_citation.country"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Country of publication; for journal articles and book chapters."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "country"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.database_id_CSD a owl:Class ; + :prefLabel "_citation.database_id_CSD"@en ; + cif-:_alias.definition_id "_citation_database_id_CSD"@en ; + cif-:_definition.id "_citation.database_id_CSD"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Identifier ('refcode') of the database record in the Cambridge + Structural Database containing details of the cited structure."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "database_id_CSD"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Word . + +:_citation.database_id_Medline a owl:Class ; + :prefLabel "_citation.database_id_Medline"@en ; + cif-:_alias.definition_id "_citation_database_id_Medline"@en ; + cif-:_definition.id "_citation.database_id_Medline"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + MEDLINE accession number categorizing a bibliographic entry."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "database_id_Medline"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Code, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_citation.id a owl:Class ; + :prefLabel "_citation.id"@en ; + cif-:_alias.definition_id "_citation_id"@en ; + cif-:_definition.id "_citation.id"@en ; + cif-:_definition.update "2023-04-04"@en ; + cif-:_description.text """ + Unique identifier to the CITATION list. A value of 'primary' + should be used to indicate the citation that the author(s) + consider to be the most pertinent to the contents of the data + block. Note that this item need not be a number; it can be + any unique identifier."""@en ; + cif-:_description_example.case "['primary', '1', '2', '3']"@en ; + cif-:_method.expression """ + if (len(citation) == 1) { + _enumeration.default = "primary" + } else { + _enumeration.default = missing + }"""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :CITATION, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_citation.journal_abbrev a owl:Class ; + :prefLabel "_citation.journal_abbrev"@en ; + cif-:_alias.definition_id "_citation_journal_abbrev"@en ; + cif-:_definition.id "_citation.journal_abbrev"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Abbreviated name of the journal cited as given in the Chemical + Abstracts Service Source Index."""@en ; + cif-:_description_example.case "J. Mol. Biol."@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "journal_abbrev"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.journal_full a owl:Class ; + :prefLabel "_citation.journal_full"@en ; + cif-:_alias.definition_id "_citation_journal_full"@en ; + cif-:_definition.id "_citation.journal_full"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Full name of the journal cited; relevant for journal articles."""@en ; + cif-:_description_example.case "Journal of Molecular Biology"@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "journal_full"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.journal_id_ASTM a owl:Class ; + :prefLabel "_citation.journal_id_ASTM"@en ; + cif-:_alias.definition_id "_citation_journal_id_ASTM"@en ; + cif-:_definition.id "_citation.journal_id_ASTM"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + American Society for the Testing of Materials (ASTM) code assigned + to the journal cited (also referred to as the CODEN designator of + the Chemical Abstracts Service); relevant for journal articles."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "journal_id_ASTM"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Code, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_citation.journal_id_CSD a owl:Class ; + :prefLabel "_citation.journal_id_CSD"@en ; + cif-:_alias.definition_id "_citation_journal_id_CSD"@en ; + cif-:_definition.id "_citation.journal_id_CSD"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + The Cambridge Structural Database (CSD) code assigned to the + journal cited; relevant for journal articles. This is also the + system used at the Protein Data Bank (PDB)."""@en ; + cif-:_description_example.case "0070"@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "journal_id_CSD"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Code, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_citation.journal_id_ISSN a owl:Class ; + :prefLabel "_citation.journal_id_ISSN"@en ; + cif-:_alias.definition_id "_citation_journal_id_ISSN"@en ; + cif-:_definition.id "_citation.journal_id_ISSN"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + The International Standard Serial Number (ISSN) code assigned to + the journal cited. Relevant for journal articles."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "journal_id_ISSN"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Code, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_citation.journal_issue a owl:Class ; + :prefLabel "_citation.journal_issue"@en ; + cif-:_alias.definition_id "_citation_journal_issue"@en ; + cif-:_definition.id "_citation.journal_issue"@en ; + cif-:_definition.update "2021-11-12"@en ; + cif-:_description.text """ + Issue identifier of the journal cited; relevant for articles."""@en ; + cif-:_description_example.case "['2', 'Special Issue']"@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "journal_issue"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.journal_volume a owl:Class ; + :prefLabel "_citation.journal_volume"@en ; + cif-:_alias.definition_id "_citation_journal_volume"@en ; + cif-:_definition.id "_citation.journal_volume"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Volume number of the journal cited; relevant for articles."""@en ; + cif-:_description_example.case "174"@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "journal_volume"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CITATION, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_citation.language a owl:Class ; + :prefLabel "_citation.language"@en ; + cif-:_alias.definition_id "_citation_language"@en ; + cif-:_definition.id "_citation.language"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Language in which the citation appears."""@en ; + cif-:_description_example.case "German"@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "language"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.page_first a owl:Class ; + :prefLabel "_citation.page_first"@en ; + cif-:_alias.definition_id "_citation_page_first"@en ; + cif-:_definition.id "_citation.page_first"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + First page of citation; relevant for articles and book chapters."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "page_first"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.page_last a owl:Class ; + :prefLabel "_citation.page_last"@en ; + cif-:_alias.definition_id "_citation_page_last"@en ; + cif-:_definition.id "_citation.page_last"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Last page of citation; relevant for articles and book chapters."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "page_last"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.publisher a owl:Class ; + :prefLabel "_citation.publisher"@en ; + cif-:_alias.definition_id "_citation_publisher"@en ; + cif-:_definition.id "_citation.publisher"@en ; + cif-:_definition.update "2017-09-23"@en ; + cif-:_description.text """ + The name of the publisher of the cited work. This should be used + for citations of journal articles or datasets (in the latter case + the publisher could be a curated database). For books or book chapters + use _citation.book_publisher."""@en ; + cif-:_description_example.case "Cambridge Crystallographic Data Centre"@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "publisher"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.special_details a owl:Class ; + :prefLabel "_citation.special_details"@en ; + cif-:_alias.definition_id "['_citation_special_details', '_citation.details']"@en ; + cif-:_definition.id "_citation.special_details"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Special aspects of the relationship of the data block contents + to the literature item cited."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "special_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.title a owl:Class ; + :prefLabel "_citation.title"@en ; + cif-:_alias.definition_id "_citation_title"@en ; + cif-:_definition.id "_citation.title"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Title of citation; relevant for articles and book chapters."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "title"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation.year a owl:Class ; + :prefLabel "_citation.year"@en ; + cif-:_alias.definition_id "_citation_year"@en ; + cif-:_definition.id "_citation.year"@en ; + cif-:_definition.update "2021-11-14"@en ; + cif-:_description.text """ + Year of citation; relevant for articles and book chapters."""@en ; + cif-:_name.category_id "citation"@en ; + cif-:_name.object_id "year"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CITATION, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_citation_author.citation_id a owl:Class ; + :prefLabel "_citation_author.citation_id"@en ; + cif-:_alias.definition_id "_citation_author_citation_id"@en ; + cif-:_definition.id "_citation_author.citation_id"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code identifier in the CITATION data list. The value of must match + an identifier specified in the CITATION list."""@en ; + cif-:_name.category_id "citation_author"@en ; + cif-:_name.linked_item_id "_citation.id"@en ; + cif-:_name.object_id "citation_id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :CITATION_AUTHOR, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_citation_author.name a owl:Class ; + :prefLabel "_citation_author.name"@en ; + cif-:_alias.definition_id "_citation_author_name"@en ; + cif-:_definition.id "_citation_author.name"@en ; + cif-:_definition.update "2023-01-10"@en ; + cif-:_description.text """ + Name of citation author; relevant for articles and book chapters. + The family name(s), followed by a comma and including any + dynastic components, precedes the first name(s) or initial(s). + For authors with only one name, provide the full name without + abbreviation."""@en ; + cif-:_description_example.case "['Bleary, Percival R.', \"O'Neil, F.K.\", 'Van den Bossche, G.', 'Yang, D.-L.', 'Simonov, Yu.A', 'Müller, H.A.', 'Ross II, C.R.', 'Chandra']"@en ; + cif-:_name.category_id "citation_author"@en ; + cif-:_name.object_id "name"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION_AUTHOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation_author.ordinal a owl:Class ; + :prefLabel "_citation_author.ordinal"@en ; + cif-:_alias.definition_id "_citation_author_ordinal"@en ; + cif-:_definition.id "_citation_author.ordinal"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Ordinal code specifies the order of the author's name in the list + of authors of the citation."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "citation_author"@en ; + cif-:_name.object_id "ordinal"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CITATION_AUTHOR, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_citation_editor.citation_id a owl:Class ; + :prefLabel "_citation_editor.citation_id"@en ; + cif-:_alias.definition_id "_citation_editor_citation_id"@en ; + cif-:_definition.id "_citation_editor.citation_id"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code identifier in the CITATION list. The value must match an + identifier specified by _citation.id in the CITATION list."""@en ; + cif-:_name.category_id "citation_editor"@en ; + cif-:_name.linked_item_id "_citation.id"@en ; + cif-:_name.object_id "citation_id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :CITATION_EDITOR, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_citation_editor.name a owl:Class ; + :prefLabel "_citation_editor.name"@en ; + cif-:_alias.definition_id "['_citation_editor', '_citation_editor_name']"@en ; + cif-:_definition.id "_citation_editor.name"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Name of citation editor; relevant for book chapters. + The family name(s), followed by a comma and including any + dynastic components, precedes the first name(s) or initial(s)."""@en ; + cif-:_description_example.case "['Bleary, Percival R.', \"O'Neil, F.K.\", 'Van den Bossche, G.', 'Yang, D.-L.', 'Simonov, Yu.A', 'Müller, H.A.', 'Ross II, C.R.']"@en ; + cif-:_name.category_id "citation_editor"@en ; + cif-:_name.object_id "name"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :CITATION_EDITOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_citation_editor.ordinal a owl:Class ; + :prefLabel "_citation_editor.ordinal"@en ; + cif-:_alias.definition_id "_citation_editor_ordinal"@en ; + cif-:_definition.id "_citation_editor.ordinal"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + This data item defines the order of the editor's name in the + list of editors of a citation."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "citation_editor"@en ; + cif-:_name.object_id "ordinal"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :CITATION_EDITOR, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_computing.cell_refinement a owl:Class ; + :prefLabel "_computing.cell_refinement"@en ; + cif-:_alias.definition_id "_computing_cell_refinement"@en ; + cif-:_definition.id "_computing.cell_refinement"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + Brief description of software used for cell refinement."""@en ; + cif-:_description_example.case "CAD-4 (Enraf-Nonius, 1989)"@en ; + cif-:_name.category_id "computing"@en ; + cif-:_name.object_id "cell_refinement"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :COMPUTING, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_computing.diffrn_collection a owl:Class ; + :prefLabel "_computing.diffrn_collection"@en ; + cif-:_alias.definition_id "['_computing_data_collection', '_computing.data_collection']"@en ; + cif-:_definition.id "_computing.diffrn_collection"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Description of software used to measure diffraction data."""@en ; + cif-:_description_example.case "CAD-4 (Enraf-Nonius, 1989)"@en ; + cif-:_name.category_id "computing"@en ; + cif-:_name.object_id "diffrn_collection"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :COMPUTING, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_computing.diffrn_reduction a owl:Class ; + :prefLabel "_computing.diffrn_reduction"@en ; + cif-:_alias.definition_id "['_computing_data_reduction', '_computing.data_reduction']"@en ; + cif-:_definition.id "_computing.diffrn_reduction"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Description of software used to convert diffraction data + to measured structure factors."""@en ; + cif-:_description_example.case "DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)"@en ; + cif-:_name.category_id "computing"@en ; + cif-:_name.object_id "diffrn_reduction"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :COMPUTING, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_computing.molecular_graphics a owl:Class ; + :prefLabel "_computing.molecular_graphics"@en ; + cif-:_alias.definition_id "_computing_molecular_graphics"@en ; + cif-:_definition.id "_computing.molecular_graphics"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + Brief description of software used for molecular graphics."""@en ; + cif-:_name.category_id "computing"@en ; + cif-:_name.object_id "molecular_graphics"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :COMPUTING, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_computing.publication_material a owl:Class ; + :prefLabel "_computing.publication_material"@en ; + cif-:_alias.definition_id "_computing_publication_material"@en ; + cif-:_definition.id "_computing.publication_material"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + Brief description of software used for publication material."""@en ; + cif-:_name.category_id "computing"@en ; + cif-:_name.object_id "publication_material"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :COMPUTING, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_computing.structure_refinement a owl:Class ; + :prefLabel "_computing.structure_refinement"@en ; + cif-:_alias.definition_id "_computing_structure_refinement"@en ; + cif-:_definition.id "_computing.structure_refinement"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + Brief description of software used for structure refinement."""@en ; + cif-:_description_example.case "SHELXL93 (Sheldrick, 1993)"@en ; + cif-:_name.category_id "computing"@en ; + cif-:_name.object_id "structure_refinement"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :COMPUTING, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_computing.structure_solution a owl:Class ; + :prefLabel "_computing.structure_solution"@en ; + cif-:_alias.definition_id "_computing_structure_solution"@en ; + cif-:_definition.id "_computing.structure_solution"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + Brief description of software used for structure solution."""@en ; + cif-:_description_example.case "SHELXS86 (Sheldrick, 1990)"@en ; + cif-:_name.category_id "computing"@en ; + cif-:_name.object_id "structure_solution"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :COMPUTING, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_database.CSD_history a owl:Class ; + :prefLabel "_database.CSD_history"@en ; + cif-:_alias.definition_id "_database_CSD_history"@en ; + cif-:_definition.id "_database.CSD_history"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + The history of changes made by the Cambridge Crystallographic Data + Centre and incorporated into the Cambridge Structural Database (CSD)."""@en ; + cif-:_name.category_id "database"@en ; + cif-:_name.object_id "CSD_history"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DATABASE, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_database.dataset_DOI a owl:Class ; + :prefLabel "_database.dataset_DOI"@en ; + cif-:_alias.definition_id "_database_dataset_DOI"@en ; + cif-:_definition.id "_database.dataset_DOI"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + The digital object identifier (DOI) registered to identify + a data set publication associated with the structure + described in the current data block. This should be used + for a dataset obtained from a curated database such as + CSD or PDB. + + A DOI is a unique character string identifying any + object of intellectual property. It provides a + persistent identifier for an object on a digital network + and permits the association of related current data in a + structured extensible way. A DOI is an implementation + of the Internet concepts of Uniform Resource Name and + Universal Resource Locator managed according to the + specifications of the International DOI Foundation + (see https://www.doi.org/)."""@en ; + cif-:_description_example.case "10.2210/pdb4hhb/pdb"@en ; + cif-:_name.category_id "database"@en ; + cif-:_name.object_id "dataset_DOI"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DATABASE, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_database.journal_ASTM a owl:Class ; + :prefLabel "_database.journal_ASTM"@en ; + cif-:_alias.definition_id "_database_journal_ASTM"@en ; + cif-:_definition.id "_database.journal_ASTM"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + ASTM CODEN designator for a journal as given in the Chemical + Source List maintained by the Chemical Abstracts Service."""@en ; + cif-:_name.category_id "database"@en ; + cif-:_name.object_id "journal_ASTM"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DATABASE, + cif-:Code, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_database.journal_CSD a owl:Class ; + :prefLabel "_database.journal_CSD"@en ; + cif-:_alias.definition_id "_database_journal_CSD"@en ; + cif-:_definition.id "_database.journal_CSD"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + The journal code used in the Cambridge Structural Database."""@en ; + cif-:_name.category_id "database"@en ; + cif-:_name.object_id "journal_CSD"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DATABASE, + cif-:Code, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_database_code.CAS a owl:Class ; + :prefLabel "_database_code.CAS"@en ; + cif-:_alias.definition_id "['_database_code_CAS', '_database.code_CAS']"@en ; + cif-:_definition.id "_database_code.CAS"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Code assigned by the Chemical Abstracts Service."""@en ; + cif-:_name.category_id "database_code"@en ; + cif-:_name.object_id "CAS"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DATABASE_CODE, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_database_code.COD a owl:Class ; + :prefLabel "_database_code.COD"@en ; + cif-:_alias.definition_id "['_database_code_COD', '_database.code_COD']"@en ; + cif-:_definition.id "_database_code.COD"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Code assigned by the Crystallography Open Database (COD)."""@en ; + cif-:_name.category_id "database_code"@en ; + cif-:_name.object_id "COD"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DATABASE_CODE, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_database_code.CSD a owl:Class ; + :prefLabel "_database_code.CSD"@en ; + cif-:_alias.definition_id "['_database_code_CSD', '_database.code_CSD']"@en ; + cif-:_definition.id "_database_code.CSD"@en ; + cif-:_definition.update "2021-11-04"@en ; + cif-:_description.text """ + Code assigned by the Cambridge Structural Database."""@en ; + cif-:_name.category_id "database_code"@en ; + cif-:_name.object_id "CSD"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DATABASE_CODE, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_database_code.ICSD a owl:Class ; + :prefLabel "_database_code.ICSD"@en ; + cif-:_alias.definition_id "['_database_code_ICSD', '_database.code_ICSD']"@en ; + cif-:_definition.id "_database_code.ICSD"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Code assigned by the Inorganic Crystal Structure Database."""@en ; + cif-:_name.category_id "database_code"@en ; + cif-:_name.object_id "ICSD"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DATABASE_CODE, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_database_code.MDF a owl:Class ; + :prefLabel "_database_code.MDF"@en ; + cif-:_alias.definition_id "['_database_code_MDF', '_database.code_MDF']"@en ; + cif-:_definition.id "_database_code.MDF"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Code assigned in the Metals Data File."""@en ; + cif-:_name.category_id "database_code"@en ; + cif-:_name.object_id "MDF"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DATABASE_CODE, + cif-:Code, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_database_code.NBS a owl:Class ; + :prefLabel "_database_code.NBS"@en ; + cif-:_alias.definition_id "['_database_code_NBS', '_database.code_NBS']"@en ; + cif-:_definition.id "_database_code.NBS"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Code assigned by the NBS (NIST) Crystal Data Database."""@en ; + cif-:_name.category_id "database_code"@en ; + cif-:_name.object_id "NBS"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DATABASE_CODE, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_database_code.PDB a owl:Class ; + :prefLabel "_database_code.PDB"@en ; + cif-:_alias.definition_id "['_database_code_PDB', '_database.code_PDB']"@en ; + cif-:_definition.id "_database_code.PDB"@en ; + cif-:_definition.update "2021-11-04"@en ; + cif-:_description.text """ + Code assigned by the Protein Data Bank."""@en ; + cif-:_name.category_id "database_code"@en ; + cif-:_name.object_id "PDB"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DATABASE_CODE, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_database_code.PDF a owl:Class ; + :prefLabel "_database_code.PDF"@en ; + cif-:_alias.definition_id "['_database_code_PDF', '_database.code_PDF']"@en ; + cif-:_definition.id "_database_code.PDF"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Code assigned in the Powder Diffraction File."""@en ; + cif-:_name.category_id "database_code"@en ; + cif-:_name.object_id "PDF"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DATABASE_CODE, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_database_code.depnum_CCDC_archive a owl:Class ; + :prefLabel "_database_code.depnum_CCDC_archive"@en ; + cif-:_alias.definition_id "['_database_code_depnum_CCDC_archive', '_database.code_depnum_CCDC_archive']"@en ; + cif-:_definition.id "_database_code.depnum_CCDC_archive"@en ; + cif-:_definition.update "2021-09-24"@en ; + cif-:_description.text """ + Deposition numbers assigned by the Cambridge Crystallographic + Data Centre (CCDC) to files containing structural information + archived by the CCDC."""@en ; + cif-:_name.category_id "database_code"@en ; + cif-:_name.object_id "depnum_CCDC_archive"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DATABASE_CODE, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_database_code.depnum_CCDC_fiz a owl:Class ; + :prefLabel "_database_code.depnum_CCDC_fiz"@en ; + cif-:_alias.definition_id "['_database_code_depnum_CCDC_fiz', '_database.code_depnum_CCDC_fiz']"@en ; + cif-:_definition.id "_database_code.depnum_CCDC_fiz"@en ; + cif-:_definition.update "2021-09-24"@en ; + cif-:_description.text """ + Deposition numbers assigned by the Fachinformationszentrum + Karlsruhe (FIZ) to files containing structural information + archived by the Cambridge Crystallographic Data Centre (CCDC)."""@en ; + cif-:_name.category_id "database_code"@en ; + cif-:_name.object_id "depnum_CCDC_fiz"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DATABASE_CODE, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_database_code.depnum_CCDC_journal a owl:Class ; + :prefLabel "_database_code.depnum_CCDC_journal"@en ; + cif-:_alias.definition_id "['_database_code_depnum_CCDC_journal', '_database.code_depnum_CCDC_journal']"@en ; + cif-:_definition.id "_database_code.depnum_CCDC_journal"@en ; + cif-:_definition.update "2021-09-24"@en ; + cif-:_description.text """ + Deposition numbers assigned by various journals to files + containing structural information archived by the Cambridge + Crystallographic Data Centre (CCDC)."""@en ; + cif-:_name.category_id "database_code"@en ; + cif-:_name.object_id "depnum_CCDC_journal"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DATABASE_CODE, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_database_related.database_id a owl:Class ; + :prefLabel "_database_related.database_id"@en ; + cif-:_definition.id "_database_related.database_id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + An identifier for the database that contains the related dataset."""@en ; + cif-:_enumeration_set.detail "['Chemical Abstracts', 'Crystallography Open Database', 'Cambridge Structural Database', 'Inorganic Crystal Structure Database', 'Metals Data File', 'Nucleic Acid Database', 'Protein Data Bank', 'Powder Diffraction File (JCPDS/ICDD)', 'Research Collaboratory for Structural Bioinformatics', 'European Bioinformatics Institute']"@en ; + cif-:_enumeration_set.state "['CAS', 'COD', 'CSD', 'ICSD', 'MDF', 'NDB', 'PDB', 'PDF', 'RCSB', 'EBI']"@en ; + cif-:_name.category_id "database_related"@en ; + cif-:_name.object_id "database_id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DATABASE_RELATED, + cif-:Recorded, + cif-:Single, + cif-:State, + cif-:Word . + +:_database_related.entry_code a owl:Class ; + :prefLabel "_database_related.entry_code"@en ; + cif-:_definition.id "_database_related.entry_code"@en ; + cif-:_definition.update "2019-01-08"@en ; + cif-:_description.text """ + The code used by the database referred to in + _database_related.database_id to identify the + related dataset."""@en ; + cif-:_name.category_id "database_related"@en ; + cif-:_name.object_id "entry_code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DATABASE_RELATED, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_database_related.id a owl:Class ; + :prefLabel "_database_related.id"@en ; + cif-:_definition.id "_database_related.id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + An identifier for this database reference."""@en ; + cif-:_name.category_id "database_related"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DATABASE_RELATED, + cif-:Key, + cif-:Recorded, + cif-:Single, + cif-:Word . + +:_database_related.relation a owl:Class ; + :prefLabel "_database_related.relation"@en ; + cif-:_definition.id "_database_related.relation"@en ; + cif-:_definition.update "2023-02-03"@en ; + cif-:_description.text """ + The general relationship of the data in the data block + to the dataset referred to in the database."""@en ; + cif-:_enumeration_set.detail "['\\n The dataset contents are identical.', '\\n The dataset contents are a proper subset of the contents of the data\\n block.', '\\n The dataset contents include the contents of the data block.', '\\n The dataset contents are derivable from the contents of the data block.', '\\n The dataset contents share a common source.', '\\n The dataset contents are related to the contents of the data block in\\n a way not included elsewhere in this list. In case this value is used,\\n it is strongly recommended to also provide the specifics of the\\n relationship using the _database_related.special_details data item.']"@en ; + cif-:_enumeration_set.state "['Identical', 'Subset', 'Superset', 'Derived', 'Common', 'Other']"@en ; + cif-:_name.category_id "database_related"@en ; + cif-:_name.object_id "relation"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DATABASE_RELATED, + cif-:Recorded, + cif-:Single, + cif-:State, + cif-:Text . + +:_database_related.special_details a owl:Class ; + :prefLabel "_database_related.special_details"@en ; + cif-:_definition.id "_database_related.special_details"@en ; + cif-:_definition.update "2019-01-08"@en ; + cif-:_description.text """ + Information about the external dataset and relationship not encoded + elsewhere."""@en ; + cif-:_name.category_id "database_related"@en ; + cif-:_name.object_id "special_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DATABASE_RELATED, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn.ambient_environment a owl:Class ; + :prefLabel "_diffrn.ambient_environment"@en ; + cif-:_alias.definition_id "_diffrn_ambient_environment"@en ; + cif-:_definition.id "_diffrn.ambient_environment"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The gas or liquid environment of the crystal sample, if not air."""@en ; + cif-:_description_example.case "['He', 'vacuum', 'mother liquor']"@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "ambient_environment"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn.ambient_pressure a owl:Class ; + :prefLabel "_diffrn.ambient_pressure"@en ; + cif-:_alias.definition_id "_diffrn_ambient_pressure"@en ; + cif-:_definition.id "_diffrn.ambient_pressure"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Mean hydrostatic pressure at which intensities were measured."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "ambient_pressure"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kilopascals"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn.ambient_pressure_gt a owl:Class ; + :prefLabel "_diffrn.ambient_pressure_gt"@en ; + cif-:_alias.definition_id "_diffrn_ambient_pressure_gt"@en ; + cif-:_definition.id "_diffrn.ambient_pressure_gt"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Mean hydrostatic pressure above which intensities were measured. + These items allow for a pressure range to be given. + _diffrn.ambient_pressure should be used in preference to this + item when possible."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "ambient_pressure_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kilopascals"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn.ambient_pressure_lt a owl:Class ; + :prefLabel "_diffrn.ambient_pressure_lt"@en ; + cif-:_alias.definition_id "_diffrn_ambient_pressure_lt"@en ; + cif-:_definition.id "_diffrn.ambient_pressure_lt"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Mean hydrostatic pressure below which intensities were measured. + These items allow for a pressure range to be given. + _diffrn.ambient_pressure should be used in preference to this + item when possible."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "ambient_pressure_lt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kilopascals"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn.ambient_pressure_su a owl:Class ; + :prefLabel "_diffrn.ambient_pressure_su"@en ; + cif-:_alias.definition_id "['_diffrn_ambient_pressure_su', '_diffrn.ambient_pressure_esd']"@en ; + cif-:_definition.id "_diffrn.ambient_pressure_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of the mean hydrostatic pressure + at which intensities were measured."""@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.linked_item_id "_diffrn.ambient_pressure"@en ; + cif-:_name.object_id "ambient_pressure_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "kilopascals"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn.ambient_temperature a owl:Class ; + :prefLabel "_diffrn.ambient_temperature"@en ; + cif-:_alias.definition_id "['_diffrn_ambient_temperature', '_diffrn_ambient_temp', '_diffrn.ambient_temp']"@en ; + cif-:_definition.id "_diffrn.ambient_temperature"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Mean temperature at which intensities were measured."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "ambient_temperature"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn.ambient_temperature_details a owl:Class ; + :prefLabel "_diffrn.ambient_temperature_details"@en ; + cif-:_alias.definition_id "['_diffrn_ambient_temp_details', '_diffrn.ambient_temp_details']"@en ; + cif-:_definition.id "_diffrn.ambient_temperature_details"@en ; + cif-:_definition.update "2014-06-12"@en ; + cif-:_description.text """ + A description of special aspects of temperature control during + data collection."""@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "ambient_temperature_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn.ambient_temperature_gt a owl:Class ; + :prefLabel "_diffrn.ambient_temperature_gt"@en ; + cif-:_alias.definition_id "['_diffrn_ambient_temp_gt', '_diffrn_ambient_temperature_gt', '_diffrn.ambient_temp_gt']"@en ; + cif-:_definition.id "_diffrn.ambient_temperature_gt"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Mean temperature above which intensities were measured. + These items allow for a temperature range to be given. + _diffrn.ambient_temperature should be used in preference to + this item when possible."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "ambient_temperature_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn.ambient_temperature_lt a owl:Class ; + :prefLabel "_diffrn.ambient_temperature_lt"@en ; + cif-:_alias.definition_id "['_diffrn_ambient_temp_lt', '_diffrn_ambient_temperature_lt', '_diffrn.ambient_temp_lt']"@en ; + cif-:_definition.id "_diffrn.ambient_temperature_lt"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Mean temperature below which intensities were measured. + These items allow for a temperature range to be given. + _diffrn.ambient_temperature should be used in preference to + this item when possible."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "ambient_temperature_lt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn.ambient_temperature_su a owl:Class ; + :prefLabel "_diffrn.ambient_temperature_su"@en ; + cif-:_alias.definition_id "['_diffrn_ambient_temperature_su', '_diffrn_ambient_temp_su', '_diffrn.ambient_temp_esd']"@en ; + cif-:_definition.id "_diffrn.ambient_temperature_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the mean temperature + at which intensities were measured."""@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.linked_item_id "_diffrn.ambient_temperature"@en ; + cif-:_name.object_id "ambient_temperature_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn.crystal_id a owl:Class ; + :prefLabel "_diffrn.crystal_id"@en ; + cif-:_definition.id "_diffrn.crystal_id"@en ; + cif-:_definition.update "2022-05-09"@en ; + cif-:_description.text """ + Identifier for the crystal from which diffraction data were + collected. This is a pointer to _exptl_crystal.id."""@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.linked_item_id "_exptl_crystal.id"@en ; + cif-:_name.object_id "crystal_id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_diffrn.crystal_support a owl:Class ; + :prefLabel "_diffrn.crystal_support"@en ; + cif-:_definition.id "_diffrn.crystal_support"@en ; + cif-:_definition.update "2014-06-12"@en ; + cif-:_description.text """ + The physical device used to support the crystal during data + collection."""@en ; + cif-:_description_example.case "['glass capillary', 'quartz capillary', 'fiber', 'metal loop']"@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "crystal_support"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn.crystal_treatment a owl:Class ; + :prefLabel "_diffrn.crystal_treatment"@en ; + cif-:_alias.definition_id "_diffrn_crystal_treatment"@en ; + cif-:_definition.id "_diffrn.crystal_treatment"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Remarks about how the crystal was treated prior to intensity measurement. + Particularly relevant when intensities were measured at low temperature."""@en ; + cif-:_description_example.case "['equilibrated in hutch for 24 hours', 'flash frozen in liquid nitrogen', 'slow cooled with direct air stream']"@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "crystal_treatment"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn.id a owl:Class ; + :prefLabel "_diffrn.id"@en ; + cif-:_definition.id "_diffrn.id"@en ; + cif-:_definition.update "2022-05-09"@en ; + cif-:_description.text """ + Unique identifier for a diffraction data set collected under + particular diffraction conditions."""@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Assigned, + cif-:Key, + cif-:Single, + cif-:Word . + +:_diffrn.measured_fraction_theta_full a owl:Class ; + :prefLabel "_diffrn.measured_fraction_theta_full"@en ; + cif-:_alias.definition_id "_diffrn_measured_fraction_theta_full"@en ; + cif-:_definition.id "_diffrn.measured_fraction_theta_full"@en ; + cif-:_definition.update "2013-01-20"@en ; + cif-:_description.text """ + Fraction of unique (symmetry-independent) reflections measured + out to _diffrn_reflns.theta_full."""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "measured_fraction_theta_full"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn.measured_fraction_theta_max a owl:Class ; + :prefLabel "_diffrn.measured_fraction_theta_max"@en ; + cif-:_alias.definition_id "_diffrn_measured_fraction_theta_max"@en ; + cif-:_definition.id "_diffrn.measured_fraction_theta_max"@en ; + cif-:_definition.update "2013-01-20"@en ; + cif-:_description.text """ + Fraction of unique (symmetry-independent) reflections measured + out to _diffrn_reflns.theta_max."""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "measured_fraction_theta_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn.special_details a owl:Class ; + :prefLabel "_diffrn.special_details"@en ; + cif-:_alias.definition_id "['_diffrn_special_details', '_diffrn.details']"@en ; + cif-:_definition.id "_diffrn.special_details"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Special details of the diffraction measurement process. Should include + information about source instability, crystal motion, degradation, etc."""@en ; + cif-:_description_example.case """ + The results may not be entirely reliable as the measurement was + made during a heat wave when the air-conditioning had failed."""@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "special_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn.symmetry_description a owl:Class ; + :prefLabel "_diffrn.symmetry_description"@en ; + cif-:_alias.definition_id "_diffrn_symmetry_description"@en ; + cif-:_definition.id "_diffrn.symmetry_description"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Recorded diffraction point symmetry, systematic absences and possible + space group(s) or superspace group(s) compatible with these."""@en ; + cif-:_name.category_id "diffrn"@en ; + cif-:_name.object_id "symmetry_description"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_attenuator.code a owl:Class ; + :prefLabel "_diffrn_attenuator.code"@en ; + cif-:_alias.definition_id "_diffrn_attenuator_code"@en ; + cif-:_definition.id "_diffrn_attenuator.code"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Code identifying a particular attenuator setting; referenced by the + _diffrn_refln.attenuator_code which is stored with the intensities."""@en ; + cif-:_name.category_id "diffrn_attenuator"@en ; + cif-:_name.object_id "code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN_ATTENUATOR, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_diffrn_attenuator.material a owl:Class ; + :prefLabel "_diffrn_attenuator.material"@en ; + cif-:_alias.definition_id "_diffrn_attenuator_material"@en ; + cif-:_definition.id "_diffrn_attenuator.material"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Description of the material from which the attenuator is made."""@en ; + cif-:_name.category_id "diffrn_attenuator"@en ; + cif-:_name.object_id "material"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_ATTENUATOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_attenuator.scale a owl:Class ; + :prefLabel "_diffrn_attenuator.scale"@en ; + cif-:_alias.definition_id "_diffrn_attenuator_scale"@en ; + cif-:_definition.id "_diffrn_attenuator.scale"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The scale factor applied to a measured intensity if it is reduced by + an attenuator identified by _diffrn_attenuator.code."""@en ; + cif-:_enumeration.range "1.0:"@en ; + cif-:_name.category_id "diffrn_attenuator"@en ; + cif-:_name.object_id "scale"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ATTENUATOR, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_detector.area_resol_mean a owl:Class ; + :prefLabel "_diffrn_detector.area_resol_mean"@en ; + cif-:_alias.definition_id "_diffrn_detector_area_resol_mean"@en ; + cif-:_definition.id "_diffrn_detector.area_resol_mean"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The resolution limit of an area diffraction radiation detector."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_detector"@en ; + cif-:_name.object_id "area_resol_mean"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "pixels_per_millimetre"@en ; + rdfs:subClassOf :DIFFRN_DETECTOR, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_detector.description a owl:Class ; + :prefLabel "_diffrn_detector.description"@en ; + cif-:_alias.definition_id "['_diffrn_radiation_detector', '_diffrn_detector', '_diffrn_detector.detector']"@en ; + cif-:_definition.id "_diffrn_detector.description"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Description of the type of diffraction radiation detector."""@en ; + cif-:_description_example.case "['photographic film', 'scintillation counter', 'CCD plate', 'BF~3~ counter']"@en ; + cif-:_name.category_id "diffrn_detector"@en ; + cif-:_name.object_id "description"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_DETECTOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_detector.details a owl:Class ; + :prefLabel "_diffrn_detector.details"@en ; + cif-:_alias.definition_id "_diffrn_detector_details"@en ; + cif-:_definition.id "_diffrn_detector.details"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Description of special aspects of the radiation detector."""@en ; + cif-:_name.category_id "diffrn_detector"@en ; + cif-:_name.object_id "details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_DETECTOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_detector.dtime a owl:Class ; + :prefLabel "_diffrn_detector.dtime"@en ; + cif-:_alias.definition_id "['_diffrn_detector_dtime', '_diffrn_radiation.detector_dtime', '_diffrn_radiation_detector_dtime']"@en ; + cif-:_definition.id "_diffrn_detector.dtime"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The maximum time between two detector signals that cannot be resolved."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_detector"@en ; + cif-:_name.object_id "dtime"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "microseconds"@en ; + rdfs:subClassOf :DIFFRN_DETECTOR, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_detector.make a owl:Class ; + :prefLabel "_diffrn_detector.make"@en ; + cif-:_alias.definition_id "['_diffrn_detector_type', '_diffrn_detector.type']"@en ; + cif-:_definition.id "_diffrn_detector.make"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The make, model or name of the diffraction radiation detector."""@en ; + cif-:_name.category_id "diffrn_detector"@en ; + cif-:_name.object_id "make"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_DETECTOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_measurement.details a owl:Class ; + :prefLabel "_diffrn_measurement.details"@en ; + cif-:_alias.definition_id "['_diffrn_measurement_details', '_diffrn.measurement_details']"@en ; + cif-:_definition.id "_diffrn_measurement.details"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Description of special aspects of the diffraction measurement."""@en ; + cif-:_description_example.case "440 frames of 0.25°"@en ; + cif-:_name.category_id "diffrn_measurement"@en ; + cif-:_name.object_id "details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_MEASUREMENT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_measurement.device_class a owl:Class ; + :prefLabel "_diffrn_measurement.device_class"@en ; + cif-:_alias.definition_id "['_diffrn_measurement_device', '_diffrn.measurement_device_class', '_diffrn_measurement.device']"@en ; + cif-:_definition.id "_diffrn_measurement.device_class"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Type of goniometer device used to mount and orient the specimen."""@en ; + cif-:_description_example.case "['three-circle diffractometer', 'four-circle diffractometer', 'κ-geometry diffractometer', 'oscillation camera', 'precession camera']"@en ; + cif-:_name.category_id "diffrn_measurement"@en ; + cif-:_name.object_id "device_class"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_MEASUREMENT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_measurement.device_details a owl:Class ; + :prefLabel "_diffrn_measurement.device_details"@en ; + cif-:_alias.definition_id "['_diffrn_measurement_device_details', '_diffrn.measurement_device_details']"@en ; + cif-:_definition.id "_diffrn_measurement.device_details"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Details of the goniometer device used in the diffraction experiment."""@en ; + cif-:_description_example.case "commercial goniometer modified locally to allow for 90° θ arc"@en ; + cif-:_name.category_id "diffrn_measurement"@en ; + cif-:_name.object_id "device_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_MEASUREMENT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_measurement.device_make a owl:Class ; + :prefLabel "_diffrn_measurement.device_make"@en ; + cif-:_alias.definition_id "['_diffrn_measurement_device_type', '_diffrn.measurement_device_make', '_diffrn_measurement.device_type']"@en ; + cif-:_definition.id "_diffrn_measurement.device_make"@en ; + cif-:_definition.update "2013-03-07"@en ; + cif-:_description.text """ + The make, model or name of the goniometer device used."""@en ; + cif-:_description_example.case "['Supper model q', 'Huber model r', 'Enraf-Nonius model s', 'home-made']"@en ; + cif-:_name.category_id "diffrn_measurement"@en ; + cif-:_name.object_id "device_make"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_MEASUREMENT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_measurement.method a owl:Class ; + :prefLabel "_diffrn_measurement.method"@en ; + cif-:_alias.definition_id "['_diffrn_measurement_method', '_diffrn.measurement_method']"@en ; + cif-:_definition.id "_diffrn_measurement.method"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Description of scan method used to measure diffraction intensities."""@en ; + cif-:_description_example.case "profile data from θ/2θ scans"@en ; + cif-:_name.category_id "diffrn_measurement"@en ; + cif-:_name.object_id "method"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_MEASUREMENT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_measurement.specimen_attachment_type a owl:Class ; + :prefLabel "_diffrn_measurement.specimen_attachment_type"@en ; + cif-:_definition.id "_diffrn_measurement.specimen_attachment_type"@en ; + cif-:_definition.update "2023-02-06"@en ; + cif-:_description.text """ + The way in which the sample is attached to the sample holder, + including the type of adhesive material used if relevant. The sample + holder is usually wholly outside the beam, whereas the attachment + method may cause non-sample material to be illuminated. If the + attachment method is not included in the list below, 'other' should be + chosen and details provided in _diffrn_measurement.specimen_support."""@en ; + cif-:_enumeration_set.detail "['\\n An epoxy glue.', '\\n An oil.', '\\n A type of grease, for example hydrocarbon or silicone grease.', '\\n A frozen liquid, not water or oil.', '\\n A method not listed here.', '\\n The specimen is frozen in place using water ice.', '\\n The specimen is held in place by mechanical forces, e.g. capillary or\\n pressure cell.']"@en ; + cif-:_enumeration_set.state "['epoxy', 'oil', 'grease', 'frozen_liquid', 'other', 'ice', 'mechanical']"@en ; + cif-:_name.category_id "diffrn_measurement"@en ; + cif-:_name.object_id "specimen_attachment_type"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_MEASUREMENT, + cif-:Recorded, + cif-:Single, + cif-:State, + cif-:Word . + +:_diffrn_measurement.specimen_support a owl:Class ; + :prefLabel "_diffrn_measurement.specimen_support"@en ; + cif-:_alias.definition_id "['_diffrn_measurement_specimen_support', '_diffrn.measurement_specimen_support']"@en ; + cif-:_definition.id "_diffrn_measurement.specimen_support"@en ; + cif-:_definition.update "2013-01-23"@en ; + cif-:_description.text """ + Mounting method for the crystal specimen during data collection."""@en ; + cif-:_description_example.case "['glass capillary', 'quartz capillary', 'fiber', 'metal loop']"@en ; + cif-:_name.category_id "diffrn_measurement"@en ; + cif-:_name.object_id "specimen_support"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_MEASUREMENT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_orient_matrix.UB_11 a owl:Class ; + :prefLabel "_diffrn_orient_matrix.UB_11"@en ; + cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_11', '_diffrn_orient_matrix.UB[1][1]']"@en ; + cif-:_definition.id "_diffrn_orient_matrix.UB_11"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix of + the orientation of the crystal axes to the diffractometer goniometer."""@en ; + cif-:_name.category_id "diffrn_orient_matrix"@en ; + cif-:_name.object_id "UB_11"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_matrix.UB_12 a owl:Class ; + :prefLabel "_diffrn_orient_matrix.UB_12"@en ; + cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_12', '_diffrn_orient_matrix.UB[1][2]']"@en ; + cif-:_definition.id "_diffrn_orient_matrix.UB_12"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix of + the orientation of the crystal axes to the diffractometer goniometer."""@en ; + cif-:_name.category_id "diffrn_orient_matrix"@en ; + cif-:_name.object_id "UB_12"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_matrix.UB_13 a owl:Class ; + :prefLabel "_diffrn_orient_matrix.UB_13"@en ; + cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_13', '_diffrn_orient_matrix.UB[1][3]']"@en ; + cif-:_definition.id "_diffrn_orient_matrix.UB_13"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix of + the orientation of the crystal axes to the diffractometer goniometer."""@en ; + cif-:_name.category_id "diffrn_orient_matrix"@en ; + cif-:_name.object_id "UB_13"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_matrix.UB_21 a owl:Class ; + :prefLabel "_diffrn_orient_matrix.UB_21"@en ; + cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_21', '_diffrn_orient_matrix.UB[2][1]']"@en ; + cif-:_definition.id "_diffrn_orient_matrix.UB_21"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix of + the orientation of the crystal axes to the diffractometer goniometer."""@en ; + cif-:_name.category_id "diffrn_orient_matrix"@en ; + cif-:_name.object_id "UB_21"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_matrix.UB_22 a owl:Class ; + :prefLabel "_diffrn_orient_matrix.UB_22"@en ; + cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_22', '_diffrn_orient_matrix.UB[2][2]']"@en ; + cif-:_definition.id "_diffrn_orient_matrix.UB_22"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix of + the orientation of the crystal axes to the diffractometer goniometer."""@en ; + cif-:_name.category_id "diffrn_orient_matrix"@en ; + cif-:_name.object_id "UB_22"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_matrix.UB_23 a owl:Class ; + :prefLabel "_diffrn_orient_matrix.UB_23"@en ; + cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_23', '_diffrn_orient_matrix.UB[2][3]']"@en ; + cif-:_definition.id "_diffrn_orient_matrix.UB_23"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix of + the orientation of the crystal axes to the diffractometer goniometer."""@en ; + cif-:_name.category_id "diffrn_orient_matrix"@en ; + cif-:_name.object_id "UB_23"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_matrix.UB_31 a owl:Class ; + :prefLabel "_diffrn_orient_matrix.UB_31"@en ; + cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_31', '_diffrn_orient_matrix.UB[3][1]']"@en ; + cif-:_definition.id "_diffrn_orient_matrix.UB_31"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix of + the orientation of the crystal axes to the diffractometer goniometer."""@en ; + cif-:_name.category_id "diffrn_orient_matrix"@en ; + cif-:_name.object_id "UB_31"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_matrix.UB_32 a owl:Class ; + :prefLabel "_diffrn_orient_matrix.UB_32"@en ; + cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_32', '_diffrn_orient_matrix.UB[3][2]']"@en ; + cif-:_definition.id "_diffrn_orient_matrix.UB_32"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix of + the orientation of the crystal axes to the diffractometer goniometer."""@en ; + cif-:_name.category_id "diffrn_orient_matrix"@en ; + cif-:_name.object_id "UB_32"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_matrix.UB_33 a owl:Class ; + :prefLabel "_diffrn_orient_matrix.UB_33"@en ; + cif-:_alias.definition_id "['_diffrn_orient_matrix_UB_33', '_diffrn_orient_matrix.UB[3][3]']"@en ; + cif-:_definition.id "_diffrn_orient_matrix.UB_33"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix of + the orientation of the crystal axes to the diffractometer goniometer."""@en ; + cif-:_name.category_id "diffrn_orient_matrix"@en ; + cif-:_name.object_id "UB_33"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_matrix.UBij a owl:Class ; + :prefLabel "_diffrn_orient_matrix.UBij"@en ; + cif-:_definition.id "_diffrn_orient_matrix.UBij"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The 3x3 matrix specifying the orientation of the crystal with + respect to the diffractometer axes."""@en ; + cif-:_method.expression """ + With o as diffrn_orient_matrix + + _diffrn_orient_matrix.UBIJ = [[ o.ub_11, o.ub_12, o.ub_13 ], + [ o.ub_21, o.ub_22, o.ub_23 ], + [ o.ub_31, o.ub_32, o.ub_33 ]]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "diffrn_orient_matrix"@en ; + cif-:_name.object_id "UBij"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_MATRIX, + cif-:Derived, + cif-:Matrix, + cif-:Number, + cif-:Real . + +:_diffrn_orient_matrix.type a owl:Class ; + :prefLabel "_diffrn_orient_matrix.type"@en ; + cif-:_alias.definition_id "_diffrn_orient_matrix_type"@en ; + cif-:_definition.id "_diffrn_orient_matrix.type"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Description of orientation matrix and how it should be applied to define + the orientation of the crystal with respect to the diffractometer axes."""@en ; + cif-:_name.category_id "diffrn_orient_matrix"@en ; + cif-:_name.object_id "type"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_MATRIX, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_orient_refln.angle_chi a owl:Class ; + :prefLabel "_diffrn_orient_refln.angle_chi"@en ; + cif-:_alias.definition_id "_diffrn_orient_refln_angle_chi"@en ; + cif-:_definition.id "_diffrn_orient_refln.angle_chi"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle of a reflection measured at the centre of the + diffraction peak and used to determine _diffrn_orient_matrix.UBIJ."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.object_id "angle_chi"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_refln.angle_chi_su a owl:Class ; + :prefLabel "_diffrn_orient_refln.angle_chi_su"@en ; + cif-:_definition.id "_diffrn_orient_refln.angle_chi_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_orient_refln.angle_chi."""@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.linked_item_id "_diffrn_orient_refln.angle_chi"@en ; + cif-:_name.object_id "angle_chi_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_orient_refln.angle_kappa a owl:Class ; + :prefLabel "_diffrn_orient_refln.angle_kappa"@en ; + cif-:_alias.definition_id "_diffrn_orient_refln_angle_kappa"@en ; + cif-:_definition.id "_diffrn_orient_refln.angle_kappa"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle of a reflection measured at the centre of the + diffraction peak and used to determine _diffrn_orient_matrix.UBIJ."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.object_id "angle_kappa"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_refln.angle_kappa_su a owl:Class ; + :prefLabel "_diffrn_orient_refln.angle_kappa_su"@en ; + cif-:_definition.id "_diffrn_orient_refln.angle_kappa_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_orient_refln.angle_kappa."""@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.linked_item_id "_diffrn_orient_refln.angle_kappa"@en ; + cif-:_name.object_id "angle_kappa_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_orient_refln.angle_omega a owl:Class ; + :prefLabel "_diffrn_orient_refln.angle_omega"@en ; + cif-:_alias.definition_id "_diffrn_orient_refln_angle_omega"@en ; + cif-:_definition.id "_diffrn_orient_refln.angle_omega"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle of a reflection measured at the centre of the + diffraction peak and used to determine _diffrn_orient_matrix.UBIJ."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.object_id "angle_omega"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_refln.angle_omega_su a owl:Class ; + :prefLabel "_diffrn_orient_refln.angle_omega_su"@en ; + cif-:_definition.id "_diffrn_orient_refln.angle_omega_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_orient_refln.angle_omega."""@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.linked_item_id "_diffrn_orient_refln.angle_omega"@en ; + cif-:_name.object_id "angle_omega_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_orient_refln.angle_phi a owl:Class ; + :prefLabel "_diffrn_orient_refln.angle_phi"@en ; + cif-:_alias.definition_id "_diffrn_orient_refln_angle_phi"@en ; + cif-:_definition.id "_diffrn_orient_refln.angle_phi"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle of a reflection measured at the centre of the + diffraction peak and used to determine _diffrn_orient_matrix.UBIJ."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.object_id "angle_phi"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_refln.angle_phi_su a owl:Class ; + :prefLabel "_diffrn_orient_refln.angle_phi_su"@en ; + cif-:_definition.id "_diffrn_orient_refln.angle_phi_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_orient_refln.angle_phi."""@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.linked_item_id "_diffrn_orient_refln.angle_phi"@en ; + cif-:_name.object_id "angle_phi_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_orient_refln.angle_psi a owl:Class ; + :prefLabel "_diffrn_orient_refln.angle_psi"@en ; + cif-:_alias.definition_id "_diffrn_orient_refln_angle_psi"@en ; + cif-:_definition.id "_diffrn_orient_refln.angle_psi"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle of a reflection measured at the centre of the + diffraction peak and used to determine _diffrn_orient_matrix.UBIJ."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.object_id "angle_psi"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_refln.angle_psi_su a owl:Class ; + :prefLabel "_diffrn_orient_refln.angle_psi_su"@en ; + cif-:_definition.id "_diffrn_orient_refln.angle_psi_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_orient_refln.angle_psi."""@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.linked_item_id "_diffrn_orient_refln.angle_psi"@en ; + cif-:_name.object_id "angle_psi_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_orient_refln.angle_theta a owl:Class ; + :prefLabel "_diffrn_orient_refln.angle_theta"@en ; + cif-:_alias.definition_id "_diffrn_orient_refln_angle_theta"@en ; + cif-:_definition.id "_diffrn_orient_refln.angle_theta"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle of a reflection measured at the centre of the + diffraction peak and used to determine _diffrn_orient_matrix.UBIJ."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.object_id "angle_theta"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_refln.angle_theta_su a owl:Class ; + :prefLabel "_diffrn_orient_refln.angle_theta_su"@en ; + cif-:_definition.id "_diffrn_orient_refln.angle_theta_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_orient_refln.angle_theta."""@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.linked_item_id "_diffrn_orient_refln.angle_theta"@en ; + cif-:_name.object_id "angle_theta_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_orient_refln.hkl a owl:Class ; + :prefLabel "_diffrn_orient_refln.hkl"@en ; + cif-:_definition.id "_diffrn_orient_refln.hkl"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Miller indices of a reflection used to define the orientation matrix."""@en ; + cif-:_method.expression """ + With a as diffrn_orient_refln + + _diffrn_orient_refln.hkl = [a.index_h, a.index_k, a.index_l]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.object_id "hkl"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Derived, + cif-:Integer, + cif-:Matrix, + cif-:Number . + +:_diffrn_orient_refln.index_h a owl:Class ; + :prefLabel "_diffrn_orient_refln.index_h"@en ; + cif-:_alias.definition_id "_diffrn_orient_refln_index_h"@en ; + cif-:_definition.id "_diffrn_orient_refln.index_h"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.object_id "index_h"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_refln.index_k a owl:Class ; + :prefLabel "_diffrn_orient_refln.index_k"@en ; + cif-:_alias.definition_id "_diffrn_orient_refln_index_k"@en ; + cif-:_definition.id "_diffrn_orient_refln.index_k"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.object_id "index_k"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_orient_refln.index_l a owl:Class ; + :prefLabel "_diffrn_orient_refln.index_l"@en ; + cif-:_alias.definition_id "_diffrn_orient_refln_index_l"@en ; + cif-:_definition.id "_diffrn_orient_refln.index_l"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_orient_refln"@en ; + cif-:_name.object_id "index_l"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_ORIENT_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_radiation.collimation a owl:Class ; + :prefLabel "_diffrn_radiation.collimation"@en ; + cif-:_alias.definition_id "_diffrn_radiation_collimation"@en ; + cif-:_definition.id "_diffrn_radiation.collimation"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Description of the collimation or focusing applied to the radiation."""@en ; + cif-:_description_example.case "['0.3 mm double-pinhole', '0.5 mm', 'focusing mirrors']"@en ; + cif-:_name.category_id "diffrn_radiation"@en ; + cif-:_name.object_id "collimation"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_RADIATION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_radiation.filter_edge a owl:Class ; + :prefLabel "_diffrn_radiation.filter_edge"@en ; + cif-:_alias.definition_id "_diffrn_radiation_filter_edge"@en ; + cif-:_definition.id "_diffrn_radiation.filter_edge"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Absorption edge of the radiation filter used."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_radiation"@en ; + cif-:_name.object_id "filter_edge"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :DIFFRN_RADIATION, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_radiation.inhomogeneity a owl:Class ; + :prefLabel "_diffrn_radiation.inhomogeneity"@en ; + cif-:_alias.definition_id "_diffrn_radiation_inhomogeneity"@en ; + cif-:_definition.id "_diffrn_radiation.inhomogeneity"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Half-width of the incident beam perpendicular to the diffraction plane."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_radiation"@en ; + cif-:_name.object_id "inhomogeneity"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "millimetres"@en ; + rdfs:subClassOf :DIFFRN_RADIATION, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_radiation.monochromator a owl:Class ; + :prefLabel "_diffrn_radiation.monochromator"@en ; + cif-:_alias.definition_id "_diffrn_radiation_monochromator"@en ; + cif-:_definition.id "_diffrn_radiation.monochromator"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Description of the method used to obtain monochromatic radiation. + If a monochromator crystal is used the material and the indices of + the Bragg reflection are specified."""@en ; + cif-:_description_example.case "['Zr filter', 'Ge 220', 'none', 'equatorial mounted graphite']"@en ; + cif-:_name.category_id "diffrn_radiation"@en ; + cif-:_name.object_id "monochromator"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_RADIATION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_radiation.polarisn_norm a owl:Class ; + :prefLabel "_diffrn_radiation.polarisn_norm"@en ; + cif-:_alias.definition_id "_diffrn_radiation_polarisn_norm"@en ; + cif-:_definition.id "_diffrn_radiation.polarisn_norm"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The angle, as viewed from the specimen, between the perpendicular + component of the polarisation and the diffraction plane."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "diffrn_radiation"@en ; + cif-:_name.object_id "polarisn_norm"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_RADIATION, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_radiation.polarisn_ratio a owl:Class ; + :prefLabel "_diffrn_radiation.polarisn_ratio"@en ; + cif-:_alias.definition_id "_diffrn_radiation_polarisn_ratio"@en ; + cif-:_definition.id "_diffrn_radiation.polarisn_ratio"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Polarisation ratio of the diffraction beam incident on the crystal. + It is the ratio of the perpendicularly polarised to the parallel + polarised component of the radiation. The perpendicular component + forms an angle of _diffrn_radiation.polarisn_norm to the normal to + the diffraction plane of the sample (i.e. the plane containing the + incident and reflected beams)."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_radiation"@en ; + cif-:_name.object_id "polarisn_ratio"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_RADIATION, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_radiation.probe a owl:Class ; + :prefLabel "_diffrn_radiation.probe"@en ; + cif-:_alias.definition_id "_diffrn_radiation_probe"@en ; + cif-:_definition.id "_diffrn_radiation.probe"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Enumerated code for the nature of radiation used (i.e. name of + subatomic particle or region of the electromagnetic spectrum)."""@en ; + cif-:_enumeration_set.state "['x-ray', 'neutron', 'electron', 'gamma']"@en ; + cif-:_name.category_id "diffrn_radiation"@en ; + cif-:_name.object_id "probe"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN_RADIATION, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_diffrn_radiation.type a owl:Class ; + :prefLabel "_diffrn_radiation.type"@en ; + cif-:_alias.definition_id "_diffrn_radiation_type"@en ; + cif-:_definition.id "_diffrn_radiation.type"@en ; + cif-:_definition.update "2022-10-04"@en ; + cif-:_definition_replaced.by "_diffrn_radiation_wavelength.type"@en ; + cif-:_definition_replaced.id "1"@en ; + cif-:_description.text """ + DEPRECATED. Use _diffrn_radiation_wavelength.type. Details of the + radiation source or energy spectrum."""@en ; + cif-:_description_example.case "['Mo Kα', 'Cu Kα', 'Cu Kα~1~', 'Cu K-L~2,3~', 'white-beam']"@en ; + cif-:_name.category_id "diffrn_radiation"@en ; + cif-:_name.object_id "type"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_RADIATION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_radiation.xray_symbol a owl:Class ; + :prefLabel "_diffrn_radiation.xray_symbol"@en ; + cif-:_alias.definition_id "_diffrn_radiation_xray_symbol"@en ; + cif-:_definition.id "_diffrn_radiation.xray_symbol"@en ; + cif-:_definition.update "2022-10-04"@en ; + cif-:_definition_replaced.by "_diffrn_radiation_wavelength.xray_symbol"@en ; + cif-:_definition_replaced.id "1"@en ; + cif-:_description.text """ + DEPRECATED. Use _diffrn_radiation_wavelength.xray_symbol. IUPAC + symbol for the X-ray wavelength for probe radiation."""@en ; + cif-:_enumeration_set.detail "['Kα~1~ in older Siegbahn notation.', 'Kα~2~ in older Siegbahn notation.', 'Kβ~1~ in older Siegbahn notation.', 'Use where K-L~3~ and K-L~2~ are not resolved.']"@en ; + cif-:_enumeration_set.state "['K-L~3~', 'K-L~2~', 'K-M~3~', 'K-L~2,3~']"@en ; + cif-:_name.category_id "diffrn_radiation"@en ; + cif-:_name.object_id "xray_symbol"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN_RADIATION, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_diffrn_radiation_wavelength.details a owl:Class ; + :prefLabel "_diffrn_radiation_wavelength.details"@en ; + cif-:_alias.definition_id "['_diffrn_radiation_wavelength_details', '_diffrn_radiation.wavelength_details']"@en ; + cif-:_definition.id "_diffrn_radiation_wavelength.details"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Information about the determination of the radiation + diffrn_radiation_wavelength that is not conveyed completely by an + enumerated value of _diffrn_radiation_wavelength.determination."""@en ; + cif-:_name.category_id "diffrn_radiation_wavelength"@en ; + cif-:_name.object_id "details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_radiation_wavelength.determination a owl:Class ; + :prefLabel "_diffrn_radiation_wavelength.determination"@en ; + cif-:_alias.definition_id "['_diffrn_radiation_wavelength_determination', '_diffrn_radiation.wavelength_determination']"@en ; + cif-:_definition.id "_diffrn_radiation_wavelength.determination"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Method by which the radiation wavelength was determined."""@en ; + cif-:_enumeration_set.detail "['Fundamental property of matter, e.g. MoKα.', 'Estimated, e.g. from monochromator angle or time of flight.', 'Refined using a standard crystal with known cell parameters.']"@en ; + cif-:_enumeration_set.state "['fundamental', 'estimated', 'refined']"@en ; + cif-:_name.category_id "diffrn_radiation_wavelength"@en ; + cif-:_name.object_id "determination"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_diffrn_radiation_wavelength.id a owl:Class ; + :prefLabel "_diffrn_radiation_wavelength.id"@en ; + cif-:_alias.definition_id "['_diffrn_radiation_wavelength_id', '_diffrn_radiation.wavelength_id']"@en ; + cif-:_definition.id "_diffrn_radiation_wavelength.id"@en ; + cif-:_definition.update "2023-04-04"@en ; + cif-:_description.text """ + Code identifying the radiation used in the diffraction measurements. + This is linked to _diffrn_refln.wavelength_id and _refln.wavelength_id"""@en ; + cif-:_description_example.case "x2"@en ; + cif-:_name.category_id "diffrn_radiation_wavelength"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH, + cif-:Assigned, + cif-:Key, + cif-:Single, + cif-:Word . + +:_diffrn_radiation_wavelength.type a owl:Class ; + :prefLabel "_diffrn_radiation_wavelength.type"@en ; + cif-:_definition.id "_diffrn_radiation_wavelength.type"@en ; + cif-:_definition.update "2022-10-04"@en ; + cif-:_description.text """ + Details of the radiation source or energy spectrum."""@en ; + cif-:_description_example.case "['Mo Kα', 'Cu Kα', 'Cu Kα~1~', 'Cu K-L~2,3~', 'white-beam']"@en ; + cif-:_name.category_id "diffrn_radiation_wavelength"@en ; + cif-:_name.object_id "type"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_radiation_wavelength.value a owl:Class ; + :prefLabel "_diffrn_radiation_wavelength.value"@en ; + cif-:_alias.definition_id "['_diffrn_radiation_wavelength', '_diffrn_radiation_wavelength.wavelength']"@en ; + cif-:_definition.id "_diffrn_radiation_wavelength.value"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Wavelength of radiation used in diffraction measurements."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_radiation_wavelength"@en ; + cif-:_name.object_id "value"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH, + cif-:Assigned, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_diffrn_radiation_wavelength.value_su a owl:Class ; + :prefLabel "_diffrn_radiation_wavelength.value_su"@en ; + cif-:_alias.definition_id "['_diffrn_radiation_wavelength_su', '_diffrn_radiation_wavelength.wavelength_su']"@en ; + cif-:_definition.id "_diffrn_radiation_wavelength.value_su"@en ; + cif-:_definition.update "2021-08-03"@en ; + cif-:_description.text """ + Standard uncertainty of the wavelength of radiation used in diffraction + measurements."""@en ; + cif-:_name.category_id "diffrn_radiation_wavelength"@en ; + cif-:_name.linked_item_id "_diffrn_radiation_wavelength.value"@en ; + cif-:_name.object_id "value_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_radiation_wavelength.wt a owl:Class ; + :prefLabel "_diffrn_radiation_wavelength.wt"@en ; + cif-:_alias.definition_id "_diffrn_radiation_wavelength_wt"@en ; + cif-:_definition.id "_diffrn_radiation_wavelength.wt"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Relative intensity of a radiation used in the diffraction measurements."""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "diffrn_radiation_wavelength"@en ; + cif-:_name.object_id "wt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_radiation_wavelength.xray_symbol a owl:Class ; + :prefLabel "_diffrn_radiation_wavelength.xray_symbol"@en ; + cif-:_definition.id "_diffrn_radiation_wavelength.xray_symbol"@en ; + cif-:_definition.update "2022-10-04"@en ; + cif-:_description.text """ + IUPAC symbol for the X-ray wavelength for probe radiation."""@en ; + cif-:_enumeration_set.detail "['Kα~1~ in older Siegbahn notation.', 'Kα~2~ in older Siegbahn notation.', 'Kβ~1~ in older Siegbahn notation.', 'Use where K-L~3~ and K-L~2~ are not resolved.']"@en ; + cif-:_enumeration_set.state "['K-L~3~', 'K-L~2~', 'K-M~3~', 'K-L~2,3~']"@en ; + cif-:_name.category_id "diffrn_radiation_wavelength"@en ; + cif-:_name.object_id "xray_symbol"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN_RADIATION_WAVELENGTH, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_diffrn_refln.angle_chi a owl:Class ; + :prefLabel "_diffrn_refln.angle_chi"@en ; + cif-:_alias.definition_id "_diffrn_refln_angle_chi"@en ; + cif-:_definition.id "_diffrn_refln.angle_chi"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle at which the intensity is measured. This was + calculated from the specified orientation matrix and the original + measured cell dimensions before any subsequent transformations."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "angle_chi"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_refln.angle_kappa a owl:Class ; + :prefLabel "_diffrn_refln.angle_kappa"@en ; + cif-:_alias.definition_id "_diffrn_refln_angle_kappa"@en ; + cif-:_definition.id "_diffrn_refln.angle_kappa"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle at which the intensity is measured. This was + calculated from the specified orientation matrix and the original + measured cell dimensions before any subsequent transformations."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "angle_kappa"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_refln.angle_omega a owl:Class ; + :prefLabel "_diffrn_refln.angle_omega"@en ; + cif-:_alias.definition_id "_diffrn_refln_angle_omega"@en ; + cif-:_definition.id "_diffrn_refln.angle_omega"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle at which the intensity is measured. This was + calculated from the specified orientation matrix and the original + measured cell dimensions before any subsequent transformations."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "angle_omega"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_refln.angle_phi a owl:Class ; + :prefLabel "_diffrn_refln.angle_phi"@en ; + cif-:_alias.definition_id "_diffrn_refln_angle_phi"@en ; + cif-:_definition.id "_diffrn_refln.angle_phi"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle at which the intensity is measured. This was + calculated from the specified orientation matrix and the original + measured cell dimensions before any subsequent transformations."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "angle_phi"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_refln.angle_psi a owl:Class ; + :prefLabel "_diffrn_refln.angle_psi"@en ; + cif-:_alias.definition_id "_diffrn_refln_angle_psi"@en ; + cif-:_definition.id "_diffrn_refln.angle_psi"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle at which the intensity is measured. This was + calculated from the specified orientation matrix and the original + measured cell dimensions before any subsequent transformations."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "angle_psi"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_refln.angle_theta a owl:Class ; + :prefLabel "_diffrn_refln.angle_theta"@en ; + cif-:_alias.definition_id "_diffrn_refln_angle_theta"@en ; + cif-:_definition.id "_diffrn_refln.angle_theta"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle at which the intensity is measured. This was + calculated from the specified orientation matrix and the original + measured cell dimensions before any subsequent transformations."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "angle_theta"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_refln.attenuator_code a owl:Class ; + :prefLabel "_diffrn_refln.attenuator_code"@en ; + cif-:_alias.definition_id "_diffrn_refln_attenuator_code"@en ; + cif-:_definition.id "_diffrn_refln.attenuator_code"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code identifying any attenuator setting for this reflection."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.linked_item_id "_diffrn_attenuator.code"@en ; + cif-:_name.object_id "attenuator_code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_diffrn_refln.class_code a owl:Class ; + :prefLabel "_diffrn_refln.class_code"@en ; + cif-:_alias.definition_id "_diffrn_refln_class_code"@en ; + cif-:_definition.id "_diffrn_refln.class_code"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code for reflection class, if assigned. e.g. modulated structures"""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.linked_item_id "_diffrn_reflns_class.code"@en ; + cif-:_name.object_id "class_code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_diffrn_refln.counts_bg_1 a owl:Class ; + :prefLabel "_diffrn_refln.counts_bg_1"@en ; + cif-:_alias.definition_id "_diffrn_refln_counts_bg_1"@en ; + cif-:_definition.id "_diffrn_refln.counts_bg_1"@en ; + cif-:_definition.update "2022-11-22"@en ; + cif-:_description.text """ + The measured background scattering on one side of a diffraction + peak when measuring using a point detector. + + Note that counts-per-second values should be converted to + total counts. + + Standard uncertainties should not be quoted for these values. + If the standard uncertainties differ from the square root of + the number of counts, _diffrn_refln.intensity_* should be used."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "counts_bg_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "counts"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.counts_bg_2 a owl:Class ; + :prefLabel "_diffrn_refln.counts_bg_2"@en ; + cif-:_alias.definition_id "_diffrn_refln_counts_bg_2"@en ; + cif-:_definition.id "_diffrn_refln.counts_bg_2"@en ; + cif-:_definition.update "2022-11-22"@en ; + cif-:_description.text """ + The measured background counts on the other side of the + peak to the measurement of _diffrn_refln.counts_bg_1 + when measuring using a point detector. + + Note that counts-per-second values should be converted to + total counts. + + Standard uncertainties should not be quoted for these values. + If the standard uncertainties differ from the square root of + the number of counts, _diffrn_refln.intensity_* should be used."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "counts_bg_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "counts"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.counts_net a owl:Class ; + :prefLabel "_diffrn_refln.counts_net"@en ; + cif-:_alias.definition_id "_diffrn_refln_counts_net"@en ; + cif-:_definition.id "_diffrn_refln.counts_net"@en ; + cif-:_definition.update "2022-12-12"@en ; + cif-:_description.text """ + Counts measured in the reflection peak after background + subtraction. If background and peak counts were collected + for different times, the background counts must be scaled to + the peak counts prior to subtraction. + + Note that counts-per-second values should be converted to + total counts. + + The value for this data item must be derived from count values. + If not, _diffrn_refln.intensity_* should be used."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "counts_net"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "counts"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_diffrn_refln.counts_net_su a owl:Class ; + :prefLabel "_diffrn_refln.counts_net_su"@en ; + cif-:_definition.id "_diffrn_refln.counts_net_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_refln.counts_net."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.linked_item_id "_diffrn_refln.counts_net"@en ; + cif-:_name.object_id "counts_net_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "counts"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_refln.counts_peak a owl:Class ; + :prefLabel "_diffrn_refln.counts_peak"@en ; + cif-:_alias.definition_id "_diffrn_refln_counts_peak"@en ; + cif-:_definition.id "_diffrn_refln.counts_peak"@en ; + cif-:_definition.update "2022-11-22"@en ; + cif-:_description.text """ + Counts measured in the reflection peak before background + subtraction. That is, the region of interest consists of + only the diffraction peak. + + Note that counts-per-second values should be converted to + total counts. + + Standard uncertainties should not be quoted for these values. + If the standard uncertainties differ from the square root of + the number of counts, _diffrn_refln.intensity_* should be used."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "counts_peak"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "counts"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.counts_total a owl:Class ; + :prefLabel "_diffrn_refln.counts_total"@en ; + cif-:_alias.definition_id "_diffrn_refln_counts_total"@en ; + cif-:_definition.id "_diffrn_refln.counts_total"@en ; + cif-:_definition.update "2022-11-22"@en ; + cif-:_description.text """ + Counts measured in the total reflection including background + and peak regions. That is, the region of interest consists of the + diffraction peak and an area of background immediately surrounding + the peak of interest. + + Note that counts-per-second values should be converted to + total counts. + + Standard uncertainties should not be quoted for these values. + If the standard uncertainties differ from the square root of + the number of counts, _diffrn_refln.intensity_* should be used."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "counts_total"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "counts"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.detect_slit_horiz a owl:Class ; + :prefLabel "_diffrn_refln.detect_slit_horiz"@en ; + cif-:_alias.definition_id "_diffrn_refln_detect_slit_horiz"@en ; + cif-:_definition.id "_diffrn_refln.detect_slit_horiz"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Total slit aperture angle in the diffraction plane."""@en ; + cif-:_enumeration.range "0.0:90.0"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "detect_slit_horiz"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.detect_slit_vert a owl:Class ; + :prefLabel "_diffrn_refln.detect_slit_vert"@en ; + cif-:_alias.definition_id "_diffrn_refln_detect_slit_vert"@en ; + cif-:_definition.id "_diffrn_refln.detect_slit_vert"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Total slit aperture angle perpendicular to the diffraction plane."""@en ; + cif-:_enumeration.range "0.0:90.0"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "detect_slit_vert"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.elapsed_time a owl:Class ; + :prefLabel "_diffrn_refln.elapsed_time"@en ; + cif-:_alias.definition_id "_diffrn_refln_elapsed_time"@en ; + cif-:_definition.id "_diffrn_refln.elapsed_time"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Elapsed time from the start to the end of the intensity measurement."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "elapsed_time"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "minutes"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.hkl a owl:Class ; + :prefLabel "_diffrn_refln.hkl"@en ; + cif-:_definition.id "_diffrn_refln.hkl"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Miller indices of a measured reflection. These need not match the + _refln.hkl values if a transformation of the original measured + cell has taken place."""@en ; + cif-:_method.expression """ + With a as diffrn_refln + + _diffrn_refln.hkl = [a.index_h, a.index_h, a.index_l]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "hkl"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Derived, + cif-:Integer, + cif-:Matrix, + cif-:Number . + +:_diffrn_refln.index_h a owl:Class ; + :prefLabel "_diffrn_refln.index_h"@en ; + cif-:_alias.definition_id "_diffrn_refln_index_h"@en ; + cif-:_definition.id "_diffrn_refln.index_h"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "index_h"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.index_k a owl:Class ; + :prefLabel "_diffrn_refln.index_k"@en ; + cif-:_alias.definition_id "_diffrn_refln_index_k"@en ; + cif-:_definition.id "_diffrn_refln.index_k"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "index_k"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.index_l a owl:Class ; + :prefLabel "_diffrn_refln.index_l"@en ; + cif-:_alias.definition_id "_diffrn_refln_index_l"@en ; + cif-:_definition.id "_diffrn_refln.index_l"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "index_l"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.intensity_bg_1 a owl:Class ; + :prefLabel "_diffrn_refln.intensity_bg_1"@en ; + cif-:_definition.id "_diffrn_refln.intensity_bg_1"@en ; + cif-:_definition.update "2022-11-22"@en ; + cif-:_description.text """ + The measured background intensity on one side of a diffraction + peak when measuring using a point detector. + + Use these entries for measurements where intensity values are not + counts (use _diffrn_refln.counts_* for event-counting measurements + where the standard uncertainty is estimated as the square root of + the number of counts)."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "intensity_bg_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.intensity_bg_1_su a owl:Class ; + :prefLabel "_diffrn_refln.intensity_bg_1_su"@en ; + cif-:_definition.id "_diffrn_refln.intensity_bg_1_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_refln.intensity_bg_1."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.linked_item_id "_diffrn_refln.intensity_bg_1"@en ; + cif-:_name.object_id "intensity_bg_1_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_refln.intensity_bg_2 a owl:Class ; + :prefLabel "_diffrn_refln.intensity_bg_2"@en ; + cif-:_definition.id "_diffrn_refln.intensity_bg_2"@en ; + cif-:_definition.update "2022-11-22"@en ; + cif-:_description.text """ + The measured background counts on the other side of the + peak to the measurement of _diffrn_refln.intensity_bg_1 + when measuring using a point detector. + + Use these entries for measurements where intensity values are not + counts (use _diffrn_refln.counts_* for event-counting measurements + where the standard uncertainty is estimated as the square root of + the number of counts)."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "intensity_bg_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.intensity_bg_2_su a owl:Class ; + :prefLabel "_diffrn_refln.intensity_bg_2_su"@en ; + cif-:_definition.id "_diffrn_refln.intensity_bg_2_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_refln.intensity_bg_2."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.linked_item_id "_diffrn_refln.intensity_bg_2"@en ; + cif-:_name.object_id "intensity_bg_2_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_refln.intensity_net a owl:Class ; + :prefLabel "_diffrn_refln.intensity_net"@en ; + cif-:_alias.definition_id "_diffrn_refln_intensity_net"@en ; + cif-:_definition.id "_diffrn_refln.intensity_net"@en ; + cif-:_definition.update "2022-11-22"@en ; + cif-:_description.text """ + Net intensity in the reflection peak calculated from the + diffraction counts after the attenuator and standard scales + have been applied."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "intensity_net"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_diffrn_refln.intensity_net_su a owl:Class ; + :prefLabel "_diffrn_refln.intensity_net_su"@en ; + cif-:_alias.definition_id "['_diffrn_refln_intensity_u', '_diffrn_refln_intensity_sigma', '_diffrn_refln.intensity_sigma', '_diffrn_refln.intensity_u']"@en ; + cif-:_definition.id "_diffrn_refln.intensity_net_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_refln.intensity_net."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.linked_item_id "_diffrn_refln.intensity_net"@en ; + cif-:_name.object_id "intensity_net_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_refln.intensity_peak a owl:Class ; + :prefLabel "_diffrn_refln.intensity_peak"@en ; + cif-:_definition.id "_diffrn_refln.intensity_peak"@en ; + cif-:_definition.update "2022-11-22"@en ; + cif-:_description.text """ + Intensity measured in the reflection peak before background + subtraction. That is, the region of interest consists of + only the diffraction peak. + + Use these entries for measurements where intensity values are not + counts (use _diffrn_refln.counts_* for event-counting measurements + where the standard uncertainty is estimated as the square root of + the number of counts)."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "intensity_peak"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.intensity_peak_su a owl:Class ; + :prefLabel "_diffrn_refln.intensity_peak_su"@en ; + cif-:_definition.id "_diffrn_refln.intensity_peak_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_refln.intensity_peak."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.linked_item_id "_diffrn_refln.intensity_peak"@en ; + cif-:_name.object_id "intensity_peak_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_refln.intensity_total a owl:Class ; + :prefLabel "_diffrn_refln.intensity_total"@en ; + cif-:_definition.id "_diffrn_refln.intensity_total"@en ; + cif-:_definition.update "2022-11-22"@en ; + cif-:_description.text """ + Intensity measured in the total reflection including background + and peak regions. That is, the region of interest consists of the + diffraction peak and an area of background immediately surrounding + the peak of interest. + + Use these entries for measurements where intensity values are not + counts (use _diffrn_refln.counts_* for event-counting measurements + where the standard uncertainty is estimated as the square root of + the number of counts)."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "intensity_total"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.intensity_total_su a owl:Class ; + :prefLabel "_diffrn_refln.intensity_total_su"@en ; + cif-:_definition.id "_diffrn_refln.intensity_total_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_refln.intensity_total."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.linked_item_id "_diffrn_refln.intensity_total"@en ; + cif-:_name.object_id "intensity_total_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_refln.scale_group_code a owl:Class ; + :prefLabel "_diffrn_refln.scale_group_code"@en ; + cif-:_alias.definition_id "_diffrn_refln_scale_group_code"@en ; + cif-:_definition.id "_diffrn_refln.scale_group_code"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code identifying the scale applying to this reflection."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.linked_item_id "_diffrn_scale_group.code"@en ; + cif-:_name.object_id "scale_group_code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_diffrn_refln.scan_mode a owl:Class ; + :prefLabel "_diffrn_refln.scan_mode"@en ; + cif-:_alias.definition_id "_diffrn_refln_scan_mode"@en ; + cif-:_definition.id "_diffrn_refln.scan_mode"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Code identifying the mode of scanning with a diffractometer. + See also _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd."""@en ; + cif-:_enumeration_set.detail "['ω-scan.', 'ω/2θ-scan.', 'Q-scans (arbitrary reciprocal directions).']"@en ; + cif-:_enumeration_set.state "['om', 'ot', 'q']"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "scan_mode"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_diffrn_refln.scan_mode_backgd a owl:Class ; + :prefLabel "_diffrn_refln.scan_mode_backgd"@en ; + cif-:_alias.definition_id "_diffrn_refln_scan_mode_backgd"@en ; + cif-:_definition.id "_diffrn_refln.scan_mode_backgd"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Code identifying mode of scanning to measure the background intensity."""@en ; + cif-:_enumeration_set.detail "['Stationary counter background.', 'Moving counter background.']"@en ; + cif-:_enumeration_set.state "['st', 'mo']"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "scan_mode_backgd"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_diffrn_refln.scan_rate a owl:Class ; + :prefLabel "_diffrn_refln.scan_rate"@en ; + cif-:_alias.definition_id "_diffrn_refln_scan_rate"@en ; + cif-:_definition.id "_diffrn_refln.scan_rate"@en ; + cif-:_definition.update "2013-03-07"@en ; + cif-:_description.text """ + Angular rate of scanning a reflection to measure the intensity."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "scan_rate"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degree_per_minute"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.scan_time_backgd a owl:Class ; + :prefLabel "_diffrn_refln.scan_time_backgd"@en ; + cif-:_alias.definition_id "_diffrn_refln_scan_time_backgd"@en ; + cif-:_definition.id "_diffrn_refln.scan_time_backgd"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Time spent measuring background counts."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "scan_time_backgd"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "seconds"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.scan_width a owl:Class ; + :prefLabel "_diffrn_refln.scan_width"@en ; + cif-:_alias.definition_id "_diffrn_refln_scan_width"@en ; + cif-:_definition.id "_diffrn_refln.scan_width"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Angular scan width when measuring the peak intensity."""@en ; + cif-:_enumeration.range "0.0:90.0"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "scan_width"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.sin_theta_over_lambda a owl:Class ; + :prefLabel "_diffrn_refln.sin_theta_over_lambda"@en ; + cif-:_alias.definition_id "['_diffrn_refln_sint/lambda', '_diffrn_refln_sint_over_lambda', '_diffrn_refln.sint_over_lambda']"@en ; + cif-:_definition.id "_diffrn_refln.sin_theta_over_lambda"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + sin(θ)/λ value for this reflection."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "sin_theta_over_lambda"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_refln.standard_code a owl:Class ; + :prefLabel "_diffrn_refln.standard_code"@en ; + cif-:_alias.definition_id "_diffrn_refln_standard_code"@en ; + cif-:_definition.id "_diffrn_refln.standard_code"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code identifying reflections measured repeated as standard intensity. + Must match a _diffrn_standard_refln.code values OR set to '.' if + it was not used as an intensity standard."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.linked_item_id "_diffrn_standard_refln.code"@en ; + cif-:_name.object_id "standard_code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_diffrn_refln.wavelength a owl:Class ; + :prefLabel "_diffrn_refln.wavelength"@en ; + cif-:_alias.definition_id "_diffrn_refln_wavelength"@en ; + cif-:_definition.id "_diffrn_refln.wavelength"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Mean wavelength of radiation used to measure this intensity."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.object_id "wavelength"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_refln.wavelength_id a owl:Class ; + :prefLabel "_diffrn_refln.wavelength_id"@en ; + cif-:_alias.definition_id "_diffrn_refln_wavelength_id"@en ; + cif-:_definition.id "_diffrn_refln.wavelength_id"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code identifying the wavelength in the diffrn_radiation_wavelength list."""@en ; + cif-:_name.category_id "diffrn_refln"@en ; + cif-:_name.linked_item_id "_diffrn_radiation_wavelength.id"@en ; + cif-:_name.object_id "wavelength_id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :DIFFRN_REFLN, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_diffrn_reflns.Laue_measured_fraction_full a owl:Class ; + :prefLabel "_diffrn_reflns.Laue_measured_fraction_full"@en ; + cif-:_alias.definition_id "_diffrn_reflns_Laue_measured_fraction_full"@en ; + cif-:_definition.id "_diffrn_reflns.Laue_measured_fraction_full"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + Fraction of Laue group unique reflections (symmetry-independent in + the Laue group) measured out to the resolution given in + _diffrn_reflns.resolution_full or _diffrn_reflns.theta_full. + The Laue group always contains a centre of symmetry so that + the reflection h,k,l is always equivalent to the reflection + -h,-k,-l even in space groups without a centre of symmetry. + This number should not be less than 0.95, since it represents + the fraction of reflections measured in the part of the + diffraction pattern that is essentially complete."""@en ; + cif-:_enumeration.range "0.95:1.0"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "Laue_measured_fraction_full"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_reflns.Laue_measured_fraction_max a owl:Class ; + :prefLabel "_diffrn_reflns.Laue_measured_fraction_max"@en ; + cif-:_alias.definition_id "_diffrn_reflns_Laue_measured_fraction_max"@en ; + cif-:_definition.id "_diffrn_reflns.Laue_measured_fraction_max"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Fraction of Laue group unique reflections (symmetry-independent in + the Laue group) measured out to the resolution given in + _diffrn_reflns.resolution_max or _diffrn_reflns.theta_max. + The Laue group always contains a centre of symmetry so that the + reflection h,k,l is always equivalent to the reflection -h,-k,-l + even in space groups without a centre of symmetry."""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "Laue_measured_fraction_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_reflns.av_R_equivalents a owl:Class ; + :prefLabel "_diffrn_reflns.av_R_equivalents"@en ; + cif-:_alias.definition_id "_diffrn_reflns_av_R_equivalents"@en ; + cif-:_definition.id "_diffrn_reflns.av_R_equivalents"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The residual [sum av|del(I)| / sum |av(I)|] for symmetry-equivalent + reflections used to calculate the average intensity av(I). The + av|del(I)| term is the average absolute difference between av(I) and + the individual symmetry-equivalent intensities."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "av_R_equivalents"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_reflns.av_sunetI_over_netI a owl:Class ; + :prefLabel "_diffrn_reflns.av_sunetI_over_netI"@en ; + cif-:_alias.definition_id "['_diffrn_reflns_av_sigmaI_over_netI', '_diffrn_reflns_av_sigmaI/netI', '_diffrn_reflns.av_unetI/netI', '_diffrn_reflns_av_unetI/netI', '_diffrn_reflns.av_sigmaI_over_netI']"@en ; + cif-:_definition.id "_diffrn_reflns.av_sunetI_over_netI"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Recorded [sum |su(netI)| / sum |netI|] for all measured reflections."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "av_sunetI_over_netI"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_reflns.limit_h_max a owl:Class ; + :prefLabel "_diffrn_reflns.limit_h_max"@en ; + cif-:_alias.definition_id "_diffrn_reflns_limit_h_max"@en ; + cif-:_definition.id "_diffrn_reflns.limit_h_max"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "limit_h_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns.limit_h_min a owl:Class ; + :prefLabel "_diffrn_reflns.limit_h_min"@en ; + cif-:_alias.definition_id "_diffrn_reflns_limit_h_min"@en ; + cif-:_definition.id "_diffrn_reflns.limit_h_min"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "limit_h_min"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns.limit_k_max a owl:Class ; + :prefLabel "_diffrn_reflns.limit_k_max"@en ; + cif-:_alias.definition_id "_diffrn_reflns_limit_k_max"@en ; + cif-:_definition.id "_diffrn_reflns.limit_k_max"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "limit_k_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns.limit_k_min a owl:Class ; + :prefLabel "_diffrn_reflns.limit_k_min"@en ; + cif-:_alias.definition_id "_diffrn_reflns_limit_k_min"@en ; + cif-:_definition.id "_diffrn_reflns.limit_k_min"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "limit_k_min"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns.limit_l_max a owl:Class ; + :prefLabel "_diffrn_reflns.limit_l_max"@en ; + cif-:_alias.definition_id "_diffrn_reflns_limit_l_max"@en ; + cif-:_definition.id "_diffrn_reflns.limit_l_max"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "limit_l_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns.limit_l_min a owl:Class ; + :prefLabel "_diffrn_reflns.limit_l_min"@en ; + cif-:_alias.definition_id "_diffrn_reflns_limit_l_min"@en ; + cif-:_definition.id "_diffrn_reflns.limit_l_min"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "limit_l_min"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns.limit_max a owl:Class ; + :prefLabel "_diffrn_reflns.limit_max"@en ; + cif-:_definition.id "_diffrn_reflns.limit_max"@en ; + cif-:_definition.update "2023-01-06"@en ; + cif-:_description.text """ + Maximum Miller indices of measured diffraction reflections."""@en ; + cif-:_method.expression """ + With t as diffrn_reflns + + _diffrn_reflns.limit_max = [t.limit_h_max,t.limit_k_max,t.limit_l_max]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "limit_max"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Assigned, + cif-:Integer, + cif-:Matrix, + cif-:Number . + +:_diffrn_reflns.limit_min a owl:Class ; + :prefLabel "_diffrn_reflns.limit_min"@en ; + cif-:_definition.id "_diffrn_reflns.limit_min"@en ; + cif-:_definition.update "2023-01-06"@en ; + cif-:_description.text """ + Minimum Miller indices of measured diffraction reflections."""@en ; + cif-:_method.expression """ + With t as diffrn_reflns + + _diffrn_reflns.limit_min = [t.limit_h_min,t.limit_k_min,t.limit_l_min]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "limit_min"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Assigned, + cif-:Integer, + cif-:Matrix, + cif-:Number . + +:_diffrn_reflns.number a owl:Class ; + :prefLabel "_diffrn_reflns.number"@en ; + cif-:_alias.definition_id "_diffrn_reflns_number"@en ; + cif-:_definition.id "_diffrn_reflns.number"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Total number of measured intensities, excluding reflections that are + classed as systematically absent arising from translational symmetry + in the crystal unit cell."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Derived, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_diffrn_reflns.point_measured_fraction_full a owl:Class ; + :prefLabel "_diffrn_reflns.point_measured_fraction_full"@en ; + cif-:_alias.definition_id "_diffrn_reflns_point_group_measured_fraction_full"@en ; + cif-:_definition.id "_diffrn_reflns.point_measured_fraction_full"@en ; + cif-:_definition.update "2013-01-20"@en ; + cif-:_description.text """ + Fraction of crystal point-group unique reflections (i.e. + symmetry-independent in the crystal point group) measured + out to the resolution given in _diffrn_reflns.resolution_full + or _diffrn_reflns.theta_full. For space groups that do not + contain a centre of symmetry the reflections h,k,l and + -h,-k,-l are independent. This number should not be less + than 0.95, since it represents the fraction of reflections + measured in the part of the diffraction pattern that is + essentially complete."""@en ; + cif-:_enumeration.range "0.95:1.0"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "point_measured_fraction_full"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_reflns.point_measured_fraction_max a owl:Class ; + :prefLabel "_diffrn_reflns.point_measured_fraction_max"@en ; + cif-:_alias.definition_id "_diffrn_reflns_point_group_measured_fraction_max"@en ; + cif-:_definition.id "_diffrn_reflns.point_measured_fraction_max"@en ; + cif-:_definition.update "2013-01-20"@en ; + cif-:_description.text """ + Fraction of crystal point-group unique reflections (i.e. + symmetry-independent in the crystal point group) measured + out to the resolution given in _diffrn_reflns.resolution_max + or _diffrn_reflns.theta_max. For space groups that do not + contain a centre of symmetry the reflections h,k,l and + -h,-k,-l are independent."""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "point_measured_fraction_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_reflns.reduction_process a owl:Class ; + :prefLabel "_diffrn_reflns.reduction_process"@en ; + cif-:_alias.definition_id "_diffrn_reflns_reduction_process"@en ; + cif-:_definition.id "_diffrn_reflns.reduction_process"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + How intensities were reduced to structure-factor magnitudes."""@en ; + cif-:_description_example.case "data averaged using Fisher test"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "reduction_process"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_reflns.resolution_full a owl:Class ; + :prefLabel "_diffrn_reflns.resolution_full"@en ; + cif-:_alias.definition_id "_diffrn_reflns_resolution_full"@en ; + cif-:_definition.id "_diffrn_reflns.resolution_full"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The resolution at which the measured reflection count is close + to complete. The fraction of unique reflections measured out + to this angle is given by _diffrn.measured_fraction_theta_full."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "resolution_full"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns.resolution_max a owl:Class ; + :prefLabel "_diffrn_reflns.resolution_max"@en ; + cif-:_alias.definition_id "_diffrn_reflns_resolution_max"@en ; + cif-:_definition.id "_diffrn_reflns.resolution_max"@en ; + cif-:_definition.update "2013-02-22"@en ; + cif-:_description.text """ + Maximum resolution of the measured diffraction pattern. + The fraction of unique reflections measured out to this angle + is given by _diffrn.measured_fraction_theta_max."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "resolution_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns.theta_full a owl:Class ; + :prefLabel "_diffrn_reflns.theta_full"@en ; + cif-:_alias.definition_id "_diffrn_reflns_theta_full"@en ; + cif-:_definition.id "_diffrn_reflns.theta_full"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Theta angle at which the count of measured reflections is almost + complete. The fraction of unique reflections measured out to + this angle is given by _diffrn.measured_fraction_theta_full."""@en ; + cif-:_enumeration.range "0.0:90.0"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "theta_full"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns.theta_max a owl:Class ; + :prefLabel "_diffrn_reflns.theta_max"@en ; + cif-:_alias.definition_id "_diffrn_reflns_theta_max"@en ; + cif-:_definition.id "_diffrn_reflns.theta_max"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Maximum θ angle of the measured reflections."""@en ; + cif-:_enumeration.range "0.0:90.0"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "theta_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns.theta_min a owl:Class ; + :prefLabel "_diffrn_reflns.theta_min"@en ; + cif-:_alias.definition_id "_diffrn_reflns_theta_min"@en ; + cif-:_definition.id "_diffrn_reflns.theta_min"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Minimum θ angle of the measured reflections."""@en ; + cif-:_enumeration.range "0.0:90.0"@en ; + cif-:_name.category_id "diffrn_reflns"@en ; + cif-:_name.object_id "theta_min"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_REFLNS, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns_class.av_R_eq a owl:Class ; + :prefLabel "_diffrn_reflns_class.av_R_eq"@en ; + cif-:_alias.definition_id "_diffrn_reflns_class_av_R_eq"@en ; + cif-:_definition.id "_diffrn_reflns_class.av_R_eq"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent + reflections used to calculate the average intensity av(I). + The av|del(I)| term is the average absolute difference + between av(I) and the individual intensities."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_reflns_class"@en ; + cif-:_name.object_id "av_R_eq"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_CLASS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_reflns_class.av_suI_over_I a owl:Class ; + :prefLabel "_diffrn_reflns_class.av_suI_over_I"@en ; + cif-:_alias.definition_id "['_diffrn_reflns_class_av_uI_over_I', '_diffrn_reflns_class.av_uI/I', '_diffrn_reflns_class_av_uI/I', '_diffrn_reflns_class.av_sgI/I', '_diffrn_reflns_class_av_sgI/I']"@en ; + cif-:_definition.id "_diffrn_reflns_class.av_suI_over_I"@en ; + cif-:_definition.update "2014-07-22"@en ; + cif-:_description.text """ + Recorded [sum|su(net I)|/sum|net I|] in a reflection class."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_reflns_class"@en ; + cif-:_name.object_id "av_suI_over_I"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_CLASS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_reflns_class.code a owl:Class ; + :prefLabel "_diffrn_reflns_class.code"@en ; + cif-:_alias.definition_id "_diffrn_reflns_class_code"@en ; + cif-:_definition.id "_diffrn_reflns_class.code"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code identifying a reflection class."""@en ; + cif-:_description_example.case "m2"@en ; + cif-:_name.category_id "diffrn_reflns_class"@en ; + cif-:_name.object_id "code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_CLASS, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_diffrn_reflns_class.d_res_high a owl:Class ; + :prefLabel "_diffrn_reflns_class.d_res_high"@en ; + cif-:_alias.definition_id "_diffrn_reflns_class_d_res_high"@en ; + cif-:_definition.id "_diffrn_reflns_class.d_res_high"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Highest resolution in reflection class i.e. smallest d value in class."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_reflns_class"@en ; + cif-:_name.object_id "d_res_high"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_CLASS, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_reflns_class.d_res_low a owl:Class ; + :prefLabel "_diffrn_reflns_class.d_res_low"@en ; + cif-:_alias.definition_id "_diffrn_reflns_class_d_res_low"@en ; + cif-:_definition.id "_diffrn_reflns_class.d_res_low"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Lowest resolution in reflection class i.e. largest d value in class."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_reflns_class"@en ; + cif-:_name.object_id "d_res_low"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_CLASS, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_reflns_class.description a owl:Class ; + :prefLabel "_diffrn_reflns_class.description"@en ; + cif-:_alias.definition_id "_diffrn_reflns_class_description"@en ; + cif-:_definition.id "_diffrn_reflns_class.description"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Description of a reflection class."""@en ; + cif-:_description_example.case "m=1 first order satellites"@en ; + cif-:_name.category_id "diffrn_reflns_class"@en ; + cif-:_name.object_id "description"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_CLASS, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_reflns_class.number a owl:Class ; + :prefLabel "_diffrn_reflns_class.number"@en ; + cif-:_alias.definition_id "_diffrn_reflns_class_number"@en ; + cif-:_definition.id "_diffrn_reflns_class.number"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Number of measured intensities for a reflection class, excluding + the systematic absences arising from centring translations."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "diffrn_reflns_class"@en ; + cif-:_name.object_id "number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_CLASS, + cif-:Derived, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_diffrn_reflns_transf_matrix.11 a owl:Class ; + :prefLabel "_diffrn_reflns_transf_matrix.11"@en ; + cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_11', '_diffrn_reflns.transf_matrix[1][1]']"@en ; + cif-:_definition.id "_diffrn_reflns_transf_matrix.11"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix + used to transform the reflection indices _diffrn_refln.hkl + into _refln.hkl."""@en ; + cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ; + cif-:_name.object_id "11"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns_transf_matrix.12 a owl:Class ; + :prefLabel "_diffrn_reflns_transf_matrix.12"@en ; + cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_12', '_diffrn_reflns.transf_matrix[1][2]']"@en ; + cif-:_definition.id "_diffrn_reflns_transf_matrix.12"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix + used to transform the reflection indices _diffrn_refln.hkl + into _refln.hkl."""@en ; + cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ; + cif-:_name.object_id "12"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns_transf_matrix.13 a owl:Class ; + :prefLabel "_diffrn_reflns_transf_matrix.13"@en ; + cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_13', '_diffrn_reflns.transf_matrix[1][3]']"@en ; + cif-:_definition.id "_diffrn_reflns_transf_matrix.13"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix + used to transform the reflection indices _diffrn_refln.hkl + into _refln.hkl."""@en ; + cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ; + cif-:_name.object_id "13"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns_transf_matrix.21 a owl:Class ; + :prefLabel "_diffrn_reflns_transf_matrix.21"@en ; + cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_21', '_diffrn_reflns.transf_matrix[2][1]']"@en ; + cif-:_definition.id "_diffrn_reflns_transf_matrix.21"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix + used to transform the reflection indices _diffrn_refln.hkl + into _refln.hkl."""@en ; + cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ; + cif-:_name.object_id "21"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns_transf_matrix.22 a owl:Class ; + :prefLabel "_diffrn_reflns_transf_matrix.22"@en ; + cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_22', '_diffrn_reflns.transf_matrix[2][2]']"@en ; + cif-:_definition.id "_diffrn_reflns_transf_matrix.22"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix + used to transform the reflection indices _diffrn_refln.hkl + into _refln.hkl."""@en ; + cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ; + cif-:_name.object_id "22"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns_transf_matrix.23 a owl:Class ; + :prefLabel "_diffrn_reflns_transf_matrix.23"@en ; + cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_23', '_diffrn_reflns.transf_matrix[2][3]']"@en ; + cif-:_definition.id "_diffrn_reflns_transf_matrix.23"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix + used to transform the reflection indices _diffrn_refln.hkl + into _refln.hkl."""@en ; + cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ; + cif-:_name.object_id "23"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns_transf_matrix.31 a owl:Class ; + :prefLabel "_diffrn_reflns_transf_matrix.31"@en ; + cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_31', '_diffrn_reflns.transf_matrix[3][1]']"@en ; + cif-:_definition.id "_diffrn_reflns_transf_matrix.31"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix + used to transform the reflection indices _diffrn_refln.hkl + into _refln.hkl."""@en ; + cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ; + cif-:_name.object_id "31"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns_transf_matrix.32 a owl:Class ; + :prefLabel "_diffrn_reflns_transf_matrix.32"@en ; + cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_32', '_diffrn_reflns.transf_matrix[3][2]']"@en ; + cif-:_definition.id "_diffrn_reflns_transf_matrix.32"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix + used to transform the reflection indices _diffrn_refln.hkl + into _refln.hkl."""@en ; + cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ; + cif-:_name.object_id "32"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns_transf_matrix.33 a owl:Class ; + :prefLabel "_diffrn_reflns_transf_matrix.33"@en ; + cif-:_alias.definition_id "['_diffrn_reflns_transf_matrix_33', '_diffrn_reflns.transf_matrix[3][3]']"@en ; + cif-:_definition.id "_diffrn_reflns_transf_matrix.33"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The set of data items which specify the elements of the matrix + used to transform the reflection indices _diffrn_refln.hkl + into _refln.hkl."""@en ; + cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ; + cif-:_name.object_id "33"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_diffrn_reflns_transf_matrix.TIJ a owl:Class ; + :prefLabel "_diffrn_reflns_transf_matrix.TIJ"@en ; + cif-:_definition.id "_diffrn_reflns_transf_matrix.TIJ"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Elements of the matrix used to transform the diffraction reflection + indices _diffrn_refln.hkl into the _refln.hkl indices. + |11 12 13| + (h k l) diffraction |21 22 23| = (h' k' l') + |31 32 33|"""@en ; + cif-:_method.expression """ + With t as diffrn_reflns_transf_matrix + + _diffrn_reflns_transf_matrix.TIJ = [[t.11, t.12, t.13], + [t.21, t.22, t.23], + [t.31, t.32, t.33]]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "diffrn_reflns_transf_matrix"@en ; + cif-:_name.object_id "TIJ"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_REFLNS_TRANSF_MATRIX, + cif-:Derived, + cif-:Matrix, + cif-:Number, + cif-:Real . + +:_diffrn_scale_group.I_net a owl:Class ; + :prefLabel "_diffrn_scale_group.I_net"@en ; + cif-:_alias.definition_id "_diffrn_scale_group_I_net"@en ; + cif-:_definition.id "_diffrn_scale_group.I_net"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Scale for a specific measurement group of reflections. Is multiplied + with the net intensity to place all intensities on a common scale."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_scale_group"@en ; + cif-:_name.object_id "I_net"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_SCALE_GROUP, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_diffrn_scale_group.I_net_su a owl:Class ; + :prefLabel "_diffrn_scale_group.I_net_su"@en ; + cif-:_definition.id "_diffrn_scale_group.I_net_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_scale_group.I_net."""@en ; + cif-:_name.category_id "diffrn_scale_group"@en ; + cif-:_name.linked_item_id "_diffrn_scale_group.I_net"@en ; + cif-:_name.object_id "I_net_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_SCALE_GROUP, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_scale_group.code a owl:Class ; + :prefLabel "_diffrn_scale_group.code"@en ; + cif-:_alias.definition_id "_diffrn_scale_group_code"@en ; + cif-:_definition.id "_diffrn_scale_group.code"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code identifying a specific scale group of reflections (e.g. for + multi-film or multi-crystal data). The code must match a + _diffrn_refln.scale_group_code in the DIFFRN_REFLN list."""@en ; + cif-:_description_example.case "['1', '2', '3', 's1', 'A', 'B', 'c1', 'c2', 'c3']"@en ; + cif-:_name.category_id "diffrn_scale_group"@en ; + cif-:_name.object_id "code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN_SCALE_GROUP, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_diffrn_source.beamline a owl:Class ; + :prefLabel "_diffrn_source.beamline"@en ; + cif-:_definition.id "_diffrn_source.beamline"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The name of the beamline at the synchrotron or other + large-scale experimental facility at which the experiment + was conducted."""@en ; + cif-:_description_example.case "I19"@en ; + cif-:_name.category_id "diffrn_source"@en ; + cif-:_name.object_id "beamline"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_SOURCE, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_source.current a owl:Class ; + :prefLabel "_diffrn_source.current"@en ; + cif-:_alias.definition_id "_diffrn_source_current"@en ; + cif-:_definition.id "_diffrn_source.current"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Generator current at which the radiation source device was operated."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_source"@en ; + cif-:_name.object_id "current"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "milliamperes"@en ; + rdfs:subClassOf :DIFFRN_SOURCE, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_source.description a owl:Class ; + :prefLabel "_diffrn_source.description"@en ; + cif-:_alias.definition_id "['_diffrn_source', '_diffrn_radiation_source', '_diffrn_source.source']"@en ; + cif-:_definition.id "_diffrn_source.description"@en ; + cif-:_definition.update "2023-01-16"@en ; + cif-:_definition_replaced.by "['_diffrn_source.device', '_diffrn_source.details']"@en ; + cif-:_definition_replaced.id "['1', '2']"@en ; + cif-:_description.text """ + The general class of the source of radiation. This is deprecated. + Use _diffrn_source.device and _diffrn_source.details."""@en ; + cif-:_name.category_id "diffrn_source"@en ; + cif-:_name.object_id "description"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_SOURCE, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_source.details a owl:Class ; + :prefLabel "_diffrn_source.details"@en ; + cif-:_alias.definition_id "_diffrn_source_details"@en ; + cif-:_definition.id "_diffrn_source.details"@en ; + cif-:_definition.update "2021-08-18"@en ; + cif-:_description.text """ + A description of special aspects of the source not covered by + other data items."""@en ; + cif-:_name.category_id "diffrn_source"@en ; + cif-:_name.object_id "details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_SOURCE, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_source.device a owl:Class ; + :prefLabel "_diffrn_source.device"@en ; + cif-:_definition.id "_diffrn_source.device"@en ; + cif-:_definition.update "2018-02-26"@en ; + cif-:_description.text """ + Enumerated code for the device providing the source of radiation."""@en ; + cif-:_enumeration_set.detail "['Sealed X-ray tube.', 'Nuclear reactor.', 'Spallation source.', 'Electron microscope.', 'Rotating-anode X-ray tube.', 'Synchrotron.']"@en ; + cif-:_enumeration_set.state "['tube', 'nuclear', 'spallation', 'elect-micro', 'rot_anode', 'synch']"@en ; + cif-:_name.category_id "diffrn_source"@en ; + cif-:_name.object_id "device"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN_SOURCE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_diffrn_source.facility a owl:Class ; + :prefLabel "_diffrn_source.facility"@en ; + cif-:_definition.id "_diffrn_source.facility"@en ; + cif-:_definition.update "2020-09-18"@en ; + cif-:_description.text """ + The name of the synchrotron or other large-scale + experimental facility at which the experiment was + conducted. Names should conform to the spelling and + format used in the 'Light Sources of the World' listing + of lightsources.org + (https://lightsources.org/lightsources-of-the-world/)"""@en ; + cif-:_description_example.case "Diamond Light Source"@en ; + cif-:_name.category_id "diffrn_source"@en ; + cif-:_name.object_id "facility"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_SOURCE, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_source.make a owl:Class ; + :prefLabel "_diffrn_source.make"@en ; + cif-:_alias.definition_id "['_diffrn_source_make', '_diffrn_source.type', '_diffrn_source_type']"@en ; + cif-:_definition.id "_diffrn_source.make"@en ; + cif-:_definition.update "2021-07-26"@en ; + cif-:_description.text """ + Description of the make, model or name of the source device. + Large scale facilities should use _diffrn_source.facility and + _diffrn_source.beamline to identify the source of radiation."""@en ; + cif-:_description_example.case "Rigaku RU2012-05-07"@en ; + cif-:_name.category_id "diffrn_source"@en ; + cif-:_name.object_id "make"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_SOURCE, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_source.power a owl:Class ; + :prefLabel "_diffrn_source.power"@en ; + cif-:_alias.definition_id "_diffrn_source_power"@en ; + cif-:_definition.id "_diffrn_source.power"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Generator power at which the radiation source device was operated."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_source"@en ; + cif-:_name.object_id "power"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "kilowatts"@en ; + rdfs:subClassOf :DIFFRN_SOURCE, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_source.size a owl:Class ; + :prefLabel "_diffrn_source.size"@en ; + cif-:_alias.definition_id "_diffrn_source_size"@en ; + cif-:_definition.id "_diffrn_source.size"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Description of the collimated source beam as viewed from the sample."""@en ; + cif-:_description_example.case "['8 mm x 0.4 mm fine-focus', 'broad focus']"@en ; + cif-:_name.category_id "diffrn_source"@en ; + cif-:_name.object_id "size"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :DIFFRN_SOURCE, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_diffrn_source.take_off_angle a owl:Class ; + :prefLabel "_diffrn_source.take_off_angle"@en ; + cif-:_alias.definition_id "['_diffrn_source_take-off_angle', '_diffrn_source.take-off_angle']"@en ; + cif-:_definition.id "_diffrn_source.take_off_angle"@en ; + cif-:_definition.update "2013-02-22"@en ; + cif-:_description.text """ + The complement of the angle in degrees between the normal + to the surface of the X-ray tube target and the primary + X-ray beam for beams generated by traditional X-ray tubes."""@en ; + cif-:_enumeration.range "0.0:90.0"@en ; + cif-:_name.category_id "diffrn_source"@en ; + cif-:_name.object_id "take_off_angle"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :DIFFRN_SOURCE, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_source.target a owl:Class ; + :prefLabel "_diffrn_source.target"@en ; + cif-:_alias.definition_id "_diffrn_source_target"@en ; + cif-:_definition.id "_diffrn_source.target"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Chemical element symbol for the radiation source target (usually + the anode). This can be used also for spallation sources."""@en ; + cif-:_enumeration_set.detail "['Actinium', 'Silver', 'Aluminum', 'Americium', 'Argon', 'Arsenic', 'Astatine', 'Gold', 'Boron', 'Barium', 'Beryllium', 'Bohrium', 'Bismuth', 'Berkelium', 'Bromine', 'Carbon', 'Calcium', 'Cadmium', 'Cerium', 'Californium', 'Chlorine', 'Curium', 'Copernicium', 'Cobalt', 'Chromium', 'Cesium', 'Copper', 'Deuterium', 'Dubnium', 'Darmstadtium', 'Dysprosium', 'Erbium', 'Einsteinium', 'Europium', 'Fluorine', 'Iron', 'Flerovium', 'Fermium', 'Francium', 'Gallium', 'Gadolinium', 'Germanium', 'Hydrogen', 'Helium', 'Hafnium', 'Mercury', 'Holmium', 'Hassium', 'Iodine', 'Indium', 'Iridium', 'Potassium', 'Krypton', 'Lanthanum', 'Lithium', 'Lawrencium', 'Lutetium', 'Livermorium', 'Moscovium', 'Mendelevium', 'Magnesium', 'Manganese', 'Molybdenum', 'Meitnerium', 'Nitrogen', 'Sodium', 'Niobium', 'Neodymium', 'Neon', 'Nihonium', 'Nickel', 'Nobelium', 'Neptunium', 'Oxygen', 'Oganesson', 'Osmium', 'Phosphorus', 'Protactinium', 'Lead', 'Palladium', 'Promethium', 'Polonium', 'Praseodymium', 'Platinum', 'Plutonium', 'Radium', 'Rubidium', 'Rhenium', 'Rutherfordium', 'Roentgenium', 'Rhodium', 'Radon', 'Ruthenium', 'Sulfur', 'Antimony', 'Scandium', 'Selenium', 'Seaborgium', 'Silicon', 'Samarium', 'Tin', 'Strontium', 'Tantalum', 'Terbium', 'Technetium', 'Tellurium', 'Thorium', 'Titanium', 'Thallium', 'Thulium', 'Tennessine', 'Uranium', 'Vanadium', 'Tungsten', 'Xenon', 'Yttrium', 'Ytterbium', 'Zinc', 'Zirconium']"@en ; + cif-:_enumeration_set.state "['Ac', 'Ag', 'Al', 'Am', 'Ar', 'As', 'At', 'Au', 'B', 'Ba', 'Be', 'Bh', 'Bi', 'Bk', 'Br', 'C', 'Ca', 'Cd', 'Ce', 'Cf', 'Cl', 'Cm', 'Cn', 'Co', 'Cr', 'Cs', 'Cu', 'D', 'Db', 'Ds', 'Dy', 'Er', 'Es', 'Eu', 'F', 'Fe', 'Fl', 'Fm', 'Fr', 'Ga', 'Gd', 'Ge', 'H', 'He', 'Hf', 'Hg', 'Ho', 'Hs', 'I', 'In', 'Ir', 'K', 'Kr', 'La', 'Li', 'Lr', 'Lu', 'Lv', 'Mc', 'Md', 'Mg', 'Mn', 'Mo', 'Mt', 'N', 'Na', 'Nb', 'Nd', 'Ne', 'Nh', 'Ni', 'No', 'Np', 'O', 'Og', 'Os', 'P', 'Pa', 'Pb', 'Pd', 'Pm', 'Po', 'Pr', 'Pt', 'Pu', 'Ra', 'Rb', 'Re', 'Rf', 'Rg', 'Rh', 'Rn', 'Ru', 'S', 'Sb', 'Sc', 'Se', 'Sg', 'Si', 'Sm', 'Sn', 'Sr', 'Ta', 'Tb', 'Tc', 'Te', 'Th', 'Ti', 'Tl', 'Tm', 'Ts', 'U', 'V', 'W', 'Xe', 'Y', 'Yb', 'Zn', 'Zr']"@en ; + cif-:_name.category_id "diffrn_source"@en ; + cif-:_name.object_id "target"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN_SOURCE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Word . + +:_diffrn_source.voltage a owl:Class ; + :prefLabel "_diffrn_source.voltage"@en ; + cif-:_alias.definition_id "_diffrn_source_voltage"@en ; + cif-:_definition.id "_diffrn_source.voltage"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Generator voltage at which the radiation source device was operated."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_source"@en ; + cif-:_name.object_id "voltage"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "kilovolts"@en ; + rdfs:subClassOf :DIFFRN_SOURCE, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_standard_refln.code a owl:Class ; + :prefLabel "_diffrn_standard_refln.code"@en ; + cif-:_alias.definition_id "['_diffrn_standard_refln_code', '_diffrn_standard_refln.diffrn_id']"@en ; + cif-:_definition.id "_diffrn_standard_refln.code"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code identifying a standard reflection used to monitor source + intensity variations or crystal degradation or movement during + data collection."""@en ; + cif-:_description_example.case "s1"@en ; + cif-:_name.category_id "diffrn_standard_refln"@en ; + cif-:_name.object_id "code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DIFFRN_STANDARD_REFLN, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_diffrn_standard_refln.hkl a owl:Class ; + :prefLabel "_diffrn_standard_refln.hkl"@en ; + cif-:_definition.id "_diffrn_standard_refln.hkl"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Miller indices of a standard reflection."""@en ; + cif-:_method.expression """ + With d as diffrn_standard_refln + + _diffrn_standard_refln.hkl = [d.index_h, d.index_h, d.index_l]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "diffrn_standard_refln"@en ; + cif-:_name.object_id "hkl"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_STANDARD_REFLN, + cif-:Derived, + cif-:Integer, + cif-:Matrix, + cif-:Number . + +:_diffrn_standard_refln.index_h a owl:Class ; + :prefLabel "_diffrn_standard_refln.index_h"@en ; + cif-:_alias.definition_id "_diffrn_standard_refln_index_h"@en ; + cif-:_definition.id "_diffrn_standard_refln.index_h"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_standard_refln"@en ; + cif-:_name.object_id "index_h"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_STANDARD_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_standard_refln.index_k a owl:Class ; + :prefLabel "_diffrn_standard_refln.index_k"@en ; + cif-:_alias.definition_id "_diffrn_standard_refln_index_k"@en ; + cif-:_definition.id "_diffrn_standard_refln.index_k"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_standard_refln"@en ; + cif-:_name.object_id "index_k"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_STANDARD_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_standard_refln.index_l a owl:Class ; + :prefLabel "_diffrn_standard_refln.index_l"@en ; + cif-:_alias.definition_id "_diffrn_standard_refln_index_l"@en ; + cif-:_definition.id "_diffrn_standard_refln.index_l"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "diffrn_standard_refln"@en ; + cif-:_name.object_id "index_l"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_STANDARD_REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_diffrn_standards.decay_percent a owl:Class ; + :prefLabel "_diffrn_standards.decay_percent"@en ; + cif-:_alias.definition_id "['_diffrn_standards_decay_%', '_diffrn_standards.decay_%', '_diffrn_standards_decay_percent']"@en ; + cif-:_definition.id "_diffrn_standards.decay_percent"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + The percentage decrease in the mean of the intensities for the + standard reflections at the start to the finish of the measurement + process. This value affords a measure of the overall decay in + crystal quality during measurement. Negative values only occur in + exceptional instances where the final intensities are greater than + the initial ones. If no measurable decay has occurred, the + standard uncertainty should be quoted to indicate the maximum + possible value the decay might have. A range of 3 standard + uncertainties is considered possible. Thus 0.0(1) would indicate + a decay of less than 0.3% or an enhancement of less than 0.3%."""@en ; + cif-:_description_example.case "['0.5(1)', '-1(1)', '0.0(2)']"@en ; + cif-:_description_example.detail "['Represents a decay between 0.2% and 0.8%.', 'Change in standards between 2% decay and 4% rise.', 'Change in standards between 0.6% decay and 0.6% rise.']"@en ; + cif-:_enumeration.range ":100.0"@en ; + cif-:_name.category_id "diffrn_standards"@en ; + cif-:_name.object_id "decay_percent"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_STANDARDS, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_diffrn_standards.decay_percent_su a owl:Class ; + :prefLabel "_diffrn_standards.decay_percent_su"@en ; + cif-:_definition.id "_diffrn_standards.decay_percent_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_standards.decay_percent."""@en ; + cif-:_name.category_id "diffrn_standards"@en ; + cif-:_name.linked_item_id "_diffrn_standards.decay_percent"@en ; + cif-:_name.object_id "decay_percent_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_STANDARDS, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_diffrn_standards.interval_count a owl:Class ; + :prefLabel "_diffrn_standards.interval_count"@en ; + cif-:_alias.definition_id "_diffrn_standards_interval_count"@en ; + cif-:_definition.id "_diffrn_standards.interval_count"@en ; + cif-:_definition.update "2023-01-10"@en ; + cif-:_description.text """ + Reflection count between the standard reflection measurements."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "diffrn_standards"@en ; + cif-:_name.object_id "interval_count"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_STANDARDS, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_diffrn_standards.interval_time a owl:Class ; + :prefLabel "_diffrn_standards.interval_time"@en ; + cif-:_alias.definition_id "_diffrn_standards_interval_time"@en ; + cif-:_definition.id "_diffrn_standards.interval_time"@en ; + cif-:_definition.update "2023-01-10"@en ; + cif-:_description.text """ + Time between the standard reflection measurements."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_standards"@en ; + cif-:_name.object_id "interval_time"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "minutes"@en ; + rdfs:subClassOf :DIFFRN_STANDARDS, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_diffrn_standards.number a owl:Class ; + :prefLabel "_diffrn_standards.number"@en ; + cif-:_alias.definition_id "_diffrn_standards_number"@en ; + cif-:_definition.id "_diffrn_standards.number"@en ; + cif-:_definition.update "2023-01-10"@en ; + cif-:_description.text """ + Number of unique standard reflections used in measurements."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "diffrn_standards"@en ; + cif-:_name.object_id "number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_STANDARDS, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_diffrn_standards.scale_su_average a owl:Class ; + :prefLabel "_diffrn_standards.scale_su_average"@en ; + cif-:_alias.definition_id "['_diffrn_standards_scale_sigma', '_diffrn_standards.scale_sigma', '_diffrn_standards.scale_u', '_diffrn_standards_scale_u']"@en ; + cif-:_definition.id "_diffrn_standards.scale_su_average"@en ; + cif-:_definition.update "2023-01-10"@en ; + cif-:_description.text """ + The average standard uncertainty of the individual standard scales + applied to the intensity data."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "diffrn_standards"@en ; + cif-:_name.object_id "scale_su_average"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_STANDARDS, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_diffrn_standards.scale_su_average_su a owl:Class ; + :prefLabel "_diffrn_standards.scale_su_average_su"@en ; + cif-:_definition.id "_diffrn_standards.scale_su_average_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _diffrn_standards.scale_su_average."""@en ; + cif-:_name.category_id "diffrn_standards"@en ; + cif-:_name.linked_item_id "_diffrn_standards.scale_su_average"@en ; + cif-:_name.object_id "scale_su_average_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DIFFRN_STANDARDS, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_display_colour.RGB a owl:Class ; + :prefLabel "_display_colour.RGB"@en ; + cif-:_definition.id "_display_colour.RGB"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The red-green-blue intensities, bases 256, for each colour code."""@en ; + cif-:_method.expression """ + With c as display_colour + + _display_colour.RGB = [ c.red, c.green, c.blue ]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "display_colour"@en ; + cif-:_name.object_id "RGB"@en ; + cif-:_type.container "List"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DISPLAY_COLOUR, + cif-:Derived, + cif-:Integer, + cif-:List, + cif-:Number . + +:_display_colour.blue a owl:Class ; + :prefLabel "_display_colour.blue"@en ; + cif-:_definition.id "_display_colour.blue"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + Integer value between 0 and 255 giving the intensity of a + specific colour component (red, green or blue) for the RGB + display colour code."""@en ; + cif-:_enumeration.range "0:255"@en ; + cif-:_name.category_id "display_colour"@en ; + cif-:_name.object_id "blue"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DISPLAY_COLOUR, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_display_colour.green a owl:Class ; + :prefLabel "_display_colour.green"@en ; + cif-:_definition.id "_display_colour.green"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + Integer value between 0 and 255 giving the intensity of a + specific colour component (red, green or blue) for the RGB + display colour code."""@en ; + cif-:_enumeration.range "0:255"@en ; + cif-:_name.category_id "display_colour"@en ; + cif-:_name.object_id "green"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DISPLAY_COLOUR, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_display_colour.hue a owl:Class ; + :prefLabel "_display_colour.hue"@en ; + cif-:_definition.id "_display_colour.hue"@en ; + cif-:_definition.update "2023-02-06"@en ; + cif-:_description.text """ + Colour hue as an enumerated code."""@en ; + cif-:_enumeration_set.detail "['[ 000, 000, 000 ]', '[ 255, 255, 255 ]', '[ 192, 192, 192 ]', '[ 192, 192, 192 ]', '[ 211, 211, 211 ]', '[ 112, 128, 144 ]', '[ 136, 139, 141 ]', '[ 000, 000, 255 ]', '[ 176, 224, 230 ]', '[ 000, 000, 205 ]', '[ 025, 025, 112 ]', '[ 000, 000, 128 ]', '[ 065, 105, 225 ]', '[ 135, 206, 235 ]', '[ 070, 130, 180 ]', '[ 064, 224, 208 ]', '[ ., ., . ]', '[ 000, 255, 255 ]', '[ 224, 255, 255 ]', '[ 000, 255, 000 ]', '[ 152, 251, 152 ]', '[ 000, 100, 000 ]', '[ 046, 139, 087 ]', '[ 050, 205, 050 ]', '[ 107, 142, 035 ]', '[ 240, 230, 140 ]', '[ 255, 255, 000 ]', '[ 255, 255, 224 ]', '[ 255, 215, 000 ]', '[ 165, 042, 042 ]', '[ 160, 082, 045 ]', '[ 245, 245, 220 ]', '[ 210, 180, 140 ]', '[ 250, 128, 114 ]', '[ 255, 160, 122 ]', '[ 233, 150, 122 ]', '[ 255, 165, 000 ]', '[ 255, 140, 000 ]', '[ 255, 000, 000 ]', '[ 255, 127, 080 ]', '[ 255, 099, 071 ]', '[ 255, 069, 000 ]', '[ 219, 112, 147 ]', '[ 176, 048, 096 ]', '[ 255, 192, 203 ]', '[ 255, 182, 193 ]', '[ 255, 020, 147 ]', '[ 255, 105, 180 ]', '[ 238, 130, 238 ]', '[ 208, 032, 144 ]', '[ 255, 000, 255 ]', '[ 148, 000, 211 ]', '[ 138, 043, 226 ]']"@en ; + cif-:_enumeration_set.state "['black', 'white', 'grey', 'gray', 'grey_light', 'grey_slate', 'grey_steel', 'blue', 'blue_light', 'blue_medium', 'blue_dark', 'blue_navy', 'blue_royal', 'blue_sky', 'blue_steel', 'turquoise', 'colourless', 'cyan', 'cyan_light', 'green', 'green_light', 'green_dark', 'green_sea', 'green_lime', 'green_olive', 'green_khaki', 'yellow', 'yellow_light', 'yellow_gold', 'brown', 'brown_sienna', 'brown_beige', 'brown_tan', 'salmon', 'salmon_light', 'salmon_dark', 'orange', 'orange_dark', 'red', 'red_coral', 'red_tomato', 'red_orange', 'red_violet', 'red_maroon', 'pink', 'pink_light', 'pink_deep', 'pink_hot', 'violet', 'violet_red', 'violet_magenta', 'violet_dark', 'violet_blue']"@en ; + cif-:_name.category_id "display_colour"@en ; + cif-:_name.object_id "hue"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :DISPLAY_COLOUR, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Word . + +:_display_colour.red a owl:Class ; + :prefLabel "_display_colour.red"@en ; + cif-:_definition.id "_display_colour.red"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + Integer value between 0 and 255 giving the intensity of a + specific colour component (red, green or blue) for the RGB + display colour code."""@en ; + cif-:_enumeration.range "0:255"@en ; + cif-:_name.category_id "display_colour"@en ; + cif-:_name.object_id "red"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :DISPLAY_COLOUR, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_exptl.crystals_number a owl:Class ; + :prefLabel "_exptl.crystals_number"@en ; + cif-:_alias.definition_id "_exptl_crystals_number"@en ; + cif-:_definition.id "_exptl.crystals_number"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Total number of crystals used in the measurement of intensities."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "exptl"@en ; + cif-:_name.object_id "crystals_number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :EXPTL, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_exptl.method a owl:Class ; + :prefLabel "_exptl.method"@en ; + cif-:_definition.id "_exptl.method"@en ; + cif-:_definition.update "2014-06-12"@en ; + cif-:_description.text """ + The method used in the experiment."""@en ; + cif-:_description_example.case "['single-crystal x-ray diffraction', 'single-crystal neutron diffraction', 'single-crystal electron diffraction', 'fiber x-ray diffraction', 'fiber neutron diffraction', 'fiber electron diffraction', 'single-crystal joint x-ray and neutron diffraction', 'single-crystal joint x-ray and electron diffraction', 'solution nmr', 'solid-state nmr', 'theoretical model', 'other']"@en ; + cif-:_name.category_id "exptl"@en ; + cif-:_name.object_id "method"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :EXPTL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_exptl.method_details a owl:Class ; + :prefLabel "_exptl.method_details"@en ; + cif-:_definition.id "_exptl.method_details"@en ; + cif-:_definition.update "2014-06-12"@en ; + cif-:_description.text """ + A description of special aspects of the experimental method."""@en ; + cif-:_description_example.case "['29 structures', 'minimized average structure']"@en ; + cif-:_name.category_id "exptl"@en ; + cif-:_name.object_id "method_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :EXPTL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_exptl.special_details a owl:Class ; + :prefLabel "_exptl.special_details"@en ; + cif-:_alias.definition_id "['_exptl_special_details', '_exptl.details']"@en ; + cif-:_definition.id "_exptl.special_details"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Details of the experiment prior to intensity measurement. + See also _exptl_crystal.preparation"""@en ; + cif-:_name.category_id "exptl"@en ; + cif-:_name.object_id "special_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :EXPTL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_exptl.transmission_factor_max a owl:Class ; + :prefLabel "_exptl.transmission_factor_max"@en ; + cif-:_alias.definition_id "_exptl_transmission_factor_max"@en ; + cif-:_definition.id "_exptl.transmission_factor_max"@en ; + cif-:_definition.update "2013-04-11"@en ; + cif-:_description.text """ + The calculated maximum value of the transmission factor for + the specimen. Its value does not include the effects of + absorption in the specimen mount. The presence of this + item does not imply that the structure factors have been + corrected for absorption. For the applied correction see + _exptl_absorpt.correction_T_max."""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "exptl"@en ; + cif-:_name.object_id "transmission_factor_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :EXPTL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_exptl.transmission_factor_max_su a owl:Class ; + :prefLabel "_exptl.transmission_factor_max_su"@en ; + cif-:_definition.id "_exptl.transmission_factor_max_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _exptl.transmission_factor_max."""@en ; + cif-:_name.category_id "exptl"@en ; + cif-:_name.linked_item_id "_exptl.transmission_factor_max"@en ; + cif-:_name.object_id "transmission_factor_max_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :EXPTL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl.transmission_factor_min a owl:Class ; + :prefLabel "_exptl.transmission_factor_min"@en ; + cif-:_alias.definition_id "_exptl_transmission_factor_min"@en ; + cif-:_definition.id "_exptl.transmission_factor_min"@en ; + cif-:_definition.update "2013-04-11"@en ; + cif-:_description.text """ + The calculated minimum value of the transmission factor for + the specimen. Its value does not include the effects of + absorption in the specimen mount. The presence of this + item does not imply that the structure factors have been + corrected for absorption. For the applied correction see + _exptl_absorpt.correction_T_min."""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "exptl"@en ; + cif-:_name.object_id "transmission_factor_min"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :EXPTL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_exptl.transmission_factor_min_su a owl:Class ; + :prefLabel "_exptl.transmission_factor_min_su"@en ; + cif-:_definition.id "_exptl.transmission_factor_min_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _exptl.transmission_factor_min."""@en ; + cif-:_name.category_id "exptl"@en ; + cif-:_name.linked_item_id "_exptl.transmission_factor_min"@en ; + cif-:_name.object_id "transmission_factor_min_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :EXPTL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl_absorpt.coefficient_mu a owl:Class ; + :prefLabel "_exptl_absorpt.coefficient_mu"@en ; + cif-:_alias.definition_id "['_exptl_absorpt_coefficient_mu', '_exptl.absorpt_coefficient_mu']"@en ; + cif-:_definition.id "_exptl_absorpt.coefficient_mu"@en ; + cif-:_definition.update "2023-06-25"@en ; + cif-:_description.text """ + Linear absorption coefficient, μ, calculated from the atomic content of + the cell, the density and the radiation wavelength."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "exptl_absorpt"@en ; + cif-:_name.object_id "coefficient_mu"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_millimetres"@en ; + rdfs:subClassOf :EXPTL_ABSORPT, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_exptl_absorpt.coefficient_mu_su a owl:Class ; + :prefLabel "_exptl_absorpt.coefficient_mu_su"@en ; + cif-:_definition.id "_exptl_absorpt.coefficient_mu_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _exptl_absorpt.coefficient_mu."""@en ; + cif-:_name.category_id "exptl_absorpt"@en ; + cif-:_name.linked_item_id "_exptl_absorpt.coefficient_mu"@en ; + cif-:_name.object_id "coefficient_mu_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "reciprocal_millimetres"@en ; + rdfs:subClassOf :EXPTL_ABSORPT, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl_absorpt.correction_T_max a owl:Class ; + :prefLabel "_exptl_absorpt.correction_T_max"@en ; + cif-:_alias.definition_id "['_exptl_absorpt_correction_T_max', '_exptl.absorpt_correction_T_max']"@en ; + cif-:_definition.id "_exptl_absorpt.correction_T_max"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Maximum transmission factor for the crystal and radiation applied + to the measured intensities, it includes the correction for + absorption by the specimen mount and diffractometer as well + as by the specimen itself. These values give the transmission (T) + factor by which measured intensities have been REDUCED due to + absorption. Sometimes referred to as absorption correction A or + 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" + by J.P. Glusker et al., Wiley)"""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "exptl_absorpt"@en ; + cif-:_name.object_id "correction_T_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :EXPTL_ABSORPT, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_absorpt.correction_T_min a owl:Class ; + :prefLabel "_exptl_absorpt.correction_T_min"@en ; + cif-:_alias.definition_id "['_exptl_absorpt_correction_T_min', '_exptl.absorpt_correction_T_min']"@en ; + cif-:_definition.id "_exptl_absorpt.correction_T_min"@en ; + cif-:_definition.update "2021-08-15"@en ; + cif-:_description.text """ + Minimum transmission factor for the crystal and radiation applied + to the measured intensities, it includes the correction for + absorption by the specimen mount and diffractometer as well + as by the specimen itself. These values give the transmission (T) + factor by which measured intensities have been REDUCED due to + absorption. Sometimes referred to as absorption correction A or + 1/A* (see "Crystal Structure Analysis for Chemists and Biologists" + by J.P. Glusker et al., Wiley)"""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "exptl_absorpt"@en ; + cif-:_name.object_id "correction_T_min"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :EXPTL_ABSORPT, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_absorpt.correction_type a owl:Class ; + :prefLabel "_exptl_absorpt.correction_type"@en ; + cif-:_alias.definition_id "['_exptl_absorpt_correction_type', '_exptl.absorpt_correction_type']"@en ; + cif-:_definition.id "_exptl_absorpt.correction_type"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Code identifying the absorption correction type and method. + The 'empirical' approach should NOT be used if more detailed + information on the crystal shape is available."""@en ; + cif-:_enumeration_set.detail "['Analytical from crystal shape.', 'Cylindrical.', 'Empirical from intensities.', 'Gaussian from crystal shape.', 'Integration from crystal shape.', 'Symmetry-related measurements.', 'No absorption correction applied.', 'Numerical from crystal shape.', 'Psi-scan corrections.', 'Refined from delta-F.', 'Spherical.']"@en ; + cif-:_enumeration_set.state "['analytical', 'cylinder', 'empirical', 'gaussian', 'integration', 'multi-scan', 'none', 'numerical', 'psi-scan', 'refdelf', 'sphere']"@en ; + cif-:_name.category_id "exptl_absorpt"@en ; + cif-:_name.object_id "correction_type"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :EXPTL_ABSORPT, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_exptl_absorpt.process_details a owl:Class ; + :prefLabel "_exptl_absorpt.process_details"@en ; + cif-:_alias.definition_id "['_exptl_absorpt_process_details', '_exptl.absorpt_process_details']"@en ; + cif-:_definition.id "_exptl_absorpt.process_details"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Description of the absorption correction process applied to the + measured intensities. A literature reference should be supplied + for psi-scan or multi-scan techniques."""@en ; + cif-:_description_example.case "['Tompa analytical', 'MolEN (Fair, 1990)', '(North, Phillips & Mathews, 1968)']"@en ; + cif-:_name.category_id "exptl_absorpt"@en ; + cif-:_name.object_id "process_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :EXPTL_ABSORPT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_exptl_absorpt.special_details a owl:Class ; + :prefLabel "_exptl_absorpt.special_details"@en ; + cif-:_alias.definition_id "_exptl_absorpt_special_details"@en ; + cif-:_definition.id "_exptl_absorpt.special_details"@en ; + cif-:_definition.update "2022-12-03"@en ; + cif-:_description.text """ + Details of the absorption correction process applied to the + measured intensities that cannot otherwise be given using + other data items from the EXPTL_ABSORPT category."""@en ; + cif-:_description_example.case "['\\n X-ray beam inhomogeneity and goniometer imperfection account for much\\n of the difference between estimated values of Tmin and Tmax and the\\n _exptl_absorpt_correction_ values.', '\\n Neutron linear absorption coefficient is wavelength dependent. The\\n value of 0.2216 (mm^-1^) shown in _exptl_absorpt_coefficient_mu is the\\n sample absorption coefficient for a neutron wavelength at 1.0 Å.']"@en ; + cif-:_description_example.detail "['\\n Text modified from:\\n Petty, Anthony J. et al. Computationally aided design of a high-\\n performance organic semiconductor: the development of a universal\\n crystal engineering core. Chemical Science, 2019\\n https://doi.org/10.1039/C9SC02930C\\n COD 1552381', '\\n Text modified from:\\n Lengyel, Jeff et al. Antiferroelectric Phase Transition in a\\n Proton-Transfer Salt of Squaric Acid and 2,3-Dimethylpyrazine.\\n Journal of the American Chemical Society, 2019, 141, 16279-16287\\n https://doi.org/10.1021/jacs.9b04473\\n COD 4127699']"@en ; + cif-:_name.category_id "exptl_absorpt"@en ; + cif-:_name.object_id "special_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :EXPTL_ABSORPT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_exptl_crystal.F_000 a owl:Class ; + :prefLabel "_exptl_crystal.F_000"@en ; + cif-:_alias.definition_id "_exptl_crystal_F_000"@en ; + cif-:_definition.id "_exptl_crystal.F_000"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Number of electrons in the crystal unit cell contributing to F(000). + It may contain dispersion contributions, and is calculated as + + F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ + + f~r~ = real part of the scattering factors at θ = 0 + f~i~ = imaginary part of the scattering factors at θ = 0 + + the sum is taken over each atom in the unit cell + + For X-rays, non-dispersive F(000) is a positive number and counts + the effective number of electrons in the unit cell; for neutrons, + non-dispersive F(000) (which may be negative) counts the total + nuclear scattering power in the unit cell. See + https://dictionary.iucr.org/F(000)"""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" + Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" + Else _units.code = "electrons\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "F_000"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal.colour a owl:Class ; + :prefLabel "_exptl_crystal.colour"@en ; + cif-:_alias.definition_id "_exptl_crystal_colour"@en ; + cif-:_definition.id "_exptl_crystal.colour"@en ; + cif-:_definition.update "2023-01-12"@en ; + cif-:_description.text """ + Colour description of the crystal. + + Data items from EXPTL_CRYSTAL_APPEARANCE category should be used in + preference to this item when possible."""@en ; + cif-:_description_example.case "['translucent pale green', 'dark yellow', 'metallic blue', 'red', 'colourless', 'dichroic dark purple/pale blue']"@en ; + cif-:_method.expression """ + default_value = "" + With c as exptl_crystal_appearance { + if (not Is_missing(c.general)) + default_value = c.general + if (not Is_missing(c.intensity)) { + if (len(default_value) > 0) default_value = default_value + " " + default_value = default_value + c.intensity + } + if (not Is_missing(c.hue)) { + if (len(default_value) > 0) default_value = default_value + " " + default_value = default_value + c.hue + } + } + + if (len(default_value) > 0) + _enumeration.default = default_value"""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "colour"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Text . + +:_exptl_crystal.density_diffrn a owl:Class ; + :prefLabel "_exptl_crystal.density_diffrn"@en ; + cif-:_alias.definition_id "_exptl_crystal_density_diffrn"@en ; + cif-:_definition.id "_exptl_crystal.density_diffrn"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Crystal density calculated from crystal unit cell and atomic content."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + _exptl_crystal.density_diffrn = 1.6605 * _cell.atomic_mass / _cell.volume"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "density_diffrn"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "megagrams_per_metre_cubed"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_exptl_crystal.density_diffrn_su a owl:Class ; + :prefLabel "_exptl_crystal.density_diffrn_su"@en ; + cif-:_definition.id "_exptl_crystal.density_diffrn_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _exptl_crystal.density_diffrn."""@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.linked_item_id "_exptl_crystal.density_diffrn"@en ; + cif-:_name.object_id "density_diffrn_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "megagrams_per_metre_cubed"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl_crystal.density_meas a owl:Class ; + :prefLabel "_exptl_crystal.density_meas"@en ; + cif-:_alias.definition_id "_exptl_crystal_density_meas"@en ; + cif-:_definition.id "_exptl_crystal.density_meas"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Crystal density measured using standard chemical and physical methods."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "density_meas"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "megagrams_per_metre_cubed"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal.density_meas_gt a owl:Class ; + :prefLabel "_exptl_crystal.density_meas_gt"@en ; + cif-:_alias.definition_id "_exptl_crystal_density_meas_gt"@en ; + cif-:_definition.id "_exptl_crystal.density_meas_gt"@en ; + cif-:_definition.update "2021-11-09"@en ; + cif-:_description.text """ + The value above which the density measured using standard + chemical and physical methods lies. This item is used only + when _exptl_crystal.density_meas cannot be employed. It is + intended for use in reporting information in databases and + archives which would be misleading if reported otherwise."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "density_meas_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "megagrams_per_metre_cubed"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal.density_meas_lt a owl:Class ; + :prefLabel "_exptl_crystal.density_meas_lt"@en ; + cif-:_alias.definition_id "_exptl_crystal_density_meas_lt"@en ; + cif-:_definition.id "_exptl_crystal.density_meas_lt"@en ; + cif-:_definition.update "2021-11-09"@en ; + cif-:_description.text """ + The value below which the density measured using standard + chemical and physical methods lies. This item is used only + when _exptl_crystal.density_meas cannot be employed. It is + intended for use in reporting information in databases and + archives which would be misleading if reported otherwise."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "density_meas_lt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "megagrams_per_metre_cubed"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal.density_meas_su a owl:Class ; + :prefLabel "_exptl_crystal.density_meas_su"@en ; + cif-:_alias.definition_id "['_exptl_crystal_density_meas_su', '_exptl_crystal.density_meas_esd']"@en ; + cif-:_definition.id "_exptl_crystal.density_meas_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the crystal density measured + using standard chemical and physical methods."""@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.linked_item_id "_exptl_crystal.density_meas"@en ; + cif-:_name.object_id "density_meas_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "megagrams_per_metre_cubed"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl_crystal.density_meas_temp a owl:Class ; + :prefLabel "_exptl_crystal.density_meas_temp"@en ; + cif-:_alias.definition_id "_exptl_crystal_density_meas_temp"@en ; + cif-:_definition.id "_exptl_crystal.density_meas_temp"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Temperature at which _exptl_crystal.density_meas was determined."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "density_meas_temp"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal.density_meas_temp_gt a owl:Class ; + :prefLabel "_exptl_crystal.density_meas_temp_gt"@en ; + cif-:_alias.definition_id "_exptl_crystal_density_meas_temp_gt"@en ; + cif-:_definition.id "_exptl_crystal.density_meas_temp_gt"@en ; + cif-:_definition.update "2021-11-09"@en ; + cif-:_description.text """ + Temperature above which the measured density was determined. + This item is used only when _exptl_crystal.density_meas_temp + cannot be employed. It is intended for use in reporting values + from databases which would be misleading if reported otherwise."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "density_meas_temp_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal.density_meas_temp_lt a owl:Class ; + :prefLabel "_exptl_crystal.density_meas_temp_lt"@en ; + cif-:_alias.definition_id "_exptl_crystal_density_meas_temp_lt"@en ; + cif-:_definition.id "_exptl_crystal.density_meas_temp_lt"@en ; + cif-:_definition.update "2021-11-09"@en ; + cif-:_description.text """ + Temperature below which the measured density was determined. + This item is used only when _exptl_crystal.density_meas_temp + cannot be employed. It is intended for use in reporting values + from databases which would be misleading if reported otherwise."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "density_meas_temp_lt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal.density_meas_temp_su a owl:Class ; + :prefLabel "_exptl_crystal.density_meas_temp_su"@en ; + cif-:_alias.definition_id "['_exptl_crystal_density_meas_temp_su', '_exptl_crystal.density_meas_temp_esd']"@en ; + cif-:_definition.id "_exptl_crystal.density_meas_temp_su"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Standard uncertainty of the temperature at + which _exptl_crystal.density_meas was determined."""@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.linked_item_id "_exptl_crystal.density_meas_temp"@en ; + cif-:_name.object_id "density_meas_temp_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "kelvins"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl_crystal.density_method a owl:Class ; + :prefLabel "_exptl_crystal.density_method"@en ; + cif-:_alias.definition_id "_exptl_crystal_density_method"@en ; + cif-:_definition.id "_exptl_crystal.density_method"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Description of method used to measure _exptl_crystal.density_meas."""@en ; + cif-:_description_example.case "flotation in aqueous KI"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "density_method"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_exptl_crystal.description a owl:Class ; + :prefLabel "_exptl_crystal.description"@en ; + cif-:_alias.definition_id "_exptl_crystal_description"@en ; + cif-:_definition.id "_exptl_crystal.description"@en ; + cif-:_definition.update "2021-08-18"@en ; + cif-:_description.text """ + Description of the quality and habit of the crystal. The crystal + dimensions should be provided using the exptl_crystal.size_* data items."""@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "description"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_exptl_crystal.id a owl:Class ; + :prefLabel "_exptl_crystal.id"@en ; + cif-:_alias.definition_id "_exptl_crystal_id"@en ; + cif-:_definition.id "_exptl_crystal.id"@en ; + cif-:_definition.update "2022-05-09"@en ; + cif-:_description.text """ + Code identifying a crystal."""@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Assigned, + cif-:Key, + cif-:Single, + cif-:Word . + +:_exptl_crystal.preparation a owl:Class ; + :prefLabel "_exptl_crystal.preparation"@en ; + cif-:_alias.definition_id "_exptl_crystal_preparation"@en ; + cif-:_definition.id "_exptl_crystal.preparation"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Details of crystal growth and preparation of the crystals + (e.g. mounting) prior to the intensity measurements."""@en ; + cif-:_description_example.case "mounted in an argon-filled quartz capillary"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "preparation"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_exptl_crystal.pressure_history a owl:Class ; + :prefLabel "_exptl_crystal.pressure_history"@en ; + cif-:_alias.definition_id "_exptl_crystal_pressure_history"@en ; + cif-:_definition.id "_exptl_crystal.pressure_history"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Details concerning the pressure history of the crystals."""@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "pressure_history"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_exptl_crystal.recrystallization_method a owl:Class ; + :prefLabel "_exptl_crystal.recrystallization_method"@en ; + cif-:_alias.definition_id "_exptl_crystal_recrystallization_method"@en ; + cif-:_definition.id "_exptl_crystal.recrystallization_method"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Method used to recrystallize the sample. Sufficient details should + be given for the procedure to be repeated. Temperatures, solvents, + flux or carrier gases with concentrations or pressures and ambient + atmosphere details should be given."""@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "recrystallization_method"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_exptl_crystal.size_length a owl:Class ; + :prefLabel "_exptl_crystal.size_length"@en ; + cif-:_alias.definition_id "_exptl_crystal_size_length"@en ; + cif-:_definition.id "_exptl_crystal.size_length"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + The length of needle/cylindrical crystals."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "size_length"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "millimetres"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal.size_length_su a owl:Class ; + :prefLabel "_exptl_crystal.size_length_su"@en ; + cif-:_definition.id "_exptl_crystal.size_length_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _exptl_crystal.size_length."""@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.linked_item_id "_exptl_crystal.size_length"@en ; + cif-:_name.object_id "size_length_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "millimetres"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl_crystal.size_max a owl:Class ; + :prefLabel "_exptl_crystal.size_max"@en ; + cif-:_alias.definition_id "_exptl_crystal_size_max"@en ; + cif-:_definition.id "_exptl_crystal.size_max"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + The maximum dimension of a crystal."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "size_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "millimetres"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal.size_max_su a owl:Class ; + :prefLabel "_exptl_crystal.size_max_su"@en ; + cif-:_definition.id "_exptl_crystal.size_max_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _exptl_crystal.size_max."""@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.linked_item_id "_exptl_crystal.size_max"@en ; + cif-:_name.object_id "size_max_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "millimetres"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl_crystal.size_mid a owl:Class ; + :prefLabel "_exptl_crystal.size_mid"@en ; + cif-:_alias.definition_id "_exptl_crystal_size_mid"@en ; + cif-:_definition.id "_exptl_crystal.size_mid"@en ; + cif-:_definition.update "2023-01-16"@en ; + cif-:_description.text """ + The medial dimension of a crystal."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "size_mid"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "millimetres"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal.size_mid_su a owl:Class ; + :prefLabel "_exptl_crystal.size_mid_su"@en ; + cif-:_definition.id "_exptl_crystal.size_mid_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _exptl_crystal.size_mid."""@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.linked_item_id "_exptl_crystal.size_mid"@en ; + cif-:_name.object_id "size_mid_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "millimetres"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl_crystal.size_min a owl:Class ; + :prefLabel "_exptl_crystal.size_min"@en ; + cif-:_alias.definition_id "_exptl_crystal_size_min"@en ; + cif-:_definition.id "_exptl_crystal.size_min"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + The minimum dimension of a crystal."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "size_min"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "millimetres"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal.size_min_su a owl:Class ; + :prefLabel "_exptl_crystal.size_min_su"@en ; + cif-:_definition.id "_exptl_crystal.size_min_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _exptl_crystal.size_min."""@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.linked_item_id "_exptl_crystal.size_min"@en ; + cif-:_name.object_id "size_min_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "millimetres"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl_crystal.size_rad a owl:Class ; + :prefLabel "_exptl_crystal.size_rad"@en ; + cif-:_alias.definition_id "_exptl_crystal_size_rad"@en ; + cif-:_definition.id "_exptl_crystal.size_rad"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + The radius of a spherical or cylindrical crystal."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "size_rad"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "millimetres"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal.size_rad_su a owl:Class ; + :prefLabel "_exptl_crystal.size_rad_su"@en ; + cif-:_definition.id "_exptl_crystal.size_rad_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _exptl_crystal.size_rad."""@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.linked_item_id "_exptl_crystal.size_rad"@en ; + cif-:_name.object_id "size_rad_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "millimetres"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl_crystal.thermal_history a owl:Class ; + :prefLabel "_exptl_crystal.thermal_history"@en ; + cif-:_alias.definition_id "_exptl_crystal_thermal_history"@en ; + cif-:_definition.id "_exptl_crystal.thermal_history"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Details concerning the thermal history of the crystals."""@en ; + cif-:_name.category_id "exptl_crystal"@en ; + cif-:_name.object_id "thermal_history"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_exptl_crystal_appearance.general a owl:Class ; + :prefLabel "_exptl_crystal_appearance.general"@en ; + cif-:_alias.definition_id "['_exptl_crystal_colour_lustre', '_exptl_crystal.colour_lustre']"@en ; + cif-:_definition.id "_exptl_crystal_appearance.general"@en ; + cif-:_definition.update "2021-11-04"@en ; + cif-:_description.text """ + Appearance of the crystal as prescribed state codes. Note that 'dull' + and 'clear' should no longer be used."""@en ; + cif-:_enumeration_set.state "['metallic', 'lustrous', 'transparent', 'translucent', 'opaque', 'dull', 'clear', '.']"@en ; + cif-:_name.category_id "exptl_crystal_appearance"@en ; + cif-:_name.object_id "general"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_APPEARANCE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Word . + +:_exptl_crystal_appearance.hue a owl:Class ; + :prefLabel "_exptl_crystal_appearance.hue"@en ; + cif-:_alias.definition_id "['_exptl_crystal_colour_primary', '_exptl_crystal.colour_primary']"@en ; + cif-:_definition.id "_exptl_crystal_appearance.hue"@en ; + cif-:_definition.update "2021-11-04"@en ; + cif-:_description.text """ + Colour hue of the crystals as prescribed state codes."""@en ; + cif-:_enumeration_set.detail "['[ 000, 000, 000 ]', '[ 255, 255, 255 ]', '[ 192, 192, 192 ]', '[ 192, 192, 192 ]', '[ 211, 211, 211 ]', '[ 112, 128, 144 ]', '[ 136, 139, 141 ]', '[ 000, 000, 255 ]', '[ 176, 224, 230 ]', '[ 000, 000, 205 ]', '[ 025, 025, 112 ]', '[ 000, 000, 128 ]', '[ 065, 105, 225 ]', '[ 135, 206, 235 ]', '[ 070, 130, 180 ]', '[ 064, 224, 208 ]', '[ ., ., . ]', '[ 000, 255, 255 ]', '[ 224, 255, 255 ]', '[ 000, 255, 000 ]', '[ 152, 251, 152 ]', '[ 000, 100, 000 ]', '[ 046, 139, 087 ]', '[ 050, 205, 050 ]', '[ 107, 142, 035 ]', '[ 240, 230, 140 ]', '[ 255, 255, 000 ]', '[ 255, 255, 224 ]', '[ 255, 215, 000 ]', '[ 165, 042, 042 ]', '[ 160, 082, 045 ]', '[ 245, 245, 220 ]', '[ 210, 180, 140 ]', '[ 250, 128, 114 ]', '[ 255, 160, 122 ]', '[ 233, 150, 122 ]', '[ 255, 165, 000 ]', '[ 255, 140, 000 ]', '[ 255, 000, 000 ]', '[ 255, 127, 080 ]', '[ 255, 099, 071 ]', '[ 255, 069, 000 ]', '[ 219, 112, 147 ]', '[ 176, 048, 096 ]', '[ 255, 192, 203 ]', '[ 255, 182, 193 ]', '[ 255, 020, 147 ]', '[ 255, 105, 180 ]', '[ 238, 130, 238 ]', '[ 208, 032, 144 ]', '[ 255, 000, 255 ]', '[ 148, 000, 211 ]', '[ 138, 043, 226 ]']"@en ; + cif-:_enumeration_set.state "['black', 'white', 'grey', 'gray', 'grey_light', 'grey_slate', 'grey_steel', 'blue', 'blue_light', 'blue_medium', 'blue_dark', 'blue_navy', 'blue_royal', 'blue_sky', 'blue_steel', 'turquoise', 'colourless', 'cyan', 'cyan_light', 'green', 'green_light', 'green_dark', 'green_sea', 'green_lime', 'green_olive', 'green_khaki', 'yellow', 'yellow_light', 'yellow_gold', 'brown', 'brown_sienna', 'brown_beige', 'brown_tan', 'salmon', 'salmon_light', 'salmon_dark', 'orange', 'orange_dark', 'red', 'red_coral', 'red_tomato', 'red_orange', 'red_violet', 'red_maroon', 'pink', 'pink_light', 'pink_deep', 'pink_hot', 'violet', 'violet_red', 'violet_magenta', 'violet_dark', 'violet_blue']"@en ; + cif-:_name.category_id "exptl_crystal_appearance"@en ; + cif-:_name.object_id "hue"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_APPEARANCE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Word . + +:_exptl_crystal_appearance.intensity a owl:Class ; + :prefLabel "_exptl_crystal_appearance.intensity"@en ; + cif-:_alias.definition_id "['_exptl_crystal_colour_modifier', '_exptl_crystal.colour_modifier']"@en ; + cif-:_definition.id "_exptl_crystal_appearance.intensity"@en ; + cif-:_definition.update "2021-11-04"@en ; + cif-:_description.text """ + Colour intensity of the crystal as prescribed state codes."""@en ; + cif-:_enumeration_set.state "['dark', 'light', 'intense', 'pale', 'whitish', 'blackish', 'greyish', 'grayish', 'brownish', 'reddish', 'pinkish', 'orangish', 'yellowish', 'greenish', 'bluish', '.']"@en ; + cif-:_name.category_id "exptl_crystal_appearance"@en ; + cif-:_name.object_id "intensity"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_APPEARANCE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Word . + +:_exptl_crystal_face.diffr_chi a owl:Class ; + :prefLabel "_exptl_crystal_face.diffr_chi"@en ; + cif-:_alias.definition_id "_exptl_crystal_face_diffr_chi"@en ; + cif-:_definition.id "_exptl_crystal_face.diffr_chi"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle setting when the perpendicular to the specified + crystal face is aligned along a specified direction (e.g. the + bisector of the incident and reflected beams in an optical goniometer."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "exptl_crystal_face"@en ; + cif-:_name.object_id "diffr_chi"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_FACE, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal_face.diffr_chi_su a owl:Class ; + :prefLabel "_exptl_crystal_face.diffr_chi_su"@en ; + cif-:_definition.id "_exptl_crystal_face.diffr_chi_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _exptl_crystal_face.diffr_chi."""@en ; + cif-:_name.category_id "exptl_crystal_face"@en ; + cif-:_name.linked_item_id "_exptl_crystal_face.diffr_chi"@en ; + cif-:_name.object_id "diffr_chi_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_FACE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl_crystal_face.diffr_kappa a owl:Class ; + :prefLabel "_exptl_crystal_face.diffr_kappa"@en ; + cif-:_alias.definition_id "_exptl_crystal_face_diffr_kappa"@en ; + cif-:_definition.id "_exptl_crystal_face.diffr_kappa"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle setting when the perpendicular to the specified + crystal face is aligned along a specified direction (e.g. the + bisector of the incident and reflected beams in an optical goniometer."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "exptl_crystal_face"@en ; + cif-:_name.object_id "diffr_kappa"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_FACE, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal_face.diffr_kappa_su a owl:Class ; + :prefLabel "_exptl_crystal_face.diffr_kappa_su"@en ; + cif-:_definition.id "_exptl_crystal_face.diffr_kappa_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _exptl_crystal_face.diffr_kappa."""@en ; + cif-:_name.category_id "exptl_crystal_face"@en ; + cif-:_name.linked_item_id "_exptl_crystal_face.diffr_kappa"@en ; + cif-:_name.object_id "diffr_kappa_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_FACE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl_crystal_face.diffr_phi a owl:Class ; + :prefLabel "_exptl_crystal_face.diffr_phi"@en ; + cif-:_alias.definition_id "_exptl_crystal_face_diffr_phi"@en ; + cif-:_definition.id "_exptl_crystal_face.diffr_phi"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle setting when the perpendicular to the specified + crystal face is aligned along a specified direction (e.g. the + bisector of the incident and reflected beams in an optical goniometer."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "exptl_crystal_face"@en ; + cif-:_name.object_id "diffr_phi"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_FACE, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal_face.diffr_phi_su a owl:Class ; + :prefLabel "_exptl_crystal_face.diffr_phi_su"@en ; + cif-:_definition.id "_exptl_crystal_face.diffr_phi_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _exptl_crystal_face.diffr_phi."""@en ; + cif-:_name.category_id "exptl_crystal_face"@en ; + cif-:_name.linked_item_id "_exptl_crystal_face.diffr_phi"@en ; + cif-:_name.object_id "diffr_phi_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_FACE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl_crystal_face.diffr_psi a owl:Class ; + :prefLabel "_exptl_crystal_face.diffr_psi"@en ; + cif-:_alias.definition_id "_exptl_crystal_face_diffr_psi"@en ; + cif-:_definition.id "_exptl_crystal_face.diffr_psi"@en ; + cif-:_definition.update "2013-04-15"@en ; + cif-:_description.text """ + Diffractometer angle setting when the perpendicular to the specified + crystal face is aligned along a specified direction (e.g. the + bisector of the incident and reflected beams in an optical goniometer."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "exptl_crystal_face"@en ; + cif-:_name.object_id "diffr_psi"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_FACE, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal_face.diffr_psi_su a owl:Class ; + :prefLabel "_exptl_crystal_face.diffr_psi_su"@en ; + cif-:_definition.id "_exptl_crystal_face.diffr_psi_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _exptl_crystal_face.diffr_psi."""@en ; + cif-:_name.category_id "exptl_crystal_face"@en ; + cif-:_name.linked_item_id "_exptl_crystal_face.diffr_psi"@en ; + cif-:_name.object_id "diffr_psi_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_FACE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_exptl_crystal_face.hkl a owl:Class ; + :prefLabel "_exptl_crystal_face.hkl"@en ; + cif-:_definition.id "_exptl_crystal_face.hkl"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Miller indices of the crystal face."""@en ; + cif-:_method.expression """ + With f as exptl_crystal_face + + _exptl_crystal_face.hkl = [f.index_h, f.index_h, f.index_l]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "exptl_crystal_face"@en ; + cif-:_name.object_id "hkl"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_FACE, + cif-:Derived, + cif-:Integer, + cif-:Matrix, + cif-:Number . + +:_exptl_crystal_face.index_h a owl:Class ; + :prefLabel "_exptl_crystal_face.index_h"@en ; + cif-:_alias.definition_id "_exptl_crystal_face_index_h"@en ; + cif-:_definition.id "_exptl_crystal_face.index_h"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "exptl_crystal_face"@en ; + cif-:_name.object_id "index_h"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_FACE, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal_face.index_k a owl:Class ; + :prefLabel "_exptl_crystal_face.index_k"@en ; + cif-:_alias.definition_id "_exptl_crystal_face_index_k"@en ; + cif-:_definition.id "_exptl_crystal_face.index_k"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "exptl_crystal_face"@en ; + cif-:_name.object_id "index_k"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_FACE, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal_face.index_l a owl:Class ; + :prefLabel "_exptl_crystal_face.index_l"@en ; + cif-:_alias.definition_id "_exptl_crystal_face_index_l"@en ; + cif-:_definition.id "_exptl_crystal_face.index_l"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "exptl_crystal_face"@en ; + cif-:_name.object_id "index_l"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_FACE, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal_face.perp_dist a owl:Class ; + :prefLabel "_exptl_crystal_face.perp_dist"@en ; + cif-:_alias.definition_id "_exptl_crystal_face_perp_dist"@en ; + cif-:_definition.id "_exptl_crystal_face.perp_dist"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Perpendicular distance of face to the centre of rotation of the crystal."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "exptl_crystal_face"@en ; + cif-:_name.object_id "perp_dist"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "millimetres"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_FACE, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_exptl_crystal_face.perp_dist_su a owl:Class ; + :prefLabel "_exptl_crystal_face.perp_dist_su"@en ; + cif-:_definition.id "_exptl_crystal_face.perp_dist_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _exptl_crystal_face.perp_dist."""@en ; + cif-:_name.category_id "exptl_crystal_face"@en ; + cif-:_name.linked_item_id "_exptl_crystal_face.perp_dist"@en ; + cif-:_name.object_id "perp_dist_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "millimetres"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL_FACE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_function.AtomType a owl:Class ; + :prefLabel "_function.AtomType"@en ; + cif-:_definition.id "_function.AtomType"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + The function + r = AtomType( s ) + + returns an atom type symbol (element name) from the atom site label."""@en ; + cif-:_method.expression """ + Function AtomType( s :[Single, Word]) { # atom label + + m = Len(s) + n = 1 + If (m > 1 and s[1] not in '0123456789') n = 2 + If (m > 2 and s[2] in '+-' ) n = 3 + If (m > 3 and s[3] in '+-' ) n = 4 + + AtomType = s[0:n] + }"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "function"@en ; + cif-:_name.object_id "AtomType"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :FUNCTION, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_function.Closest a owl:Class ; + :prefLabel "_function.Closest"@en ; + cif-:_definition.id "_function.Closest"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + The function + d = Closest( v, w ) + + returns the cell translation vector required to obtain the + closest cell-translated occurrence of the vector V to the vector + W."""@en ; + cif-:_method.expression """ + Function Closest( v :[Matrix, Real], # coord vector to be cell translated + w :[Matrix, Real]) { # target vector + + d = v - w + Closest = Int( Mod( 99.5 + d, 1.0 ) - d ) + }"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "function"@en ; + cif-:_name.object_id "Closest"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :FUNCTION, + cif-:Derived, + cif-:Matrix, + cif-:Number, + cif-:Real . + +:_function.SeitzFromJones a owl:Class ; + :prefLabel "_function.SeitzFromJones"@en ; + cif-:_definition.id "_function.SeitzFromJones"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The function + s = SeitzFromJones( j ) + + returns a 4x4 Seitz matrix from the Jones faithful representation of + the equivalent position which is a character string e.g. 1/2+x,-x,z."""@en ; + cif-:_method.expression """ + Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation + + joneschrs = "123456xyz/,+- " + s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]]) + axis = 0 + sign = 1 + inum = 0 + + do i=0,Len(j)-1 { + c = j[i] + If (c not in joneschrs) dummy = print('illegal char in symmetry xyz') + + If (c == ' ') Next + If (c == ',') { + axis += 1 + inum = 0 + sign = 1 + } + Else If (c == '+') sign = +1 + Else If (c == '-') sign = -1 + Else If (c == 'x') s[axis,0] = sign + Else If (c == 'y') s[axis,1] = sign + Else If (c == 'z') s[axis,2] = sign + Else { + If (inum == 0) m = AtoI(c) + If (inum == 1 and c != '/') dummy = print('illegal num in + symmetry xyz') If (inum == 2) { + n = AtoI(c) + If(n == 5) dummy = print('illegal translation in symmetry + xyz') s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.) + sign = 1 + } + inum += 1 + } } + SeitzFromJones = s + }"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "function"@en ; + cif-:_name.object_id "SeitzFromJones"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[4,4]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :FUNCTION, + cif-:Derived, + cif-:Matrix, + cif-:Number, + cif-:Real . + +:_function.SymEquiv a owl:Class ; + :prefLabel "_function.SymEquiv"@en ; + cif-:_definition.id "_function.SymEquiv"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The function + xyz' = SymEquiv( symop, xyz ) + + returns a fractional coordinate vector xyz' which is input vector + xyz transformed by the input symop 'n_pqr' applied to the symmetry + equivalent matrix extracted from the category SPACE_GROUP_SYMOP."""@en ; + cif-:_method.expression """ + Function SymEquiv( c :[Single, Symop], # symop string n_pqr + x :[Matrix, Real] ){ # fract coordinate vector + + s = space_group_symop [ SymKey( c ) ] + SymEquiv = s.R * x + s.T + SymLat( c ) + }"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "function"@en ; + cif-:_name.object_id "SymEquiv"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :FUNCTION, + cif-:Derived, + cif-:Matrix, + cif-:Number, + cif-:Real . + +:_function.SymKey a owl:Class ; + :prefLabel "_function.SymKey"@en ; + cif-:_definition.id "_function.SymKey"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The function + m = SymKey( s ) + + returns an integer index to the Seitz matrices from the character + string of the form 'n_pqr'."""@en ; + cif-:_enumeration.range "1:192"@en ; + cif-:_method.expression """ + Function SymKey( s :[Single, Symop]) { # symop string + + If (s == '.') n = 1 + Else n = AtoI(s[0]) + + SymKey = n # index from 1 + }"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "function"@en ; + cif-:_name.object_id "SymKey"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :FUNCTION, + cif-:Derived, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_function.SymLat a owl:Class ; + :prefLabel "_function.SymLat"@en ; + cif-:_definition.id "_function.SymLat"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The function + v = SymLat( s ) + + returns a vector of the cell translations applied to the coordinates + from the character string of the form 'n_pqr'. i.e. p-5, q-5, r-5."""@en ; + cif-:_method.expression """ + Function SymLat( s :[Single, Symop]) { # symop string + + If (s[0] == ' ') v = [ 5, 5, 5 ] + Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ] + + SymLat = v - 5 + }"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "function"@en ; + cif-:_name.object_id "SymLat"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :FUNCTION, + cif-:Derived, + cif-:Integer, + cif-:Matrix, + cif-:Number . + +:_function.Symop a owl:Class ; + :prefLabel "_function.Symop"@en ; + cif-:_definition.id "_function.Symop"@en ; + cif-:_definition.update "2006-06-30"@en ; + cif-:_description.text """ + The function + s = Symop( n, t ) + + returns a character string of the form 'n_pqr' where n is the + symmetry equivalent site number and [p,q,r] is the cell translation + vector PLUS [5,5,5]."""@en ; + cif-:_method.expression """ + Function Symop( n :[Single, Integer], # symmetry equivalent site number + t :[List , Integer]) { # cell translation vector + + d = t + 5 + Symop = repr(n) + '_' + repr(d[0]) + repr(d[1]) + repr(d[2]) + }"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "function"@en ; + cif-:_name.object_id "Symop"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :FUNCTION, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_geom.bond_distance_incr a owl:Class ; + :prefLabel "_geom.bond_distance_incr"@en ; + cif-:_definition.id "_geom.bond_distance_incr"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Increment added to the bond radii for the atomic species to + specify the maximum permitted "bonded" distance between two + atom sites."""@en ; + cif-:_name.category_id "geom"@en ; + cif-:_name.object_id "bond_distance_incr"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_geom.bond_distance_min a owl:Class ; + :prefLabel "_geom.bond_distance_min"@en ; + cif-:_definition.id "_geom.bond_distance_min"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Minimum permitted "bonded" distance between two atom sites."""@en ; + cif-:_name.category_id "geom"@en ; + cif-:_name.object_id "bond_distance_min"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_geom.contact_distance_incr a owl:Class ; + :prefLabel "_geom.contact_distance_incr"@en ; + cif-:_definition.id "_geom.contact_distance_incr"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Increment added to the bond radii for the atomic species to + specify the maximum permitted "contact" distance between two + "non-bonded" atom sites."""@en ; + cif-:_name.category_id "geom"@en ; + cif-:_name.object_id "contact_distance_incr"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_geom.contact_distance_min a owl:Class ; + :prefLabel "_geom.contact_distance_min"@en ; + cif-:_definition.id "_geom.contact_distance_min"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Minimum permitted "contact" distance between two "non-bonded" atom sites."""@en ; + cif-:_name.category_id "geom"@en ; + cif-:_name.object_id "contact_distance_min"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_geom.special_details a owl:Class ; + :prefLabel "_geom.special_details"@en ; + cif-:_alias.definition_id "['_geom_special_details', '_geom.details']"@en ; + cif-:_definition.id "_geom.special_details"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Description of geometry information not covered by the existing data + names in the geometry categories, such as least-squares planes."""@en ; + cif-:_name.category_id "geom"@en ; + cif-:_name.object_id "special_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :GEOM, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_geom_angle.atom_site_label_1 a owl:Class ; + :prefLabel "_geom_angle.atom_site_label_1"@en ; + cif-:_alias.definition_id "['_geom_angle_atom_site_label_1', '_geom_angle.atom_site_id_1']"@en ; + cif-:_definition.id "_geom_angle.atom_site_label_1"@en ; + cif-:_definition.update "2021-10-25"@en ; + cif-:_description.text """ + This label is a unique identifier for a particular site in the + asymmetric unit of the crystal unit cell."""@en ; + cif-:_name.category_id "geom_angle"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "atom_site_label_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_ANGLE, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_geom_angle.atom_site_label_2 a owl:Class ; + :prefLabel "_geom_angle.atom_site_label_2"@en ; + cif-:_alias.definition_id "['_geom_angle_atom_site_label_2', '_geom_angle.atom_site_id_2']"@en ; + cif-:_definition.id "_geom_angle.atom_site_label_2"@en ; + cif-:_definition.update "2019-04-03"@en ; + cif-:_description.text """ + The unique identifier for the vertex atom of the angle."""@en ; + cif-:_name.category_id "geom_angle"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "atom_site_label_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_ANGLE, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_geom_angle.atom_site_label_3 a owl:Class ; + :prefLabel "_geom_angle.atom_site_label_3"@en ; + cif-:_alias.definition_id "['_geom_angle_atom_site_label_3', '_geom_angle.atom_site_id_3']"@en ; + cif-:_definition.id "_geom_angle.atom_site_label_3"@en ; + cif-:_definition.update "2021-10-25"@en ; + cif-:_description.text """ + This label is a unique identifier for a particular site in the + asymmetric unit of the crystal unit cell."""@en ; + cif-:_name.category_id "geom_angle"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "atom_site_label_3"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_ANGLE, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_geom_angle.distances a owl:Class ; + :prefLabel "_geom_angle.distances"@en ; + cif-:_definition.id "_geom_angle.distances"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + The pair of distances between sites 1 - 2 and 2 - 3."""@en ; + cif-:_name.category_id "geom_angle"@en ; + cif-:_name.object_id "distances"@en ; + cif-:_type.container "List"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[2]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM_ANGLE, + cif-:Derived, + cif-:List, + cif-:Measurand, + cif-:Real . + +:_geom_angle.distances_su a owl:Class ; + :prefLabel "_geom_angle.distances_su"@en ; + cif-:_definition.id "_geom_angle.distances_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _geom_angle.distances."""@en ; + cif-:_name.category_id "geom_angle"@en ; + cif-:_name.linked_item_id "_geom_angle.distances"@en ; + cif-:_name.object_id "distances_su"@en ; + cif-:_type.container "List"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[2]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM_ANGLE, + cif-:List, + cif-:Real, + cif-:Related, + cif-:SU . + +:_geom_angle.id a owl:Class ; + :prefLabel "_geom_angle.id"@en ; + cif-:_definition.id "_geom_angle.id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + An arbitrary, unique identifier for the angle formed by the three atoms."""@en ; + cif-:_name.category_id "geom_angle"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_ANGLE, + cif-:Derived, + cif-:Key, + cif-:Single, + cif-:Word . + +:_geom_angle.publ_flag a owl:Class ; + :prefLabel "_geom_angle.publ_flag"@en ; + cif-:_alias.definition_id "_geom_angle_publ_flag"@en ; + cif-:_definition.id "_geom_angle.publ_flag"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Code signals if the angle is referred to in a publication or + should be placed in a table of significant angles."""@en ; + cif-:_enumeration.default "no"@en ; + cif-:_enumeration_set.detail "['Do not include angle in special list.', 'Abbreviation for \"no\".', 'Do include angle in special list.', 'Abbreviation for \"yes\".']"@en ; + cif-:_enumeration_set.state "['no', 'n', 'yes', 'y']"@en ; + cif-:_name.category_id "geom_angle"@en ; + cif-:_name.object_id "publ_flag"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_ANGLE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_geom_angle.site_symmetry_1 a owl:Class ; + :prefLabel "_geom_angle.site_symmetry_1"@en ; + cif-:_alias.definition_id "_geom_angle_site_symmetry_1"@en ; + cif-:_definition.id "_geom_angle.site_symmetry_1"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "geom_angle"@en ; + cif-:_name.object_id "site_symmetry_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_ANGLE, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_geom_angle.site_symmetry_2 a owl:Class ; + :prefLabel "_geom_angle.site_symmetry_2"@en ; + cif-:_alias.definition_id "_geom_angle_site_symmetry_2"@en ; + cif-:_definition.id "_geom_angle.site_symmetry_2"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "geom_angle"@en ; + cif-:_name.object_id "site_symmetry_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_ANGLE, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_geom_angle.site_symmetry_3 a owl:Class ; + :prefLabel "_geom_angle.site_symmetry_3"@en ; + cif-:_alias.definition_id "_geom_angle_site_symmetry_3"@en ; + cif-:_definition.id "_geom_angle.site_symmetry_3"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "geom_angle"@en ; + cif-:_name.object_id "site_symmetry_3"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_ANGLE, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_geom_angle.value a owl:Class ; + :prefLabel "_geom_angle.value"@en ; + cif-:_alias.definition_id "_geom_angle"@en ; + cif-:_definition.id "_geom_angle.value"@en ; + cif-:_definition.update "2020-03-13"@en ; + cif-:_description.text """ + Angle defined by the atoms located at atom_site_x/site_symmetry_x for + x = 1,2,3. The vertex atom is at site x = 2."""@en ; + cif-:_enumeration.range "0.0:180.0"@en ; + cif-:_method.expression """ + With a as geom_angle + xc = List() + bundle = [[a.site_symmetry_1,a.atom_site_label_1], + [a.site_symmetry_2,a.atom_site_label_2], + [a.site_symmetry_3.a.atom_site_label_3]] + for symop,label in bundle { + xf = SymEquiv(symop, _atom_site[label].fract_xyz) + xc ++= _atom_sites_Cartn_transform.matrix * xf + } + v1,v2 = xc[0]-xc[1], xc[2]-xc[1] + + _geom_angle.value = Acosd ( v1 * v2 / ( Norm (v1) * Norm (v2) ) )"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "geom_angle"@en ; + cif-:_name.object_id "value"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :GEOM_ANGLE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_geom_angle.value_su a owl:Class ; + :prefLabel "_geom_angle.value_su"@en ; + cif-:_alias.definition_id "['_geom_angle_su', '_geom_angle.value_esd']"@en ; + cif-:_definition.id "_geom_angle.value_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the angle defined by + the sites identified by _geom_angle.id."""@en ; + cif-:_name.category_id "geom_angle"@en ; + cif-:_name.linked_item_id "_geom_angle.value"@en ; + cif-:_name.object_id "value_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :GEOM_ANGLE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_geom_bond.atom_site_label_1 a owl:Class ; + :prefLabel "_geom_bond.atom_site_label_1"@en ; + cif-:_alias.definition_id "['_geom_bond_atom_site_label_1', '_geom_bond.atom_site_id_1']"@en ; + cif-:_definition.id "_geom_bond.atom_site_label_1"@en ; + cif-:_definition.update "2021-10-25"@en ; + cif-:_description.text """ + This label is a unique identifier for a particular site in the + asymmetric unit of the crystal unit cell."""@en ; + cif-:_name.category_id "geom_bond"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "atom_site_label_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_BOND, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_geom_bond.atom_site_label_2 a owl:Class ; + :prefLabel "_geom_bond.atom_site_label_2"@en ; + cif-:_alias.definition_id "['_geom_bond_atom_site_label_2', '_geom_bond.atom_site_id_2']"@en ; + cif-:_definition.id "_geom_bond.atom_site_label_2"@en ; + cif-:_definition.update "2021-10-25"@en ; + cif-:_description.text """ + This label is a unique identifier for a particular site in the + asymmetric unit of the crystal unit cell."""@en ; + cif-:_name.category_id "geom_bond"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "atom_site_label_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_BOND, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_geom_bond.distance a owl:Class ; + :prefLabel "_geom_bond.distance"@en ; + cif-:_alias.definition_id "['_geom_bond_distance', '_geom_bond.dist']"@en ; + cif-:_definition.id "_geom_bond.distance"@en ; + cif-:_definition.update "2012-12-14"@en ; + cif-:_description.text """ + Intramolecular bond distance between the sites identified + by _geom_bond.id"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + With b as geom_bond + + xc = List() + + For [label,symop] in [[b.atom_site_label_1,b.site_symmetry_1], + [b.atom_site_label_2,b.site_symmetry_2]] { + + xf = SymEquiv(symop, _atom_site[label].fract_xyz) + + xc ++= _atom_sites_Cartn_transform.matrix * xf + } + _geom_bond.distance = Norm ( xc[0] - xc[1] )"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "geom_bond"@en ; + cif-:_name.object_id "distance"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM_BOND, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_geom_bond.distance_su a owl:Class ; + :prefLabel "_geom_bond.distance_su"@en ; + cif-:_alias.definition_id "['_geom_bond_distance_su', '_geom_bond.dist_esd']"@en ; + cif-:_definition.id "_geom_bond.distance_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the intramolecular bond distance + between the sites identified by _geom_bond.id."""@en ; + cif-:_name.category_id "geom_bond"@en ; + cif-:_name.linked_item_id "_geom_bond.distance"@en ; + cif-:_name.object_id "distance_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM_BOND, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_geom_bond.id a owl:Class ; + :prefLabel "_geom_bond.id"@en ; + cif-:_definition.id "_geom_bond.id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Unique identifier for the bond."""@en ; + cif-:_name.category_id "geom_bond"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_BOND, + cif-:Derived, + cif-:Key, + cif-:Single, + cif-:Word . + +:_geom_bond.multiplicity a owl:Class ; + :prefLabel "_geom_bond.multiplicity"@en ; + cif-:_alias.definition_id "_geom_bond_multiplicity"@en ; + cif-:_definition.id "_geom_bond.multiplicity"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The number of times the given bond appears in the environment + of the atoms labelled _geom_bond.atom_site_label_1. In cases + where the full list of bonds is given, one of the series of + equivalent bonds may be assigned the appropriate multiplicity + while the others are assigned a value of 0."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "geom_bond"@en ; + cif-:_name.object_id "multiplicity"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :GEOM_BOND, + cif-:Derived, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_geom_bond.publ_flag a owl:Class ; + :prefLabel "_geom_bond.publ_flag"@en ; + cif-:_alias.definition_id "_geom_bond_publ_flag"@en ; + cif-:_definition.id "_geom_bond.publ_flag"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + This code signals whether the angle is referred to in a + publication or should be placed in a table of significant angles."""@en ; + cif-:_enumeration.default "no"@en ; + cif-:_enumeration_set.detail "['Do not include bond in special list.', 'Abbreviation for \"no\".', 'Do include bond in special list.', 'Abbreviation for \"yes\".']"@en ; + cif-:_enumeration_set.state "['no', 'n', 'yes', 'y']"@en ; + cif-:_name.category_id "geom_bond"@en ; + cif-:_name.object_id "publ_flag"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_BOND, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_geom_bond.site_symmetry_1 a owl:Class ; + :prefLabel "_geom_bond.site_symmetry_1"@en ; + cif-:_alias.definition_id "_geom_bond_site_symmetry_1"@en ; + cif-:_definition.id "_geom_bond.site_symmetry_1"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "geom_bond"@en ; + cif-:_name.object_id "site_symmetry_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_BOND, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_geom_bond.site_symmetry_2 a owl:Class ; + :prefLabel "_geom_bond.site_symmetry_2"@en ; + cif-:_alias.definition_id "_geom_bond_site_symmetry_2"@en ; + cif-:_definition.id "_geom_bond.site_symmetry_2"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "geom_bond"@en ; + cif-:_name.object_id "site_symmetry_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_BOND, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_geom_bond.valence a owl:Class ; + :prefLabel "_geom_bond.valence"@en ; + cif-:_alias.definition_id "_geom_bond_valence"@en ; + cif-:_definition.id "_geom_bond.valence"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Bond valence calculated from the bond distance."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "geom_bond"@en ; + cif-:_name.object_id "valence"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "electrons"@en ; + rdfs:subClassOf :GEOM_BOND, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_geom_bond.valence_su a owl:Class ; + :prefLabel "_geom_bond.valence_su"@en ; + cif-:_definition.id "_geom_bond.valence_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _geom_bond.valence."""@en ; + cif-:_name.category_id "geom_bond"@en ; + cif-:_name.linked_item_id "_geom_bond.valence"@en ; + cif-:_name.object_id "valence_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "electrons"@en ; + rdfs:subClassOf :GEOM_BOND, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_geom_contact.atom_site_label_1 a owl:Class ; + :prefLabel "_geom_contact.atom_site_label_1"@en ; + cif-:_alias.definition_id "['_geom_contact_atom_site_label_1', '_geom_contact.atom_site_id_1']"@en ; + cif-:_definition.id "_geom_contact.atom_site_label_1"@en ; + cif-:_definition.update "2021-10-25"@en ; + cif-:_description.text """ + This label is a unique identifier for a particular site in the + asymmetric unit of the crystal unit cell."""@en ; + cif-:_name.category_id "geom_contact"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "atom_site_label_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_CONTACT, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_geom_contact.atom_site_label_2 a owl:Class ; + :prefLabel "_geom_contact.atom_site_label_2"@en ; + cif-:_alias.definition_id "['_geom_contact_atom_site_label_2', '_geom_contact.atom_site_id_2']"@en ; + cif-:_definition.id "_geom_contact.atom_site_label_2"@en ; + cif-:_definition.update "2021-10-25"@en ; + cif-:_description.text """ + This label is a unique identifier for a particular site in the + asymmetric unit of the crystal unit cell."""@en ; + cif-:_name.category_id "geom_contact"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "atom_site_label_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_CONTACT, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_geom_contact.distance a owl:Class ; + :prefLabel "_geom_contact.distance"@en ; + cif-:_alias.definition_id "['_geom_contact_distance', '_geom_contact.dist']"@en ; + cif-:_definition.id "_geom_contact.distance"@en ; + cif-:_definition.update "2019-07-25"@en ; + cif-:_description.text """ + Intermolecular distance between the atomic sites identified + by _geom_contact.id"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + With c as geom_contact + + xc = List() + + For [label,symop] in [[c.atom_site_label_1,c.site_symmetry_1, + c.atom_site_label_2,c.site_symmetry_2]] { + + xf = SymEquiv(symop, _atom_site[label].fract_xyz) + + xc ++= _atom_sites_Cartn_transform.matrix * xf + } + _geom_contact.distance = Norm ( xc[0] - xc[1] )"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "geom_contact"@en ; + cif-:_name.object_id "distance"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM_CONTACT, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_geom_contact.distance_su a owl:Class ; + :prefLabel "_geom_contact.distance_su"@en ; + cif-:_alias.definition_id "['_geom_contact_distance_su', '_geom_contact.dist_esd']"@en ; + cif-:_definition.id "_geom_contact.distance_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the intermolecular distance between + the atomic sites identified by _geom_contact.id."""@en ; + cif-:_name.category_id "geom_contact"@en ; + cif-:_name.linked_item_id "_geom_contact.distance"@en ; + cif-:_name.object_id "distance_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM_CONTACT, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_geom_contact.id a owl:Class ; + :prefLabel "_geom_contact.id"@en ; + cif-:_definition.id "_geom_contact.id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + An identifier for the contact that is unique within the loop."""@en ; + cif-:_name.category_id "geom_contact"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_CONTACT, + cif-:Derived, + cif-:Key, + cif-:Single, + cif-:Word . + +:_geom_contact.publ_flag a owl:Class ; + :prefLabel "_geom_contact.publ_flag"@en ; + cif-:_alias.definition_id "_geom_contact_publ_flag"@en ; + cif-:_definition.id "_geom_contact.publ_flag"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + This code signals whether the contact distance is referred to + in a publication or should be placed in a list of significant + contact distances."""@en ; + cif-:_enumeration.default "no"@en ; + cif-:_enumeration_set.detail "['Do not include distance in special list.', 'Abbreviation for \"no\".', 'Do include distance in special list.', 'Abbreviation for \"yes\".']"@en ; + cif-:_enumeration_set.state "['no', 'n', 'yes', 'y']"@en ; + cif-:_name.category_id "geom_contact"@en ; + cif-:_name.object_id "publ_flag"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_CONTACT, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_geom_contact.site_symmetry_1 a owl:Class ; + :prefLabel "_geom_contact.site_symmetry_1"@en ; + cif-:_alias.definition_id "_geom_contact_site_symmetry_1"@en ; + cif-:_definition.id "_geom_contact.site_symmetry_1"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "geom_contact"@en ; + cif-:_name.object_id "site_symmetry_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_CONTACT, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_geom_contact.site_symmetry_2 a owl:Class ; + :prefLabel "_geom_contact.site_symmetry_2"@en ; + cif-:_alias.definition_id "_geom_contact_site_symmetry_2"@en ; + cif-:_definition.id "_geom_contact.site_symmetry_2"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "geom_contact"@en ; + cif-:_name.object_id "site_symmetry_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_CONTACT, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_geom_hbond.angle_DHA a owl:Class ; + :prefLabel "_geom_hbond.angle_DHA"@en ; + cif-:_alias.definition_id "_geom_hbond_angle_DHA"@en ; + cif-:_definition.id "_geom_hbond.angle_DHA"@en ; + cif-:_definition.update "2020-03-13"@en ; + cif-:_description.text """ + Angle subtended by the sites identified by _geom_hbond.id. + The hydrogen at site H is at the apex of the angle."""@en ; + cif-:_enumeration.range "0.0:180.0"@en ; + cif-:_method.expression """ + With a as geom_hbond + + xc = List() + + bundle = [[ a.atom_site_label_D, a.site_symmetry_D ], + [ a.atom_site_label_H, a.site_symmetry_H ], + [ a.atom_site_label_A, a.site_symmetry_A ]] + For [label,symop] in bundle { + + xf = SymEquiv(symop, _atom_site[label].fract_xyz) + + xc ++= _atom_sites_Cartn_transform.matrix * xf + } + v1,v2 = xc[0]-xc[1], xc[2]-xc[1] + + _geom_hbond.angle_DHA = Acosd ( v1 * v2 / ( Norm (v1) * Norm (v2) ) )"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.object_id "angle_DHA"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_geom_hbond.angle_DHA_su a owl:Class ; + :prefLabel "_geom_hbond.angle_DHA_su"@en ; + cif-:_alias.definition_id "['_geom_hbond_angle_DHA_su', '_geom_hbond.angle_DHA_esd']"@en ; + cif-:_definition.id "_geom_hbond.angle_DHA_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the angle subtended by the sites identified + by _geom_hbond.id. The hydrogen at site H is at the apex of the angle."""@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.linked_item_id "_geom_hbond.angle_DHA"@en ; + cif-:_name.object_id "angle_DHA_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_geom_hbond.atom_site_label_A a owl:Class ; + :prefLabel "_geom_hbond.atom_site_label_A"@en ; + cif-:_alias.definition_id "['_geom_hbond_atom_site_label_A', '_geom_hbond.atom_site_id_A']"@en ; + cif-:_definition.id "_geom_hbond.atom_site_label_A"@en ; + cif-:_definition.update "2021-10-25"@en ; + cif-:_description.text """ + This label is a unique identifier for a particular site in the + asymmetric unit of the crystal unit cell."""@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "atom_site_label_A"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_geom_hbond.atom_site_label_D a owl:Class ; + :prefLabel "_geom_hbond.atom_site_label_D"@en ; + cif-:_alias.definition_id "['_geom_hbond_atom_site_label_D', '_geom_hbond.atom_site_id_D']"@en ; + cif-:_definition.id "_geom_hbond.atom_site_label_D"@en ; + cif-:_definition.update "2021-10-25"@en ; + cif-:_description.text """ + This label is a unique identifier for a particular site in the + asymmetric unit of the crystal unit cell."""@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "atom_site_label_D"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_geom_hbond.atom_site_label_H a owl:Class ; + :prefLabel "_geom_hbond.atom_site_label_H"@en ; + cif-:_alias.definition_id "['_geom_hbond_atom_site_label_H', '_geom_hbond.atom_site_id_H']"@en ; + cif-:_definition.id "_geom_hbond.atom_site_label_H"@en ; + cif-:_definition.update "2021-10-25"@en ; + cif-:_description.text """ + This label is a unique identifier for a particular site in the + asymmetric unit of the crystal unit cell."""@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "atom_site_label_H"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_geom_hbond.distance_DA a owl:Class ; + :prefLabel "_geom_hbond.distance_DA"@en ; + cif-:_alias.definition_id "['_geom_hbond_distance_DA', '_geom_hbond.dist_DA']"@en ; + cif-:_definition.id "_geom_hbond.distance_DA"@en ; + cif-:_definition.update "2012-12-14"@en ; + cif-:_description.text """ + The set of data items which specify the distance between the + three atom sites identified by _geom_hbond.id."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + with g as geom_hbond + l,s = g.atom_site_label_D, g.site_symmetry_D + d_pos = SymEquiv(s, _atom_site[l].fract_xyz) + d_pos = _atom_sites_Cartn_transform.matrix * d_pos + l,s = g.atom_site_label_A,g.site_symmetry_A + a_pos = SymEquiv(s, _atom_site[l].fract_xyz) + a_pos = _atom_sites_Cartn_transform.matrix * a_pos + _geom_hbond.distance_DA = Norm ( a_pos - d_pos )"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.object_id "distance_DA"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_geom_hbond.distance_DA_su a owl:Class ; + :prefLabel "_geom_hbond.distance_DA_su"@en ; + cif-:_alias.definition_id "['_geom_hbond_distance_DA_su', '_geom_hbond.dist_DA_esd']"@en ; + cif-:_definition.id "_geom_hbond.distance_DA_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the set of data items which specify + the distance between the three atom sites identified by _geom_hbond.id."""@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.linked_item_id "_geom_hbond.distance_DA"@en ; + cif-:_name.object_id "distance_DA_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_geom_hbond.distance_DH a owl:Class ; + :prefLabel "_geom_hbond.distance_DH"@en ; + cif-:_alias.definition_id "['_geom_hbond_distance_DH', '_geom_hbond.dist_DH']"@en ; + cif-:_definition.id "_geom_hbond.distance_DH"@en ; + cif-:_definition.update "2012-12-14"@en ; + cif-:_description.text """ + The set of data items which specify the distance between the + three atom sites identified by _geom_hbond.id."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + with g as geom_hbond + l,s = g.atom_site_label_D, g.site_symmetry_D + d_pos = SymEquiv(s, _atom_site[l].fract_xyz) + d_pos = _atom_sites_Cartn_transform.matrix * d_pos + l,s = g.atom_site_label_H,g.site_symmetry_H + h_pos = SymEquiv(s, _atom_site[l].fract_xyz) + h_pos = _atom_sites_Cartn_transform.matrix * h_pos + _geom_hbond.distance_DH = Norm ( h_pos - d_pos )"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.object_id "distance_DH"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_geom_hbond.distance_DH_su a owl:Class ; + :prefLabel "_geom_hbond.distance_DH_su"@en ; + cif-:_alias.definition_id "['_geom_hbond_distance_DH_su', '_geom_hbond.dist_DH_esd']"@en ; + cif-:_definition.id "_geom_hbond.distance_DH_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the set of data items which specify + the distance between the three atom sites identified by _geom_hbond.id."""@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.linked_item_id "_geom_hbond.distance_DH"@en ; + cif-:_name.object_id "distance_DH_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_geom_hbond.distance_HA a owl:Class ; + :prefLabel "_geom_hbond.distance_HA"@en ; + cif-:_alias.definition_id "['_geom_hbond_distance_HA', '_geom_hbond.dist_HA']"@en ; + cif-:_definition.id "_geom_hbond.distance_HA"@en ; + cif-:_definition.update "2012-12-14"@en ; + cif-:_description.text """ + The set of data items which specify the distance between the + three atom sites identified by _geom_hbond.id."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + with g as geom_hbond + l,s = g.atom_site_label_A, g.site_symmetry_A + a_pos = SymEquiv(s, _atom_site[l].fract_xyz) + a_pos = _atom_sites_Cartn_transform.matrix * a_pos + l,s = g.atom_site_label_H,g.site_symmetry_H + h_pos = SymEquiv(s, _atom_site[l].fract_xyz) + h_pos = _atom_sites_Cartn_transform.matrix * h_pos + _geom_hbond.distance_HA = Norm ( h_pos - a_pos )"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.object_id "distance_HA"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_geom_hbond.distance_HA_su a owl:Class ; + :prefLabel "_geom_hbond.distance_HA_su"@en ; + cif-:_alias.definition_id "['_geom_hbond_distance_HA_su', '_geom_hbond.dist_HA_esd']"@en ; + cif-:_definition.id "_geom_hbond.distance_HA_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the set of data items which specify + the distance between the three atom sites identified by _geom_hbond.id."""@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.linked_item_id "_geom_hbond.distance_HA"@en ; + cif-:_name.object_id "distance_HA_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_geom_hbond.id a owl:Class ; + :prefLabel "_geom_hbond.id"@en ; + cif-:_definition.id "_geom_hbond.id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + An identifier for the hydrogen bond that is unique within the loop."""@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Derived, + cif-:Key, + cif-:Single, + cif-:Word . + +:_geom_hbond.publ_flag a owl:Class ; + :prefLabel "_geom_hbond.publ_flag"@en ; + cif-:_alias.definition_id "_geom_hbond_publ_flag"@en ; + cif-:_definition.id "_geom_hbond.publ_flag"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + This code signals whether the hydrogen-bond information + is referred to in a publication or should be placed in a + table of significant hydrogen-bond geometry."""@en ; + cif-:_enumeration.default "no"@en ; + cif-:_enumeration_set.detail "['Do not include bond in special list.', 'Abbreviation for \"no\".', 'Do include bond in special list.', 'Abbreviation for \"yes\".']"@en ; + cif-:_enumeration_set.state "['no', 'n', 'yes', 'y']"@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.object_id "publ_flag"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_geom_hbond.site_symmetry_A a owl:Class ; + :prefLabel "_geom_hbond.site_symmetry_A"@en ; + cif-:_alias.definition_id "_geom_hbond_site_symmetry_A"@en ; + cif-:_definition.id "_geom_hbond.site_symmetry_A"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.object_id "site_symmetry_A"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_geom_hbond.site_symmetry_D a owl:Class ; + :prefLabel "_geom_hbond.site_symmetry_D"@en ; + cif-:_alias.definition_id "_geom_hbond_site_symmetry_D"@en ; + cif-:_definition.id "_geom_hbond.site_symmetry_D"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.object_id "site_symmetry_D"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_geom_hbond.site_symmetry_H a owl:Class ; + :prefLabel "_geom_hbond.site_symmetry_H"@en ; + cif-:_alias.definition_id "_geom_hbond_site_symmetry_H"@en ; + cif-:_definition.id "_geom_hbond.site_symmetry_H"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "geom_hbond"@en ; + cif-:_name.object_id "site_symmetry_H"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_HBOND, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_geom_torsion.angle a owl:Class ; + :prefLabel "_geom_torsion.angle"@en ; + cif-:_alias.definition_id "['_geom_torsion', '_geom_torsion.value']"@en ; + cif-:_definition.id "_geom_torsion.angle"@en ; + cif-:_definition.update "2019-07-25"@en ; + cif-:_description.text """ + Angle defined by the sites identified by _geom_torsion.id. + The torsion-angle definition should be that of Klyne and Prelog. + The vector direction *_label_2 to *_label_3 is the viewing + direction, and the torsion angle is the angle of twist required + to superimpose the projection of the vector between site 2 and + site 1 onto the projection of the vector between site 3 and + site 4. Clockwise torsions are positive, anticlockwise torsions + are negative. + Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523."""@en ; + cif-:_enumeration.range "-180.0:180.0"@en ; + cif-:_name.category_id "geom_torsion"@en ; + cif-:_name.object_id "angle"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :GEOM_TORSION, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_geom_torsion.angle_su a owl:Class ; + :prefLabel "_geom_torsion.angle_su"@en ; + cif-:_alias.definition_id "['_geom_torsion_su', '_geom_torsion.value_esd']"@en ; + cif-:_definition.id "_geom_torsion.angle_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the torsion angle."""@en ; + cif-:_name.category_id "geom_torsion"@en ; + cif-:_name.linked_item_id "_geom_torsion.angle"@en ; + cif-:_name.object_id "angle_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :GEOM_TORSION, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_geom_torsion.atom_site_label_1 a owl:Class ; + :prefLabel "_geom_torsion.atom_site_label_1"@en ; + cif-:_alias.definition_id "['_geom_torsion_atom_site_label_1', '_geom_torsion.atom_site_id_1']"@en ; + cif-:_definition.id "_geom_torsion.atom_site_label_1"@en ; + cif-:_definition.update "2021-10-25"@en ; + cif-:_description.text """ + This label is a unique identifier for a particular site in the + asymmetric unit of the crystal unit cell."""@en ; + cif-:_name.category_id "geom_torsion"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "atom_site_label_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_TORSION, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_geom_torsion.atom_site_label_2 a owl:Class ; + :prefLabel "_geom_torsion.atom_site_label_2"@en ; + cif-:_alias.definition_id "['_geom_torsion_atom_site_label_2', '_geom_torsion.atom_site_id_2']"@en ; + cif-:_definition.id "_geom_torsion.atom_site_label_2"@en ; + cif-:_definition.update "2021-10-25"@en ; + cif-:_description.text """ + This label is a unique identifier for a particular site in the + asymmetric unit of the crystal unit cell."""@en ; + cif-:_name.category_id "geom_torsion"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "atom_site_label_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_TORSION, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_geom_torsion.atom_site_label_3 a owl:Class ; + :prefLabel "_geom_torsion.atom_site_label_3"@en ; + cif-:_alias.definition_id "['_geom_torsion_atom_site_label_3', '_geom_torsion.atom_site_id_3']"@en ; + cif-:_definition.id "_geom_torsion.atom_site_label_3"@en ; + cif-:_definition.update "2021-10-25"@en ; + cif-:_description.text """ + This label is a unique identifier for a particular site in the + asymmetric unit of the crystal unit cell."""@en ; + cif-:_name.category_id "geom_torsion"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "atom_site_label_3"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_TORSION, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_geom_torsion.atom_site_label_4 a owl:Class ; + :prefLabel "_geom_torsion.atom_site_label_4"@en ; + cif-:_alias.definition_id "['_geom_torsion_atom_site_label_4', '_geom_torsion.atom_site_id_4']"@en ; + cif-:_definition.id "_geom_torsion.atom_site_label_4"@en ; + cif-:_definition.update "2021-10-25"@en ; + cif-:_description.text """ + This label is a unique identifier for a particular site in the + asymmetric unit of the crystal unit cell."""@en ; + cif-:_name.category_id "geom_torsion"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "atom_site_label_4"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_TORSION, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_geom_torsion.distances a owl:Class ; + :prefLabel "_geom_torsion.distances"@en ; + cif-:_definition.id "_geom_torsion.distances"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Distances between sites 1 - 2, 2 - 3 and 3 - 4."""@en ; + cif-:_name.category_id "geom_torsion"@en ; + cif-:_name.object_id "distances"@en ; + cif-:_type.container "List"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM_TORSION, + cif-:Derived, + cif-:List, + cif-:Measurand, + cif-:Real . + +:_geom_torsion.distances_su a owl:Class ; + :prefLabel "_geom_torsion.distances_su"@en ; + cif-:_definition.id "_geom_torsion.distances_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _geom_torsion.distances."""@en ; + cif-:_name.category_id "geom_torsion"@en ; + cif-:_name.linked_item_id "_geom_torsion.distances"@en ; + cif-:_name.object_id "distances_su"@en ; + cif-:_type.container "List"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :GEOM_TORSION, + cif-:List, + cif-:Real, + cif-:Related, + cif-:SU . + +:_geom_torsion.id a owl:Class ; + :prefLabel "_geom_torsion.id"@en ; + cif-:_definition.id "_geom_torsion.id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + An identifier for the torsion angle that is unique within its loop."""@en ; + cif-:_name.category_id "geom_torsion"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_TORSION, + cif-:Derived, + cif-:Key, + cif-:Single, + cif-:Word . + +:_geom_torsion.publ_flag a owl:Class ; + :prefLabel "_geom_torsion.publ_flag"@en ; + cif-:_alias.definition_id "_geom_torsion_publ_flag"@en ; + cif-:_definition.id "_geom_torsion.publ_flag"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Code signals if the torsion angle is required for publication."""@en ; + cif-:_enumeration.default "no"@en ; + cif-:_enumeration_set.detail "['Publish.', 'Abbreviation for \"yes\".', 'Do not publish.', 'Abbreviation for \"no\".']"@en ; + cif-:_enumeration_set.state "['yes', 'y', 'no', 'n']"@en ; + cif-:_name.category_id "geom_torsion"@en ; + cif-:_name.object_id "publ_flag"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :GEOM_TORSION, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_geom_torsion.site_symmetry_1 a owl:Class ; + :prefLabel "_geom_torsion.site_symmetry_1"@en ; + cif-:_alias.definition_id "_geom_torsion_site_symmetry_1"@en ; + cif-:_definition.id "_geom_torsion.site_symmetry_1"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "geom_torsion"@en ; + cif-:_name.object_id "site_symmetry_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_TORSION, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_geom_torsion.site_symmetry_2 a owl:Class ; + :prefLabel "_geom_torsion.site_symmetry_2"@en ; + cif-:_alias.definition_id "_geom_torsion_site_symmetry_2"@en ; + cif-:_definition.id "_geom_torsion.site_symmetry_2"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "geom_torsion"@en ; + cif-:_name.object_id "site_symmetry_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_TORSION, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_geom_torsion.site_symmetry_3 a owl:Class ; + :prefLabel "_geom_torsion.site_symmetry_3"@en ; + cif-:_alias.definition_id "_geom_torsion_site_symmetry_3"@en ; + cif-:_definition.id "_geom_torsion.site_symmetry_3"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "geom_torsion"@en ; + cif-:_name.object_id "site_symmetry_3"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_TORSION, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_geom_torsion.site_symmetry_4 a owl:Class ; + :prefLabel "_geom_torsion.site_symmetry_4"@en ; + cif-:_alias.definition_id "_geom_torsion_site_symmetry_4"@en ; + cif-:_definition.id "_geom_torsion.site_symmetry_4"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "geom_torsion"@en ; + cif-:_name.object_id "site_symmetry_4"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :GEOM_TORSION, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_journal.coden_ASTM a owl:Class ; + :prefLabel "_journal.coden_ASTM"@en ; + cif-:_alias.definition_id "_journal_coden_ASTM"@en ; + cif-:_definition.id "_journal.coden_ASTM"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + ASTM code assigned to journal."""@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "coden_ASTM"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_journal.coden_Cambridge a owl:Class ; + :prefLabel "_journal.coden_Cambridge"@en ; + cif-:_alias.definition_id "_journal_coden_Cambridge"@en ; + cif-:_definition.id "_journal.coden_Cambridge"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Cambridge Cryst. Data Centre code assigned to journal."""@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "coden_Cambridge"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_journal.data_validation_number a owl:Class ; + :prefLabel "_journal.data_validation_number"@en ; + cif-:_alias.definition_id "_journal_data_validation_number"@en ; + cif-:_definition.id "_journal.data_validation_number"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Journal data items are defined by the journal staff."""@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "data_validation_number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Word . + +:_journal.issue a owl:Class ; + :prefLabel "_journal.issue"@en ; + cif-:_alias.definition_id "_journal_issue"@en ; + cif-:_definition.id "_journal.issue"@en ; + cif-:_definition.update "2021-11-12"@en ; + cif-:_description.text """ + Issue identifier within the journal."""@en ; + cif-:_description_example.case "['2', 'Special Issue']"@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "issue"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal.language a owl:Class ; + :prefLabel "_journal.language"@en ; + cif-:_alias.definition_id "_journal_language"@en ; + cif-:_definition.id "_journal.language"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Language of the publication."""@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "language"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal.name_full a owl:Class ; + :prefLabel "_journal.name_full"@en ; + cif-:_alias.definition_id "_journal_name_full"@en ; + cif-:_definition.id "_journal.name_full"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Full name of the journal."""@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "name_full"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal.page_first a owl:Class ; + :prefLabel "_journal.page_first"@en ; + cif-:_alias.definition_id "_journal_page_first"@en ; + cif-:_definition.id "_journal.page_first"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + First page of the publication in the journal."""@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "page_first"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal.page_last a owl:Class ; + :prefLabel "_journal.page_last"@en ; + cif-:_alias.definition_id "_journal_page_last"@en ; + cif-:_definition.id "_journal.page_last"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Last page of the publication in the journal."""@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "page_last"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal.paper_DOI a owl:Class ; + :prefLabel "_journal.paper_DOI"@en ; + cif-:_alias.definition_id "_journal_paper_DOI"@en ; + cif-:_definition.id "_journal.paper_DOI"@en ; + cif-:_definition.update "2021-12-01"@en ; + cif-:_description.text """ + DOI of the publication in the journal."""@en ; + cif-:_description_example.case "10.5555/12345678"@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "paper_DOI"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal.paper_URL a owl:Class ; + :prefLabel "_journal.paper_URL"@en ; + cif-:_definition.id "_journal.paper_URL"@en ; + cif-:_definition.update "2023-01-26"@en ; + cif-:_description.text """ + The Uniform Resource Locator (URL) of the publication. + + The _journal.paper_DOI data item should be used in preference to this item + when possible."""@en ; + cif-:_description_example.case "https://arxiv.org/abs/1203.5146v4"@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "paper_URL"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Uri"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Uri . + +:_journal.paper_category a owl:Class ; + :prefLabel "_journal.paper_category"@en ; + cif-:_alias.definition_id "_journal_paper_category"@en ; + cif-:_definition.id "_journal.paper_category"@en ; + cif-:_definition.update "2021-11-04"@en ; + cif-:_description.text """ + Category of the publication in the journal."""@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "paper_category"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal.paper_number a owl:Class ; + :prefLabel "_journal.paper_number"@en ; + cif-:_definition.id "_journal.paper_number"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Article number that is used by some journals instead of a page range. + Usually applies to electronic-only journals."""@en ; + cif-:_description_example.case "['e0222394', 'L041303', '044501']"@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "paper_number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal.paper_pages a owl:Class ; + :prefLabel "_journal.paper_pages"@en ; + cif-:_definition.id "_journal.paper_pages"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Number of pages in the journal article."""@en ; + cif-:_description_example.case "['1', '4', '13']"@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "paper_pages"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_journal.suppl_publ_number a owl:Class ; + :prefLabel "_journal.suppl_publ_number"@en ; + cif-:_alias.definition_id "_journal_suppl_publ_number"@en ; + cif-:_definition.id "_journal.suppl_publ_number"@en ; + cif-:_definition.update "2021-11-04"@en ; + cif-:_description.text """ + Number of the supplementary publication."""@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "suppl_publ_number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal.suppl_publ_pages a owl:Class ; + :prefLabel "_journal.suppl_publ_pages"@en ; + cif-:_alias.definition_id "_journal_suppl_publ_pages"@en ; + cif-:_definition.id "_journal.suppl_publ_pages"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Number of pages in the supplementary publication."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "suppl_publ_pages"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_journal.validation_number a owl:Class ; + :prefLabel "_journal.validation_number"@en ; + cif-:_definition.id "_journal.validation_number"@en ; + cif-:_definition.update "2013-01-23"@en ; + cif-:_description.text """ + Data validation number assigned to journal."""@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "validation_number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_journal.volume a owl:Class ; + :prefLabel "_journal.volume"@en ; + cif-:_alias.definition_id "_journal_volume"@en ; + cif-:_definition.id "_journal.volume"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Volume number of the publication."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "volume"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_journal.year a owl:Class ; + :prefLabel "_journal.year"@en ; + cif-:_alias.definition_id "_journal_year"@en ; + cif-:_definition.id "_journal.year"@en ; + cif-:_definition.update "2021-11-14"@en ; + cif-:_description.text """ + Year of the publication."""@en ; + cif-:_name.category_id "journal"@en ; + cif-:_name.object_id "year"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :JOURNAL, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_journal_coeditor.address a owl:Class ; + :prefLabel "_journal_coeditor.address"@en ; + cif-:_alias.definition_id "['_journal_coeditor_address', '_journal.coeditor_address']"@en ; + cif-:_definition.id "_journal_coeditor.address"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + The postal address of the coeditor."""@en ; + cif-:_name.category_id "journal_coeditor"@en ; + cif-:_name.object_id "address"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_COEDITOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal_coeditor.code a owl:Class ; + :prefLabel "_journal_coeditor.code"@en ; + cif-:_alias.definition_id "['_journal_coeditor_code', '_journal.coeditor_code']"@en ; + cif-:_definition.id "_journal_coeditor.code"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + The coeditor identifier."""@en ; + cif-:_name.category_id "journal_coeditor"@en ; + cif-:_name.object_id "code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_COEDITOR, + cif-:Code, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_journal_coeditor.email a owl:Class ; + :prefLabel "_journal_coeditor.email"@en ; + cif-:_alias.definition_id "['_journal_coeditor_email', '_journal.coeditor_email']"@en ; + cif-:_definition.id "_journal_coeditor.email"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + The email address of the coeditor."""@en ; + cif-:_name.category_id "journal_coeditor"@en ; + cif-:_name.object_id "email"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_COEDITOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal_coeditor.fax a owl:Class ; + :prefLabel "_journal_coeditor.fax"@en ; + cif-:_alias.definition_id "['_journal_coeditor_fax', '_journal.coeditor_fax']"@en ; + cif-:_definition.id "_journal_coeditor.fax"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + The fax number of the coeditor."""@en ; + cif-:_name.category_id "journal_coeditor"@en ; + cif-:_name.object_id "fax"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_COEDITOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal_coeditor.name a owl:Class ; + :prefLabel "_journal_coeditor.name"@en ; + cif-:_alias.definition_id "['_journal_coeditor_name', '_journal.coeditor_name']"@en ; + cif-:_definition.id "_journal_coeditor.name"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + The name of the coeditor."""@en ; + cif-:_name.category_id "journal_coeditor"@en ; + cif-:_name.object_id "name"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_COEDITOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal_coeditor.notes a owl:Class ; + :prefLabel "_journal_coeditor.notes"@en ; + cif-:_alias.definition_id "['_journal_coeditor_notes', '_journal.coeditor_notes']"@en ; + cif-:_definition.id "_journal_coeditor.notes"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Notes on coeditor interaction wrt this publication."""@en ; + cif-:_name.category_id "journal_coeditor"@en ; + cif-:_name.object_id "notes"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_COEDITOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal_coeditor.phone a owl:Class ; + :prefLabel "_journal_coeditor.phone"@en ; + cif-:_alias.definition_id "['_journal_coeditor_phone', '_journal.coeditor_phone']"@en ; + cif-:_definition.id "_journal_coeditor.phone"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + The phone number of the coeditor."""@en ; + cif-:_name.category_id "journal_coeditor"@en ; + cif-:_name.object_id "phone"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_COEDITOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal_date.accepted a owl:Class ; + :prefLabel "_journal_date.accepted"@en ; + cif-:_alias.definition_id "['_journal_date_accepted', '_journal.date_accepted']"@en ; + cif-:_definition.id "_journal_date.accepted"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Date when the publication was accepted."""@en ; + cif-:_name.category_id "journal_date"@en ; + cif-:_name.object_id "accepted"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Date"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_DATE, + cif-:Date, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_journal_date.from_coeditor a owl:Class ; + :prefLabel "_journal_date.from_coeditor"@en ; + cif-:_alias.definition_id "['_journal_date_from_coeditor', '_journal.date_from_coeditor']"@en ; + cif-:_definition.id "_journal_date.from_coeditor"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Date when the publication was received from the coeditor."""@en ; + cif-:_name.category_id "journal_date"@en ; + cif-:_name.object_id "from_coeditor"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Date"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_DATE, + cif-:Date, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_journal_date.printers_final a owl:Class ; + :prefLabel "_journal_date.printers_final"@en ; + cif-:_alias.definition_id "['_journal_date_printers_final', '_journal.date_printers_final']"@en ; + cif-:_definition.id "_journal_date.printers_final"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Date when the publication was last sent to the printers."""@en ; + cif-:_name.category_id "journal_date"@en ; + cif-:_name.object_id "printers_final"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Date"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_DATE, + cif-:Date, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_journal_date.printers_first a owl:Class ; + :prefLabel "_journal_date.printers_first"@en ; + cif-:_alias.definition_id "['_journal_date_printers_first', '_journal.date_printers_first']"@en ; + cif-:_definition.id "_journal_date.printers_first"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Date when the publication was first sent to the printers."""@en ; + cif-:_name.category_id "journal_date"@en ; + cif-:_name.object_id "printers_first"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Date"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_DATE, + cif-:Date, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_journal_date.proofs_in a owl:Class ; + :prefLabel "_journal_date.proofs_in"@en ; + cif-:_alias.definition_id "['_journal_date_proofs_in', '_journal.date_proofs_in']"@en ; + cif-:_definition.id "_journal_date.proofs_in"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Date when the publication proofs were received."""@en ; + cif-:_name.category_id "journal_date"@en ; + cif-:_name.object_id "proofs_in"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Date"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_DATE, + cif-:Date, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_journal_date.proofs_out a owl:Class ; + :prefLabel "_journal_date.proofs_out"@en ; + cif-:_alias.definition_id "['_journal_date_proofs_out', '_journal.date_proofs_out']"@en ; + cif-:_definition.id "_journal_date.proofs_out"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Date when the publication proofs were sent out."""@en ; + cif-:_name.category_id "journal_date"@en ; + cif-:_name.object_id "proofs_out"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Date"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_DATE, + cif-:Date, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_journal_date.recd_copyright a owl:Class ; + :prefLabel "_journal_date.recd_copyright"@en ; + cif-:_alias.definition_id "['_journal_date_recd_copyright', '_journal.date_recd_copyright']"@en ; + cif-:_definition.id "_journal_date.recd_copyright"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Date when the completed copyright was received."""@en ; + cif-:_name.category_id "journal_date"@en ; + cif-:_name.object_id "recd_copyright"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Date"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_DATE, + cif-:Date, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_journal_date.recd_electronic a owl:Class ; + :prefLabel "_journal_date.recd_electronic"@en ; + cif-:_alias.definition_id "['_journal_date_recd_electronic', '_journal.date_recd_electronic']"@en ; + cif-:_definition.id "_journal_date.recd_electronic"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Date when the publication was received electronically."""@en ; + cif-:_name.category_id "journal_date"@en ; + cif-:_name.object_id "recd_electronic"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Date"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_DATE, + cif-:Date, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_journal_date.recd_hard_copy a owl:Class ; + :prefLabel "_journal_date.recd_hard_copy"@en ; + cif-:_alias.definition_id "['_journal_date_recd_hard_copy', '_journal.date_recd_hard_copy']"@en ; + cif-:_definition.id "_journal_date.recd_hard_copy"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Date when the publication was received as hard copy."""@en ; + cif-:_name.category_id "journal_date"@en ; + cif-:_name.object_id "recd_hard_copy"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Date"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_DATE, + cif-:Date, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_journal_date.to_coeditor a owl:Class ; + :prefLabel "_journal_date.to_coeditor"@en ; + cif-:_alias.definition_id "['_journal_date_to_coeditor', '_journal.date_to_coeditor']"@en ; + cif-:_definition.id "_journal_date.to_coeditor"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Date when the publication was sent to the coeditor."""@en ; + cif-:_name.category_id "journal_date"@en ; + cif-:_name.object_id "to_coeditor"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Date"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_DATE, + cif-:Date, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_journal_index.id a owl:Class ; + :prefLabel "_journal_index.id"@en ; + cif-:_definition.id "_journal_index.id"@en ; + cif-:_definition.update "2023-07-13"@en ; + cif-:_description.text """ + Unique identifier for a journal index entry."""@en ; + cif-:_name.category_id "journal_index"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :JOURNAL_INDEX, + cif-:Assigned, + cif-:Key, + cif-:Single, + cif-:Word . + +:_journal_index.subterm a owl:Class ; + :prefLabel "_journal_index.subterm"@en ; + cif-:_alias.definition_id "_journal_index_subterm"@en ; + cif-:_definition.id "_journal_index.subterm"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Sub-term index assigned for the publication."""@en ; + cif-:_name.category_id "journal_index"@en ; + cif-:_name.object_id "subterm"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :JOURNAL_INDEX, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Text . + +:_journal_index.term a owl:Class ; + :prefLabel "_journal_index.term"@en ; + cif-:_alias.definition_id "_journal_index_term"@en ; + cif-:_definition.id "_journal_index.term"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Term index assigned for the publication."""@en ; + cif-:_name.category_id "journal_index"@en ; + cif-:_name.object_id "term"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :JOURNAL_INDEX, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Text . + +:_journal_index.type a owl:Class ; + :prefLabel "_journal_index.type"@en ; + cif-:_alias.definition_id "_journal_index_type"@en ; + cif-:_definition.id "_journal_index.type"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + Type of index assigned for the publication."""@en ; + cif-:_enumeration.default "O"@en ; + cif-:_enumeration_set.detail "['Organic formula index.', 'Inorganic formula index.', 'Metal-organic formula index.', 'Subject index.']"@en ; + cif-:_enumeration_set.state "['O', 'I', 'M', 'S']"@en ; + cif-:_name.category_id "journal_index"@en ; + cif-:_name.object_id "type"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :JOURNAL_INDEX, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_journal_techeditor.address a owl:Class ; + :prefLabel "_journal_techeditor.address"@en ; + cif-:_alias.definition_id "['_journal_techeditor_address', '_journal.techeditor_address']"@en ; + cif-:_definition.id "_journal_techeditor.address"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Postal address of the technical editor for this publication."""@en ; + cif-:_name.category_id "journal_techeditor"@en ; + cif-:_name.object_id "address"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_TECHEDITOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal_techeditor.code a owl:Class ; + :prefLabel "_journal_techeditor.code"@en ; + cif-:_alias.definition_id "['_journal_techeditor_code', '_journal.techeditor_code']"@en ; + cif-:_definition.id "_journal_techeditor.code"@en ; + cif-:_definition.update "2021-11-04"@en ; + cif-:_description.text """ + Code of the technical editor for this publication."""@en ; + cif-:_name.category_id "journal_techeditor"@en ; + cif-:_name.object_id "code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_TECHEDITOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal_techeditor.email a owl:Class ; + :prefLabel "_journal_techeditor.email"@en ; + cif-:_alias.definition_id "['_journal_techeditor_email', '_journal.techeditor_email']"@en ; + cif-:_definition.id "_journal_techeditor.email"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Email address of the technical editor for this publication."""@en ; + cif-:_name.category_id "journal_techeditor"@en ; + cif-:_name.object_id "email"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_TECHEDITOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal_techeditor.fax a owl:Class ; + :prefLabel "_journal_techeditor.fax"@en ; + cif-:_alias.definition_id "['_journal_techeditor_fax', '_journal.techeditor_fax']"@en ; + cif-:_definition.id "_journal_techeditor.fax"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Fax number of the technical editor for this publication."""@en ; + cif-:_name.category_id "journal_techeditor"@en ; + cif-:_name.object_id "fax"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_TECHEDITOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal_techeditor.name a owl:Class ; + :prefLabel "_journal_techeditor.name"@en ; + cif-:_alias.definition_id "['_journal_techeditor_name', '_journal.techeditor_name']"@en ; + cif-:_definition.id "_journal_techeditor.name"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Name of the technical editor for this publication."""@en ; + cif-:_name.category_id "journal_techeditor"@en ; + cif-:_name.object_id "name"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_TECHEDITOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal_techeditor.notes a owl:Class ; + :prefLabel "_journal_techeditor.notes"@en ; + cif-:_alias.definition_id "['_journal_techeditor_notes', '_journal.techeditor_notes']"@en ; + cif-:_definition.id "_journal_techeditor.notes"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Notes of the technical editor for this publication."""@en ; + cif-:_name.category_id "journal_techeditor"@en ; + cif-:_name.object_id "notes"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_TECHEDITOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_journal_techeditor.phone a owl:Class ; + :prefLabel "_journal_techeditor.phone"@en ; + cif-:_alias.definition_id "['_journal_techeditor_phone', '_journal.techeditor_phone']"@en ; + cif-:_definition.id "_journal_techeditor.phone"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Phone number of the technical editor for this publication."""@en ; + cif-:_name.category_id "journal_techeditor"@en ; + cif-:_name.object_id "phone"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :JOURNAL_TECHEDITOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_model_site.ADP_eigenvalues a owl:Class ; + :prefLabel "_model_site.ADP_eigenvalues"@en ; + cif-:_definition.id "_model_site.ADP_eigenvalues"@en ; + cif-:_definition.update "2021-09-24"@en ; + cif-:_description.text """ + The set of three ADP eigenvalues for the associated eigenvectors + given by _model_site.ADP_eigenvectors. The eigenvalues are + sorted in order of magnitude with the largest first."""@en ; + cif-:_method.expression """ + A = _cell.orthogonal_matrix + U = A * _model_site.ADP_matrix_beta * Transpose(A) /(2*Pi**2) + _model_site.ADP_eigenvalues = Eigen( U )[:,0]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.object_id "ADP_eigenvalues"@en ; + cif-:_type.container "Array"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Array, + cif-:Derived, + cif-:Measurand, + cif-:Real . + +:_model_site.ADP_eigenvalues_su a owl:Class ; + :prefLabel "_model_site.ADP_eigenvalues_su"@en ; + cif-:_definition.id "_model_site.ADP_eigenvalues_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _model_site.ADP_eigenvalues."""@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.linked_item_id "_model_site.ADP_eigenvalues"@en ; + cif-:_name.object_id "ADP_eigenvalues_su"@en ; + cif-:_type.container "Array"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Array, + cif-:Real, + cif-:Related, + cif-:SU . + +:_model_site.ADP_eigenvectors a owl:Class ; + :prefLabel "_model_site.ADP_eigenvectors"@en ; + cif-:_definition.id "_model_site.ADP_eigenvectors"@en ; + cif-:_definition.update "2021-09-24"@en ; + cif-:_description.text """ + The set of three ADP eigenvectors corresponding to the values + given in _model_site.ADP_eigenvalues. The eigenvectors are + contained in the rows of a matrix ordered from top to bottom + in order largest to smallest corresponding eigenvalue. The + eigenvector elements are direction cosines to the orthogonal + axes X,Y,Z."""@en ; + cif-:_method.expression """ + A = _cell.orthogonal_matrix + U = A * _model_site.ADP_matrix_beta * Transpose(A) /(2*Pi**2) + _model_site.ADP_eigenvectors = Eigen( U )[:,1:4]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.object_id "ADP_eigenvectors"@en ; + cif-:_type.container "Array"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Array, + cif-:Derived, + cif-:Measurand, + cif-:Real . + +:_model_site.ADP_eigenvectors_su a owl:Class ; + :prefLabel "_model_site.ADP_eigenvectors_su"@en ; + cif-:_definition.id "_model_site.ADP_eigenvectors_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _model_site.ADP_eigenvectors."""@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.linked_item_id "_model_site.ADP_eigenvectors"@en ; + cif-:_name.object_id "ADP_eigenvectors_su"@en ; + cif-:_type.container "Array"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstrom_squared"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Array, + cif-:Real, + cif-:Related, + cif-:SU . + +:_model_site.ADP_matrix_beta a owl:Class ; + :prefLabel "_model_site.ADP_matrix_beta"@en ; + cif-:_definition.id "_model_site.ADP_matrix_beta"@en ; + cif-:_definition.update "2021-09-24"@en ; + cif-:_description.text """ + Matrix of dimensionless anisotropic atomic displacement parameters."""@en ; + cif-:_method.expression """ + with m as model_site + a = atom_site[m.label] + s = space_group_symop[SymKey(m.symop)] + + _model_site.ADP_matrix_beta = s.R * a.matrix_beta * s.RT"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.object_id "ADP_matrix_beta"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_model_site.ADP_matrix_beta_su a owl:Class ; + :prefLabel "_model_site.ADP_matrix_beta_su"@en ; + cif-:_definition.id "_model_site.ADP_matrix_beta_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _model_site.ADP_matrix_beta."""@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.linked_item_id "_model_site.ADP_matrix_beta"@en ; + cif-:_name.object_id "ADP_matrix_beta_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_model_site.Cartn_xyz a owl:Class ; + :prefLabel "_model_site.Cartn_xyz"@en ; + cif-:_definition.id "_model_site.Cartn_xyz"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + Vector of Cartesian (orthogonal angstrom) atom site coordinates."""@en ; + cif-:_method.expression """ + With m as model_site + + _model_site.Cartn_xyz = _atom_sites_Cartn_transform.matrix * m.fract_xyz"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.object_id "Cartn_xyz"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_model_site.Cartn_xyz_su a owl:Class ; + :prefLabel "_model_site.Cartn_xyz_su"@en ; + cif-:_definition.id "_model_site.Cartn_xyz_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _model_site.Cartn_xyz."""@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.linked_item_id "_model_site.Cartn_xyz"@en ; + cif-:_name.object_id "Cartn_xyz_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_model_site.display_colour a owl:Class ; + :prefLabel "_model_site.display_colour"@en ; + cif-:_definition.id "_model_site.display_colour"@en ; + cif-:_definition.update "2023-02-06"@en ; + cif-:_description.text """ + Display colour code assigned to this atom site. Note that the + possible colours are enumerated in the colour_RGB list, and + the default code is enumerated in the colour_hue list."""@en ; + cif-:_enumeration.def_index_id "_model_site.type_symbol"@en ; + cif-:_enumeration_default.index "['H', 'D', 'H1-', 'He', 'Li', 'Li1+', 'Be', 'Be2+', 'B', 'C', 'N', 'O', 'O1-', 'F', 'F1-', 'Ne', 'Na', 'Na1+', 'Mg', 'Mg2+', 'Al', 'Al3+', 'Si', 'Si4+', 'P', 'S', 'Cl', 'Cl1-', 'Ar', 'K', 'K1+', 'Ca', 'Ca2+', 'Sc', 'Sc3+', 'Ti', 'Ti2+', 'Ti3+', 'Ti4+', 'V', 'V2+', 'V3+', 'V5+', 'Cr', 'Cr2+', 'Cr3+', 'Mn', 'Mn2+', 'Mn3+', 'Mn4+', 'Fe', 'Fe2+', 'Fe3+', 'Co', 'Co2+', 'Co3+', 'Ni', 'Ni2+', 'Ni3+', 'Cu', 'Cu1+', 'Cu2+', 'Zn', 'Zn2+', 'Ga', 'Ga3+', 'Ge', 'Ge4+', 'As', 'Se', 'Br', 'Br1-', 'Kr', 'Rb', 'Rb1+', 'Sr', 'Sr2+', 'Y', 'Y3+', 'Zr', 'Zr4+', 'Nb', 'Nb3+', 'Nb5+', 'Mo', 'Mo3+', 'Mo5+', 'Mo6+', 'Tc', 'Ru', 'Ru3+', 'Ru4+', 'Rh', 'Rh3+', 'Rh4+', 'Pd', 'Pd2+', 'Pd4+', 'Ag', 'Ag1+', 'Ag2+', 'Cd', 'Cd2+', 'In', 'In3+', 'Sn', 'Sn2+', 'Sn4+', 'Sb', 'Sb3+', 'Sb5+', 'Te', 'I', 'I1-', 'Xe', 'Cs', 'Cs1+', 'Ba', 'Ba2+', 'La', 'La3+', 'Ce', 'Ce3+', 'Ce4+', 'Pr', 'Pr3+', 'Pr4+', 'Nd', 'Nd3+', 'Pm', 'Sm', 'Sm3+', 'Eu', 'Eu2+', 'Eu3+', 'Gd', 'Gd3+', 'Tb', 'Tb3+', 'Dy', 'Dy3+', 'Ho', 'Ho3+', 'Er', 'Er3+', 'Tm', 'Tm3+', 'Yb', 'Yb2+', 'Yb3+', 'Lu', 'Lu3+', 'Hf', 'Hf4+', 'Ta', 'Ta5+', 'W', 'W6+', 'Re', 'Os', 'Os4+', 'Ir', 'Ir3+', 'Ir4+', 'Pt', 'Pt2+', 'Pt4+', 'Au', 'Au1+', 'Au3+', 'Hg', 'Hg1+', 'Hg2+', 'Tl', 'Tl1+', 'Tl3+', 'Pb', 'Pb2+', 'Pb4+', 'Bi', 'Bi3+', 'Bi5+', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ra2+', 'Ac', 'Ac3+', 'Th', 'Th4+', 'Pa', 'U', 'U3+', 'U4+', 'U6+', 'Np', 'Np3+', 'Np4+', 'Np6+', 'Pu', 'Pu3+', 'Pu4+', 'Pu6+', 'Am', 'Cm', 'Bk', 'Cf']"@en ; + cif-:_enumeration_default.value "['white', 'blue_light', 'white', '?', '?', '?', '?', '?', '?', 'grey_steel', 'blue', 'red', 'red', 'green', 'green', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'yellow', 'green', 'green', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'yellow', 'green', 'green', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', 'green', 'green', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', 'violet_magenta', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?', '?']"@en ; + cif-:_enumeration_set.detail "['[ 000, 000, 000 ]', '[ 255, 255, 255 ]', '[ 192, 192, 192 ]', '[ 192, 192, 192 ]', '[ 211, 211, 211 ]', '[ 112, 128, 144 ]', '[ 136, 139, 141 ]', '[ 000, 000, 255 ]', '[ 176, 224, 230 ]', '[ 000, 000, 205 ]', '[ 025, 025, 112 ]', '[ 000, 000, 128 ]', '[ 065, 105, 225 ]', '[ 135, 206, 235 ]', '[ 070, 130, 180 ]', '[ 064, 224, 208 ]', '[ ., ., . ]', '[ 000, 255, 255 ]', '[ 224, 255, 255 ]', '[ 000, 255, 000 ]', '[ 152, 251, 152 ]', '[ 000, 100, 000 ]', '[ 046, 139, 087 ]', '[ 050, 205, 050 ]', '[ 107, 142, 035 ]', '[ 240, 230, 140 ]', '[ 255, 255, 000 ]', '[ 255, 255, 224 ]', '[ 255, 215, 000 ]', '[ 165, 042, 042 ]', '[ 160, 082, 045 ]', '[ 245, 245, 220 ]', '[ 210, 180, 140 ]', '[ 250, 128, 114 ]', '[ 255, 160, 122 ]', '[ 233, 150, 122 ]', '[ 255, 165, 000 ]', '[ 255, 140, 000 ]', '[ 255, 000, 000 ]', '[ 255, 127, 080 ]', '[ 255, 099, 071 ]', '[ 255, 069, 000 ]', '[ 219, 112, 147 ]', '[ 176, 048, 096 ]', '[ 255, 192, 203 ]', '[ 255, 182, 193 ]', '[ 255, 020, 147 ]', '[ 255, 105, 180 ]', '[ 238, 130, 238 ]', '[ 208, 032, 144 ]', '[ 255, 000, 255 ]', '[ 148, 000, 211 ]', '[ 138, 043, 226 ]']"@en ; + cif-:_enumeration_set.state "['black', 'white', 'grey', 'gray', 'grey_light', 'grey_slate', 'grey_steel', 'blue', 'blue_light', 'blue_medium', 'blue_dark', 'blue_navy', 'blue_royal', 'blue_sky', 'blue_steel', 'turquoise', 'colourless', 'cyan', 'cyan_light', 'green', 'green_light', 'green_dark', 'green_sea', 'green_lime', 'green_olive', 'green_khaki', 'yellow', 'yellow_light', 'yellow_gold', 'brown', 'brown_sienna', 'brown_beige', 'brown_tan', 'salmon', 'salmon_light', 'salmon_dark', 'orange', 'orange_dark', 'red', 'red_coral', 'red_tomato', 'red_orange', 'red_violet', 'red_maroon', 'pink', 'pink_light', 'pink_deep', 'pink_hot', 'violet', 'violet_red', 'violet_magenta', 'violet_dark', 'violet_blue']"@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.object_id "display_colour"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Word . + +:_model_site.fract_xyz a owl:Class ; + :prefLabel "_model_site.fract_xyz"@en ; + cif-:_definition.id "_model_site.fract_xyz"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Vector of fractional atom site coordinates."""@en ; + cif-:_method.expression """ + With m as model_site + + xyz = _atom_site[m.label].fract_xyz + + _model_site.fract_xyz = SymEquiv(m.symop, xyz)"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.object_id "fract_xyz"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Derived, + cif-:Matrix, + cif-:Measurand, + cif-:Real . + +:_model_site.fract_xyz_su a owl:Class ; + :prefLabel "_model_site.fract_xyz_su"@en ; + cif-:_definition.id "_model_site.fract_xyz_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _model_site.fract_xyz."""@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.linked_item_id "_model_site.fract_xyz"@en ; + cif-:_name.object_id "fract_xyz_su"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Matrix, + cif-:Real, + cif-:Related, + cif-:SU . + +:_model_site.id a owl:Class ; + :prefLabel "_model_site.id"@en ; + cif-:_definition.id "_model_site.id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + An identifier for the model site that is unique within its loop."""@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Derived, + cif-:Key, + cif-:Single, + cif-:Word . + +:_model_site.index a owl:Class ; + :prefLabel "_model_site.index"@en ; + cif-:_definition.id "_model_site.index"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Index number of an atomic site in the connected molecule."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.object_id "index"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_model_site.label a owl:Class ; + :prefLabel "_model_site.label"@en ; + cif-:_definition.id "_model_site.label"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Code identifies a site in the ATOM_SITE category of data."""@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.linked_item_id "_atom_site.label"@en ; + cif-:_name.object_id "label"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_model_site.mole_index a owl:Class ; + :prefLabel "_model_site.mole_index"@en ; + cif-:_definition.id "_model_site.mole_index"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Index number of distinct molecules in the cell, not related by symmetry."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.object_id "mole_index"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_model_site.radius_bond a owl:Class ; + :prefLabel "_model_site.radius_bond"@en ; + cif-:_definition.id "_model_site.radius_bond"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Atomic radius of atom located at this site."""@en ; + cif-:_enumeration.range "0.1:"@en ; + cif-:_method.expression """ + With m as model_site + + _model_site.radius_bond = _atom_type[m.type_symbol].radius_bond"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.object_id "radius_bond"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_model_site.radius_contact a owl:Class ; + :prefLabel "_model_site.radius_contact"@en ; + cif-:_definition.id "_model_site.radius_contact"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Atomic contact radius of atom specie located at this site."""@en ; + cif-:_enumeration.range "1.0:"@en ; + cif-:_method.expression """ + With m as model_site + + _model_site.radius_contact = _atom_type[m.type_symbol].radius_contact"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.object_id "radius_contact"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_model_site.symop a owl:Class ; + :prefLabel "_model_site.symop"@en ; + cif-:_definition.id "_model_site.symop"@en ; + cif-:_definition.update "2023-06-19"@en ; + cif-:_description.text """ + Data item specifying the symmetry operation codes applied to the atom + sites involved in a specific geometric configuration. + + The symmetry code of each atom site as the symmetry-equivalent position + number 'n' and the cell translation number 'pqr'. These numbers are + combined to form the code 'n pqr' or n_pqr. + + The character string n_pqr is composed as follows: + + n refers to the symmetry operation that is applied to the + coordinates stored in _atom_site.fract_xyz. It must match + a number given in _space_group_symop.id (or one of its + aliases, such as _symmetry_equiv_pos_site_id). + + p, q and r refer to the translations that are subsequently + applied to the symmetry transformed coordinates to generate + the atom used in calculating the angle. These translations + (x,y,z) are related to (p,q,r) by the relations + p = 5 + x + q = 5 + y + r = 5 + z"""@en ; + cif-:_description_example.case "['4', '7_645', '.']"@en ; + cif-:_description_example.detail "['4th symmetry operation applied.', '7th symm. posn.; +a on x; -b on y.', 'No symmetry or translation to site.']"@en ; + cif-:_enumeration.default "1_555"@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.object_id "symop"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Symop"@en ; + cif-:_type.purpose "Composite"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Composite, + cif-:Derived, + cif-:Single, + cif-:Symop . + +:_model_site.type_symbol a owl:Class ; + :prefLabel "_model_site.type_symbol"@en ; + cif-:_definition.id "_model_site.type_symbol"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code to identify the atom specie(s) occupying this site."""@en ; + cif-:_method.expression """ + _model_site.type_symbol = AtomType ( _model_site.label )"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "model_site"@en ; + cif-:_name.linked_item_id "_atom_type.symbol"@en ; + cif-:_name.object_id "type_symbol"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :MODEL_SITE, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_publ.contact_letter a owl:Class ; + :prefLabel "_publ.contact_letter"@en ; + cif-:_alias.definition_id "_publ_contact_letter"@en ; + cif-:_definition.id "_publ.contact_letter"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + A letter submitted to the journal editor by the contact author."""@en ; + cif-:_name.category_id "publ"@en ; + cif-:_name.object_id "contact_letter"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_author.address a owl:Class ; + :prefLabel "_publ_author.address"@en ; + cif-:_alias.definition_id "_publ_author_address"@en ; + cif-:_definition.id "_publ_author.address"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + The address of a publication author. If there is more than one + author, this will be looped with _publ_author.name."""@en ; + cif-:_description_example.case """ + Department + Institute + Street + City and postcode + COUNTRY"""@en ; + cif-:_name.category_id "publ_author"@en ; + cif-:_name.object_id "address"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_AUTHOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_author.email a owl:Class ; + :prefLabel "_publ_author.email"@en ; + cif-:_alias.definition_id "_publ_author_email"@en ; + cif-:_definition.id "_publ_author.email"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + The e-mail address of a publication author. If there is more + than one author, this will be looped with _publ_author.name. + The format of e-mail addresses is given in Section 3.4, Address + Specification, of Internet Message Format, RFC 2822, P. Resnick + (Editor), Network Standards Group, April 2001."""@en ; + cif-:_name.category_id "publ_author"@en ; + cif-:_name.object_id "email"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_AUTHOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_author.footnote a owl:Class ; + :prefLabel "_publ_author.footnote"@en ; + cif-:_alias.definition_id "_publ_author_footnote"@en ; + cif-:_definition.id "_publ_author.footnote"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + A footnote accompanying an author's name in the list of authors + of a paper. Typically indicates sabbatical address, additional + affiliations or date of decease."""@en ; + cif-:_name.category_id "publ_author"@en ; + cif-:_name.object_id "footnote"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_AUTHOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_author.id a owl:Class ; + :prefLabel "_publ_author.id"@en ; + cif-:_definition.id "_publ_author.id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Arbitrary identifier for this author."""@en ; + cif-:_method.expression """ + _enumeration.default = Unique_id(publ_author.id)"""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "publ_author"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :PUBL_AUTHOR, + cif-:Key, + cif-:Related, + cif-:Single, + cif-:Word . + +:_publ_author.id_IUCr a owl:Class ; + :prefLabel "_publ_author.id_IUCr"@en ; + cif-:_alias.definition_id "_publ_author_id_IUCr"@en ; + cif-:_definition.id "_publ_author.id_IUCr"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Identifier in the IUCr contact database of a publication + author. This identifier may be available from the World + Directory of Crystallographers (http://wdc.iucr.org)."""@en ; + cif-:_name.category_id "publ_author"@en ; + cif-:_name.object_id "id_IUCr"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_AUTHOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Word . + +:_publ_author.id_ORCID a owl:Class ; + :prefLabel "_publ_author.id_ORCID"@en ; + cif-:_alias.definition_id "_publ_author_id_ORCID"@en ; + cif-:_definition.id "_publ_author.id_ORCID"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Identifier in the ORCID Registry of a publication + author. ORCID is an open, non-profit, community-driven + service to provide a registry of unique researcher + identifiers (https://orcid.org/)."""@en ; + cif-:_description_example.case "0000-0003-0391-0002"@en ; + cif-:_name.category_id "publ_author"@en ; + cif-:_name.object_id "id_ORCID"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_AUTHOR, + cif-:Code, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_publ_author.id_audit a owl:Class ; + :prefLabel "_publ_author.id_audit"@en ; + cif-:_definition.id "_publ_author.id_audit"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Identifier corresponding to this author in the AUDIT_AUTHOR category list, + if present."""@en ; + cif-:_name.category_id "publ_author"@en ; + cif-:_name.linked_item_id "_audit_author.id"@en ; + cif-:_name.object_id "id_audit"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :PUBL_AUTHOR, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_publ_author.name a owl:Class ; + :prefLabel "_publ_author.name"@en ; + cif-:_alias.definition_id "_publ_author_name"@en ; + cif-:_definition.id "_publ_author.name"@en ; + cif-:_definition.update "2023-01-10"@en ; + cif-:_description.text """ + The name of a publication author. If there are multiple authors, + this will be looped with _publ_author.address. The family + name(s), followed by a comma and including any dynastic + components, precedes the first names or initials. For authors + with only one name, provide the full name without abbreviation."""@en ; + cif-:_description_example.case "['Bleary, Percival R.', \"O'Neil, F.K.\", 'Van den Bossche, G.', 'Yang, D.-L.', 'Simonov, Yu.A', 'Müller, H.A.', 'Ross II, C.R.', 'Chandra']"@en ; + cif-:_name.category_id "publ_author"@en ; + cif-:_name.object_id "name"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_AUTHOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_author.phone a owl:Class ; + :prefLabel "_publ_author.phone"@en ; + cif-:_alias.definition_id "_publ_author_phone"@en ; + cif-:_definition.id "_publ_author.phone"@en ; + cif-:_definition.update "2014-06-12"@en ; + cif-:_description.text """ + Telephone number of the author submitting the manuscript and + data block. + + The recommended style starts with the international dialing + prefix, followed by the area code in parentheses, followed by the + local number and any extension number prefixed by 'x', + with no spaces. The earlier convention of including + the international dialing prefix in parentheses is no longer + recommended."""@en ; + cif-:_description_example.case "['12(34)9477330', '12()349477330', '12(34)9477330x5543']"@en ; + cif-:_name.category_id "publ_author"@en ; + cif-:_name.object_id "phone"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_AUTHOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_body.contents a owl:Class ; + :prefLabel "_publ_body.contents"@en ; + cif-:_alias.definition_id "_publ_body_contents"@en ; + cif-:_definition.id "_publ_body.contents"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + A text section of a submitted paper."""@en ; + cif-:_name.category_id "publ_body"@en ; + cif-:_name.object_id "contents"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_BODY, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_body.element a owl:Class ; + :prefLabel "_publ_body.element"@en ; + cif-:_alias.definition_id "_publ_body_element"@en ; + cif-:_definition.id "_publ_body.element"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + The functional role of the associated text section."""@en ; + cif-:_enumeration.default "section"@en ; + cif-:_enumeration_set.state "['section', 'subsection', 'subsubsection', 'appendix', 'footnote']"@en ; + cif-:_name.category_id "publ_body"@en ; + cif-:_name.object_id "element"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :PUBL_BODY, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_publ_body.format a owl:Class ; + :prefLabel "_publ_body.format"@en ; + cif-:_alias.definition_id "_publ_body_format"@en ; + cif-:_definition.id "_publ_body.format"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Enumerated state indicating the appropriate typesetting + conventions for accented characters and special symbols + in the text section."""@en ; + cif-:_enumeration.default "cif"@en ; + cif-:_enumeration_set.detail "['No coding for special symbols.', 'CIF convention.', 'LaTeX.', 'Rich Text Format.', 'SGML (ISO 8879).', 'TeX.', 'troff or nroff.']"@en ; + cif-:_enumeration_set.state "['ascii', 'cif', 'latex', 'rtf', 'sgml', 'tex', 'troff']"@en ; + cif-:_name.category_id "publ_body"@en ; + cif-:_name.object_id "format"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :PUBL_BODY, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_publ_body.label a owl:Class ; + :prefLabel "_publ_body.label"@en ; + cif-:_alias.definition_id "_publ_body_label"@en ; + cif-:_definition.id "_publ_body.label"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Unique identifier for each part of the body of the paper."""@en ; + cif-:_description_example.case "['1', '1.1', '2.1.3']"@en ; + cif-:_name.category_id "publ_body"@en ; + cif-:_name.object_id "label"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :PUBL_BODY, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_publ_body.title a owl:Class ; + :prefLabel "_publ_body.title"@en ; + cif-:_alias.definition_id "_publ_body_title"@en ; + cif-:_definition.id "_publ_body.title"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Title of the associated section of text."""@en ; + cif-:_name.category_id "publ_body"@en ; + cif-:_name.object_id "title"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_BODY, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_contact_author.address a owl:Class ; + :prefLabel "_publ_contact_author.address"@en ; + cif-:_alias.definition_id "['_publ_contact_author_address', '_publ.contact_author_address']"@en ; + cif-:_definition.id "_publ_contact_author.address"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The address of the author submitting the manuscript and + data block. This is the person contacted by the journal + editorial staff."""@en ; + cif-:_description_example.case """ + Department of Chemistry and Biochemistry + University of Guelph + Ontario + Canada + N1G 2W1"""@en ; + cif-:_name.category_id "publ_contact_author"@en ; + cif-:_name.object_id "address"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_CONTACT_AUTHOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_contact_author.email a owl:Class ; + :prefLabel "_publ_contact_author.email"@en ; + cif-:_alias.definition_id "['_publ_contact_author_email', '_publ.contact_author_email']"@en ; + cif-:_definition.id "_publ_contact_author.email"@en ; + cif-:_definition.update "2014-06-12"@en ; + cif-:_description.text """ + E-mail address in a form recognizable to international networks. + The format of e-mail addresses is given in Section 3.4, Address + Specification, of Internet Message Format, RFC 2822, P. Resnick + (Editor), Network Standards Group, April 2001."""@en ; + cif-:_description_example.case "['name@host.domain.country', 'banjo.patterson@gulgong.edu.au']"@en ; + cif-:_name.category_id "publ_contact_author"@en ; + cif-:_name.object_id "email"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_CONTACT_AUTHOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_contact_author.fax a owl:Class ; + :prefLabel "_publ_contact_author.fax"@en ; + cif-:_alias.definition_id "['_publ_contact_author_fax', '_publ.contact_author_fax']"@en ; + cif-:_definition.id "_publ_contact_author.fax"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + Facsimile telephone number of the author submitting the manuscript + and data block. + The recommended style is the international dialing prefix, followed + by the area code in parentheses, followed by the local number with + no spaces. The earlier convention of including the international + dialing prefix in parentheses is no longer recommended."""@en ; + cif-:_name.category_id "publ_contact_author"@en ; + cif-:_name.object_id "fax"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_CONTACT_AUTHOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_contact_author.id a owl:Class ; + :prefLabel "_publ_contact_author.id"@en ; + cif-:_definition.id "_publ_contact_author.id"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Arbitrary identifier for this author."""@en ; + cif-:_method.expression """ + with pca as publ_contact_author + count = 0 + target = '' + loop pa as publ_author { + if (pca.name == pa.name) { + count++ + target = pa.id + } + } + if (count == 1) { + _enumeration.default = target + } + else { + _enumeration.default = missing + }"""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "publ_contact_author"@en ; + cif-:_name.linked_item_id "_publ_author.id"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :PUBL_CONTACT_AUTHOR, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_publ_contact_author.id_IUCr a owl:Class ; + :prefLabel "_publ_contact_author.id_IUCr"@en ; + cif-:_alias.definition_id "_publ_contact_author_id_IUCr"@en ; + cif-:_definition.id "_publ_contact_author.id_IUCr"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Identifier in the IUCr contact database of the author submitting + the manuscript and data block. This identifier may be available + from the World Directory of Crystallographers (https://wdc.iucr.org/)."""@en ; + cif-:_name.category_id "publ_contact_author"@en ; + cif-:_name.object_id "id_IUCr"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_CONTACT_AUTHOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Word . + +:_publ_contact_author.id_ORCID a owl:Class ; + :prefLabel "_publ_contact_author.id_ORCID"@en ; + cif-:_alias.definition_id "_publ_contact_author_id_ORCID"@en ; + cif-:_definition.id "_publ_contact_author.id_ORCID"@en ; + cif-:_definition.update "2023-02-02"@en ; + cif-:_description.text """ + Identifier in the ORCID Registry of the author submitting + the manuscript and data block. ORCID is an open, non-profit, + community-driven service to provide a registry of unique + researcher identifiers (https://orcid.org/)."""@en ; + cif-:_description_example.case "0000-0003-0391-0002"@en ; + cif-:_name.category_id "publ_contact_author"@en ; + cif-:_name.object_id "id_ORCID"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_CONTACT_AUTHOR, + cif-:Code, + cif-:Encode, + cif-:Recorded, + cif-:Single . + +:_publ_contact_author.name a owl:Class ; + :prefLabel "_publ_contact_author.name"@en ; + cif-:_alias.definition_id "['_publ_contact_author_name', '_publ.contact_author', '_publ_contact_author', '_publ.contact_author_name']"@en ; + cif-:_definition.id "_publ_contact_author.name"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The name of the author(s) submitting the manuscript and + data block. This is the person contacted by the journal + editorial staff."""@en ; + cif-:_description_example.case "Professor George Ferguson"@en ; + cif-:_name.category_id "publ_contact_author"@en ; + cif-:_name.object_id "name"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_CONTACT_AUTHOR, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_contact_author.phone a owl:Class ; + :prefLabel "_publ_contact_author.phone"@en ; + cif-:_alias.definition_id "['_publ_contact_author_phone', '_publ.contact_author_phone']"@en ; + cif-:_definition.id "_publ_contact_author.phone"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + Telephone number of author submitting the manuscript and data block. + The recommended style is the international dialing prefix, + followed by the area code in parentheses, followed by the + local number and any extension number prefixed by 'x', with + no spaces. The earlier convention of including the international + dialing prefix in parentheses is no longer recommended."""@en ; + cif-:_description_example.case "['12(34)9477330', '12()349477330', '12(34)9477330x5543']"@en ; + cif-:_name.category_id "publ_contact_author"@en ; + cif-:_name.object_id "phone"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_CONTACT_AUTHOR, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_manuscript.creation a owl:Class ; + :prefLabel "_publ_manuscript.creation"@en ; + cif-:_alias.definition_id "['_publ_manuscript_creation', '_publ.manuscript_creation']"@en ; + cif-:_definition.id "_publ_manuscript.creation"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + A description of the word processor package and computer used to + create the manuscript stored as _publ_manuscript.processed."""@en ; + cif-:_name.category_id "publ_manuscript"@en ; + cif-:_name.object_id "creation"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_MANUSCRIPT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_manuscript.processed a owl:Class ; + :prefLabel "_publ_manuscript.processed"@en ; + cif-:_alias.definition_id "['_publ_manuscript_processed', '_publ.manuscript_processed']"@en ; + cif-:_definition.id "_publ_manuscript.processed"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The full manuscript of a paper (excluding possibly the figures + and the tables) output in ASCII characters from a word processor. + Information about the generation of this data item must be + specified in the data item _publ_manuscript.creation."""@en ; + cif-:_name.category_id "publ_manuscript"@en ; + cif-:_name.object_id "processed"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_MANUSCRIPT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_manuscript.text a owl:Class ; + :prefLabel "_publ_manuscript.text"@en ; + cif-:_alias.definition_id "['_publ_manuscript_text', '_publ.manuscript_text']"@en ; + cif-:_definition.id "_publ_manuscript.text"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The full manuscript of a paper (excluding figures and possibly + the tables) output as standard ASCII text."""@en ; + cif-:_name.category_id "publ_manuscript"@en ; + cif-:_name.object_id "text"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_MANUSCRIPT, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_manuscript_incl_extra.defn a owl:Class ; + :prefLabel "_publ_manuscript_incl_extra.defn"@en ; + cif-:_alias.definition_id "['_publ_manuscript_incl_extra_defn', '_publ_manuscript_incl.extra_defn']"@en ; + cif-:_definition.id "_publ_manuscript_incl_extra.defn"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Yes/No flags whether the corresponding data item marked for inclusion + in a journal request list is a standard CIF definition or not."""@en ; + cif-:_enumeration.default "yes"@en ; + cif-:_enumeration_set.detail "['Include item in journal request list.', 'Include item in journal request list.', 'Exclude item in journal request list.', 'Exclude item in journal request list.']"@en ; + cif-:_enumeration_set.state "['yes', 'y', 'no', 'n']"@en ; + cif-:_name.category_id "publ_manuscript_incl_extra"@en ; + cif-:_name.object_id "defn"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :PUBL_MANUSCRIPT_INCL_EXTRA, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_publ_manuscript_incl_extra.info a owl:Class ; + :prefLabel "_publ_manuscript_incl_extra.info"@en ; + cif-:_alias.definition_id "['_publ_manuscript_incl_extra_info', '_publ_manuscript_incl.extra_info']"@en ; + cif-:_definition.id "_publ_manuscript_incl_extra.info"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + A short note indicating the reason why the author wishes the + corresponding data item marked for inclusion in the journal + request list to be published."""@en ; + cif-:_name.category_id "publ_manuscript_incl_extra"@en ; + cif-:_name.object_id "info"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_MANUSCRIPT_INCL_EXTRA, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_manuscript_incl_extra.item a owl:Class ; + :prefLabel "_publ_manuscript_incl_extra.item"@en ; + cif-:_alias.definition_id "['_publ_manuscript_incl_extra_item', '_publ_manuscript_incl.extra_item']"@en ; + cif-:_definition.id "_publ_manuscript_incl_extra.item"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + The data name (i.e. Tag) of a specific data item included in the + manuscript which is not normally requested by the journal. The values + of this item are the extra data names (which MUST be enclosed + in single quotes) that will be added to the journal request list."""@en ; + cif-:_name.category_id "publ_manuscript_incl_extra"@en ; + cif-:_name.object_id "item"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Tag"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :PUBL_MANUSCRIPT_INCL_EXTRA, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Tag . + +:_publ_requested.category a owl:Class ; + :prefLabel "_publ_requested.category"@en ; + cif-:_alias.definition_id "['_publ_requested_category', '_publ.requested_category']"@en ; + cif-:_definition.id "_publ_requested.category"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + The category of paper submitted. For submission to Acta + Crystallographica Section C or Acta Crystallographica + Section E, ONLY those codes indicated for use with those + journals should be used."""@en ; + cif-:_enumeration.default "FA"@en ; + cif-:_enumeration_set.detail "['Addenda and Errata (Acta C, Acta E).', 'CIF-access paper - inorganic (Acta C) (no longer in use).', 'CIF-access paper - metal-organic (Acta C) (no longer in use).', 'CIF-access paper - organic (Acta C) (no longer in use).', 'Electronic submission - inorganic (Acta E).', 'Electronic submission - metal-organic (Acta E).', 'Electronic submission - organic (Acta E).', 'Full article.', 'Full submission - inorganic (Acta C).', 'Full submission - metal-organic (Acta C).', 'Full submission - organic (Acta C).', 'Research communications - inorganic compounds (Acta E).', 'Research communications - metal-organic compounds (Acta E).', 'Research communications - organic compounds (Acta E).', 'Data reports - inorganic compounds (Acta E).', 'Data reports - metal-organic compounds (Acta E).', 'Data reports - organic compounds (Acta E).', 'Inorganic compounds (Acta E).', 'Metal-organic compounds (Acta E).', 'Organic compounds (Acta E).', 'Short communication.']"@en ; + cif-:_enumeration_set.state "['AD', 'CI', 'CM', 'CO', 'EI', 'EM', 'EO', 'FA', 'FI', 'FM', 'FO', 'GI', 'GM', 'GO', 'HI', 'HM', 'HO', 'QI', 'QM', 'QO', 'SC']"@en ; + cif-:_name.category_id "publ_requested"@en ; + cif-:_name.object_id "category"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :PUBL_REQUESTED, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_publ_requested.coeditor_name a owl:Class ; + :prefLabel "_publ_requested.coeditor_name"@en ; + cif-:_alias.definition_id "['_publ_requested_coeditor_name', '_publ.requested_coeditor_name']"@en ; + cif-:_definition.id "_publ_requested.coeditor_name"@en ; + cif-:_definition.update "2021-08-18"@en ; + cif-:_description.text """ + The name of the coeditor whom the authors would like to + process the submitted manuscript."""@en ; + cif-:_name.category_id "publ_requested"@en ; + cif-:_name.object_id "coeditor_name"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_REQUESTED, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_requested.journal a owl:Class ; + :prefLabel "_publ_requested.journal"@en ; + cif-:_alias.definition_id "['_publ_requested_journal', '_publ.requested_journal']"@en ; + cif-:_definition.id "_publ_requested.journal"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Name of the journal to which the manuscript is being submitted."""@en ; + cif-:_name.category_id "publ_requested"@en ; + cif-:_name.object_id "journal"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_REQUESTED, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.abstract a owl:Class ; + :prefLabel "_publ_section.abstract"@en ; + cif-:_alias.definition_id "['_publ_section_abstract', '_publ.section_abstract']"@en ; + cif-:_definition.id "_publ_section.abstract"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The abstract of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "abstract"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.acknowledgements a owl:Class ; + :prefLabel "_publ_section.acknowledgements"@en ; + cif-:_alias.definition_id "['_publ_section_acknowledgements', '_publ.section_acknowledgements']"@en ; + cif-:_definition.id "_publ_section.acknowledgements"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The acknowledgements section of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "acknowledgements"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.comment a owl:Class ; + :prefLabel "_publ_section.comment"@en ; + cif-:_alias.definition_id "['_publ_section_comment', '_publ.section_comment']"@en ; + cif-:_definition.id "_publ_section.comment"@en ; + cif-:_definition.update "2013-02-22"@en ; + cif-:_description.text """ + The comment section of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "comment"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.discussion a owl:Class ; + :prefLabel "_publ_section.discussion"@en ; + cif-:_alias.definition_id "['_publ_section_discussion', '_publ.section_discussion']"@en ; + cif-:_definition.id "_publ_section.discussion"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The discussion section of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "discussion"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.experimental a owl:Class ; + :prefLabel "_publ_section.experimental"@en ; + cif-:_alias.definition_id "['_publ_section_experimental', '_publ.section_experimental']"@en ; + cif-:_definition.id "_publ_section.experimental"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The experimental section of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "experimental"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.exptl_prep a owl:Class ; + :prefLabel "_publ_section.exptl_prep"@en ; + cif-:_alias.definition_id "['_publ_section_exptl_prep', '_publ.section_exptl_prep']"@en ; + cif-:_definition.id "_publ_section.exptl_prep"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The experimental preparation section of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "exptl_prep"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.exptl_refinement a owl:Class ; + :prefLabel "_publ_section.exptl_refinement"@en ; + cif-:_alias.definition_id "['_publ_section_exptl_refinement', '_publ.section_exptl_refinement']"@en ; + cif-:_definition.id "_publ_section.exptl_refinement"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The experimental refinement section of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "exptl_refinement"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.exptl_solution a owl:Class ; + :prefLabel "_publ_section.exptl_solution"@en ; + cif-:_alias.definition_id "['_publ_section_exptl_solution', '_publ.section_exptl_solution']"@en ; + cif-:_definition.id "_publ_section.exptl_solution"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The experimental solution section of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "exptl_solution"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.figure_captions a owl:Class ; + :prefLabel "_publ_section.figure_captions"@en ; + cif-:_alias.definition_id "['_publ_section_figure_captions', '_publ.section_figure_captions']"@en ; + cif-:_definition.id "_publ_section.figure_captions"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The figure captions of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "figure_captions"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.introduction a owl:Class ; + :prefLabel "_publ_section.introduction"@en ; + cif-:_alias.definition_id "['_publ_section_introduction', '_publ.section_introduction']"@en ; + cif-:_definition.id "_publ_section.introduction"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The introduction section of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "introduction"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.keywords a owl:Class ; + :prefLabel "_publ_section.keywords"@en ; + cif-:_alias.definition_id "['_publ_section_keywords', '_publ.section_keywords']"@en ; + cif-:_definition.id "_publ_section.keywords"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The keywords of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "keywords"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.references a owl:Class ; + :prefLabel "_publ_section.references"@en ; + cif-:_alias.definition_id "['_publ_section_references', '_publ.section_references']"@en ; + cif-:_definition.id "_publ_section.references"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The references section of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "references"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.related_literature a owl:Class ; + :prefLabel "_publ_section.related_literature"@en ; + cif-:_alias.definition_id "['_publ_section_related_literature', '_publ.section_related_literature']"@en ; + cif-:_definition.id "_publ_section.related_literature"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The related literature section of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "related_literature"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.synopsis a owl:Class ; + :prefLabel "_publ_section.synopsis"@en ; + cif-:_alias.definition_id "['_publ_section_synopsis', '_publ.section_synopsis']"@en ; + cif-:_definition.id "_publ_section.synopsis"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The synopsis of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "synopsis"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.table_legends a owl:Class ; + :prefLabel "_publ_section.table_legends"@en ; + cif-:_alias.definition_id "['_publ_section_table_legends', '_publ.section_table_legends']"@en ; + cif-:_definition.id "_publ_section.table_legends"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The table legends of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "table_legends"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.title a owl:Class ; + :prefLabel "_publ_section.title"@en ; + cif-:_alias.definition_id "['_publ_section_title', '_publ.section_title']"@en ; + cif-:_definition.id "_publ_section.title"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + The full title of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "title"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_publ_section.title_footnote a owl:Class ; + :prefLabel "_publ_section.title_footnote"@en ; + cif-:_alias.definition_id "['_publ_section_title_footnote', '_publ.section_title_footnote']"@en ; + cif-:_definition.id "_publ_section.title_footnote"@en ; + cif-:_definition.update "2012-11-29"@en ; + cif-:_description.text """ + Footnote (if any) to the title of the submitted paper."""@en ; + cif-:_name.category_id "publ_section"@en ; + cif-:_name.object_id "title_footnote"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :PUBL_SECTION, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_refine.special_details a owl:Class ; + :prefLabel "_refine.special_details"@en ; + cif-:_alias.definition_id "['_refine_special_details', '_refine.details']"@en ; + cif-:_definition.id "_refine.special_details"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Details of the refinement not specified by other data items."""@en ; + cif-:_name.category_id "refine"@en ; + cif-:_name.object_id "special_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :REFINE, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_refine_diff.density_RMS a owl:Class ; + :prefLabel "_refine_diff.density_RMS"@en ; + cif-:_alias.definition_id "['_refine_diff_density_RMS', '_refine.diff_density_RMS']"@en ; + cif-:_definition.id "_refine_diff.density_RMS"@en ; + cif-:_definition.update "2023-01-12"@en ; + cif-:_description.text """ + Root mean square density value in a difference Fourier map. + This value is measured with respect to the arithmetic mean + density and is derived from summations over each grid point + in the asymmetric unit of the cell. This quantity is useful + for assessing the significance of *_min and *_max values, + and also for defining suitable contour levels."""@en ; + cif-:_enumeration.range "-100.0:100.0"@en ; + cif-:_method.expression """ + # Default units. Applicable to x-ray, electron and gamma radiation. + _units.code = "electrons_per_angstrom_cubed" + + If (_diffrn_radiation.probe == "neutron") + _units.code = "femtometres_per_angstrom_cubed\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refine_diff"@en ; + cif-:_name.object_id "density_RMS"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :REFINE_DIFF, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refine_diff.density_RMS_su a owl:Class ; + :prefLabel "_refine_diff.density_RMS_su"@en ; + cif-:_alias.definition_id "['_refine_diff_density_RMS_su', '_refine.diff_density_RMS_esd']"@en ; + cif-:_definition.id "_refine_diff.density_RMS_su"@en ; + cif-:_definition.update "2023-01-12"@en ; + cif-:_description.text """ + Standard uncertainty of the root mean square density value + in a difference Fourier map."""@en ; + cif-:_method.expression """ + # Default units. Applicable to x-ray, electron and gamma radiation. + _units.code = "electrons_per_angstrom_cubed" + + If (_diffrn_radiation.probe == "neutron") + _units.code = "femtometres_per_angstrom_cubed\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refine_diff"@en ; + cif-:_name.linked_item_id "_refine_diff.density_RMS"@en ; + cif-:_name.object_id "density_RMS_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFINE_DIFF, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refine_diff.density_max a owl:Class ; + :prefLabel "_refine_diff.density_max"@en ; + cif-:_alias.definition_id "['_refine_diff_density_max', '_refine.diff_density_max']"@en ; + cif-:_definition.id "_refine_diff.density_max"@en ; + cif-:_definition.update "2023-01-12"@en ; + cif-:_description.text """ + Maximum density value in a difference Fourier map."""@en ; + cif-:_enumeration.range "-100.0:"@en ; + cif-:_method.expression """ + # Default units. Applicable to x-ray, electron and gamma radiation. + _units.code = "electrons_per_angstrom_cubed" + + If (_diffrn_radiation.probe == "neutron") + _units.code = "femtometres_per_angstrom_cubed\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refine_diff"@en ; + cif-:_name.object_id "density_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :REFINE_DIFF, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refine_diff.density_max_su a owl:Class ; + :prefLabel "_refine_diff.density_max_su"@en ; + cif-:_alias.definition_id "['_refine_diff_density_max_su', '_refine.diff_density_max_esd']"@en ; + cif-:_definition.id "_refine_diff.density_max_su"@en ; + cif-:_definition.update "2023-01-12"@en ; + cif-:_description.text """ + Standard uncertainty of the maximum density value + in a difference Fourier map."""@en ; + cif-:_method.expression """ + # Default units. Applicable to x-ray, electron and gamma radiation. + _units.code = "electrons_per_angstrom_cubed" + + If (_diffrn_radiation.probe == "neutron") + _units.code = "femtometres_per_angstrom_cubed\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refine_diff"@en ; + cif-:_name.linked_item_id "_refine_diff.density_max"@en ; + cif-:_name.object_id "density_max_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFINE_DIFF, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refine_diff.density_min a owl:Class ; + :prefLabel "_refine_diff.density_min"@en ; + cif-:_alias.definition_id "['_refine_diff_density_min', '_refine.diff_density_min']"@en ; + cif-:_definition.id "_refine_diff.density_min"@en ; + cif-:_definition.update "2023-01-12"@en ; + cif-:_description.text """ + Minimum density value in a difference Fourier map."""@en ; + cif-:_enumeration.range ":100.0"@en ; + cif-:_method.expression """ + # Default units. Applicable to x-ray, electron and gamma radiation. + _units.code = "electrons_per_angstrom_cubed" + + If (_diffrn_radiation.probe == "neutron") + _units.code = "femtometres_per_angstrom_cubed\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refine_diff"@en ; + cif-:_name.object_id "density_min"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :REFINE_DIFF, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refine_diff.density_min_su a owl:Class ; + :prefLabel "_refine_diff.density_min_su"@en ; + cif-:_alias.definition_id "['_refine_diff_density_min_su', '_refine.diff_density_min_esd']"@en ; + cif-:_definition.id "_refine_diff.density_min_su"@en ; + cif-:_definition.update "2023-01-12"@en ; + cif-:_description.text """ + Standard uncertainty of the minimum density value + in a difference Fourier map."""@en ; + cif-:_method.expression """ + # Default units. Applicable to x-ray, electron and gamma radiation. + _units.code = "electrons_per_angstrom_cubed" + + If (_diffrn_radiation.probe == "neutron") + _units.code = "femtometres_per_angstrom_cubed\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refine_diff"@en ; + cif-:_name.linked_item_id "_refine_diff.density_min"@en ; + cif-:_name.object_id "density_min_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFINE_DIFF, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refine_ls.F_calc_details a owl:Class ; + :prefLabel "_refine_ls.F_calc_details"@en ; + cif-:_alias.definition_id "_refine_ls_F_calc_details"@en ; + cif-:_definition.id "_refine_ls.F_calc_details"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Details concerning the evaluation of the structure factors + using the expression given in _refine_ls.F_calc_formula."""@en ; + cif-:_description_example.case "['\\n Gaussian integration using 16 points', '\\n Bessel functions expansion up to 5th order. Estimated accuracy of\\n Bessel function better than 0.001 electrons']"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "F_calc_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_refine_ls.F_calc_formula a owl:Class ; + :prefLabel "_refine_ls.F_calc_formula"@en ; + cif-:_alias.definition_id "_refine_ls_F_calc_formula"@en ; + cif-:_definition.id "_refine_ls.F_calc_formula"@en ; + cif-:_definition.update "2013-01-23"@en ; + cif-:_description.text """ + Analytical expression used to calculate the structure factors."""@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "F_calc_formula"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_refine_ls.F_calc_precision a owl:Class ; + :prefLabel "_refine_ls.F_calc_precision"@en ; + cif-:_alias.definition_id "_refine_ls_F_calc_precision"@en ; + cif-:_definition.id "_refine_ls.F_calc_precision"@en ; + cif-:_definition.update "2023-05-14"@en ; + cif-:_description.text """ + Estimate of the precision resulting from the numerical + approximations made during the evaluation of the structure + factors using the expression _refine_ls.F_calc_formula + following the method outlined in _refine_ls.F_calc_details."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" + Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" + Else _units.code = "electrons\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "F_calc_precision"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refine_ls.F_calc_precision_su a owl:Class ; + :prefLabel "_refine_ls.F_calc_precision_su"@en ; + cif-:_definition.id "_refine_ls.F_calc_precision_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _refine_ls.F_calc_precision."""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" + Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" + Else _units.code = "electrons\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.linked_item_id "_refine_ls.F_calc_precision"@en ; + cif-:_name.object_id "F_calc_precision_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refine_ls.R_Fsqd_factor a owl:Class ; + :prefLabel "_refine_ls.R_Fsqd_factor"@en ; + cif-:_alias.definition_id "['_refine_ls_R_Fsqd_factor', '_refine.ls_R_Fsqd_factor_obs']"@en ; + cif-:_definition.id "_refine_ls.R_Fsqd_factor"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Residual factor R(Fsqd), calculated on the squared amplitudes of the + measured and calculated structure factors, for significantly intense + reflections (satisfying _reflns.threshold_expression) and included in + the refinement. The reflections also satisfy the resolution limits + specified by _refine_ls.d_res_high and _refine_ls.d_res_low. + + sum | F(meas_gt)^2^ - F(calc)^2^ | + R(Fsqd) = ------------------------------------ + sum F(meas_gt)^2^ + + F(meas_gt)^2^ = squares of the 'observed' structure-factor + F(calc)^2^ = squares of the calculated structure-factor + and the sum is taken over the specified reflections"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "R_Fsqd_factor"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls.R_I_factor a owl:Class ; + :prefLabel "_refine_ls.R_I_factor"@en ; + cif-:_alias.definition_id "['_refine_ls_R_I_factor', '_refine.ls_R_I_factor_obs']"@en ; + cif-:_definition.id "_refine_ls.R_I_factor"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Residual factor R(I) for significantly intense reflections (satisfying + _reflns.threshold_expression) and included in the refinement. This is + most often calculated in Rietveld refinements of powder data, where it + is referred to as R~B~ or R~Bragg~. + + sum | I(meas_gt) - I(calc) | + R(I) = ----------------------------- + sum | I(meas_gt) | + + I(meas_gt) = the net 'observed' intensities + I(calc) = the net calculated intensities + and the sum is taken over the specified reflections"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "R_I_factor"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls.R_factor_all a owl:Class ; + :prefLabel "_refine_ls.R_factor_all"@en ; + cif-:_alias.definition_id "['_refine_ls_R_factor_all', '_refine.ls_R_factor_all']"@en ; + cif-:_definition.id "_refine_ls.R_factor_all"@en ; + cif-:_definition.update "2014-04-17"@en ; + cif-:_description.text """ + Residual factor for all reflections satisfying the resolution limits + specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is + the conventional R factor. See also wR factor definitions. + + sum | F(meas) - F(calc) | + R = ------------------------ + sum | F(meas) | + + F(meas) = the measured structure-factor amplitudes + F(calc) = the calculated structure-factor amplitudes + and the sum is taken over the specified reflections"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + sumFdiff = 0. + sumFmeas = 0. + Loop r as refln { + sumFdiff += Abs(r.F_calc - r.F_meas) + sumFmeas += Abs(r.F_meas) + } + _refine_ls.R_factor_all = sumFdiff / sumFmeas"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "R_factor_all"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls.R_factor_gt a owl:Class ; + :prefLabel "_refine_ls.R_factor_gt"@en ; + cif-:_alias.definition_id "['_refine_ls_R_factor_obs', '_refine_ls_R_factor_gt', '_refine.ls_R_factor_obs', '_refine.ls_R_factor_gt']"@en ; + cif-:_definition.id "_refine_ls.R_factor_gt"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Residual factor for the reflections judged significantly intense + (see _reflns.number_gt and _reflns.threshold_expression) and included + in the refinement. The reflections also satisfy the resolution limits + specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is + the conventional R factor. + + sum | F(meas_gt) - F(calc) | + R = ----------------------------- + sum | F(meas_gt) | + + F(meas_gt) = the 'observed' structure-factor amplitudes + F(calc) = the calculated structure-factor amplitudes + and the sum is taken over the specified reflections"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "R_factor_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls.abs_structure_Flack a owl:Class ; + :prefLabel "_refine_ls.abs_structure_Flack"@en ; + cif-:_alias.definition_id "['_refine_ls_abs_structure_Flack', '_refine.ls_abs_structure_Flack']"@en ; + cif-:_definition.id "_refine_ls.abs_structure_Flack"@en ; + cif-:_definition.update "2021-08-18"@en ; + cif-:_description.text """ + The measure of absolute structure as defined by Flack (1983). + For centrosymmetric structures, the only permitted value, if + the data item is present, is 'inapplicable', represented by '.' . + For noncentrosymmetric structures, the value must lie in the + 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a + standard uncertainty (e.s.d.) u must be supplied. The + _enumeration.range of 0.0:1.0 is correctly interpreted as + meaning (0.0 - 3u) =< x =< (1.0 + 3u). + Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881."""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "abs_structure_Flack"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refine_ls.abs_structure_Flack_su a owl:Class ; + :prefLabel "_refine_ls.abs_structure_Flack_su"@en ; + cif-:_alias.definition_id "['_refine_ls_abs_structure_Flack_su', '_refine.ls_abs_structure_Flack_esd']"@en ; + cif-:_definition.id "_refine_ls.abs_structure_Flack_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the measure of absolute structure + as defined by Flack (1983)."""@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.linked_item_id "_refine_ls.abs_structure_Flack"@en ; + cif-:_name.object_id "abs_structure_Flack_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refine_ls.abs_structure_Rogers a owl:Class ; + :prefLabel "_refine_ls.abs_structure_Rogers"@en ; + cif-:_alias.definition_id "['_refine_ls_abs_structure_Rogers', '_refine.ls_abs_structure_Rogers']"@en ; + cif-:_definition.id "_refine_ls.abs_structure_Rogers"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + The measure of absolute structure as defined by Rogers (1981). + The value must lie in the 99.97% Gaussian confidence interval + -1 -3u =< η =< 1 + 3u and a standard uncertainty (e.s.d.) u must + be supplied. The _enumeration.range of -1.0:1.0 is correctly + interpreted as meaning (-1.0 - 3u) =< η =< (1.0 + 3u). + Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741."""@en ; + cif-:_enumeration.range "-1.0:1.0"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "abs_structure_Rogers"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refine_ls.abs_structure_Rogers_su a owl:Class ; + :prefLabel "_refine_ls.abs_structure_Rogers_su"@en ; + cif-:_alias.definition_id "['_refine_ls_abs_structure_Rogers_su', '_refine.ls_abs_structure_Rogers_esd']"@en ; + cif-:_definition.id "_refine_ls.abs_structure_Rogers_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the measure of absolute structure + as defined by Rogers (1981)."""@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.linked_item_id "_refine_ls.abs_structure_Rogers"@en ; + cif-:_name.object_id "abs_structure_Rogers_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refine_ls.abs_structure_details a owl:Class ; + :prefLabel "_refine_ls.abs_structure_details"@en ; + cif-:_alias.definition_id "['_refine_ls_abs_structure_details', '_refine.ls_abs_structure_details']"@en ; + cif-:_definition.id "_refine_ls.abs_structure_details"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Details on the absolute structure and how it was determined."""@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "abs_structure_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_refine_ls.d_res_high a owl:Class ; + :prefLabel "_refine_ls.d_res_high"@en ; + cif-:_alias.definition_id "['_refine_ls_d_res_high', '_refine.ls_d_res_high']"@en ; + cif-:_definition.id "_refine_ls.d_res_high"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Highest resolution for the reflections used in refinement. + This corresponds to the smallest interplanar d value."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "d_res_high"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls.d_res_low a owl:Class ; + :prefLabel "_refine_ls.d_res_low"@en ; + cif-:_alias.definition_id "['_refine_ls_d_res_low', '_refine.ls_d_res_low']"@en ; + cif-:_definition.id "_refine_ls.d_res_low"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Lowest resolution for the reflections used in refinement. + This corresponds to the largest interplanar d value."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "d_res_low"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls.extinction_coef a owl:Class ; + :prefLabel "_refine_ls.extinction_coef"@en ; + cif-:_alias.definition_id "['_refine_ls_extinction_coef', '_refine.ls_extinction_coef']"@en ; + cif-:_definition.id "_refine_ls.extinction_coef"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + The extinction coefficient used to calculate the correction + factor applied to the structure-factor data. The nature of the + extinction coefficient is given in the definitions of + _refine_ls.extinction_expression and _refine_ls.extinction_method. + For the 'Zachariasen' method it is the r* value; for the + 'Becker-Coppens type 1 isotropic' method it is the 'g' value. + For 'Becker-Coppens type 2 isotropic' corrections it is + the 'rho' value. Note that the magnitude of these values is + usually of the order of 10000. + Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, + 129-147, 148-153. + Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. + Larson, A. C. (1967). Acta Cryst. 23, 664-665."""@en ; + cif-:_description_example.case "3472(52)"@en ; + cif-:_description_example.detail "Zachariasen coefficient r* = 0.347(5)e+04."@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "extinction_coef"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refine_ls.extinction_coef_su a owl:Class ; + :prefLabel "_refine_ls.extinction_coef_su"@en ; + cif-:_alias.definition_id "['_refine_ls_extinction_coef_su', '_refine.ls_extinction_coef_esd']"@en ; + cif-:_definition.id "_refine_ls.extinction_coef_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the extinction coefficient."""@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.linked_item_id "_refine_ls.extinction_coef"@en ; + cif-:_name.object_id "extinction_coef_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refine_ls.extinction_expression a owl:Class ; + :prefLabel "_refine_ls.extinction_expression"@en ; + cif-:_alias.definition_id "['_refine_ls_extinction_expression', '_refine.ls_extinction_expression']"@en ; + cif-:_definition.id "_refine_ls.extinction_expression"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Description of or reference to the extinction-correction equation + used to apply the data item _refine_ls.extinction_coef. This + information should be sufficient to reproduce the extinction-correction + factors applied to the structure factors."""@en ; + cif-:_description_example.case "Larson approach"@en ; + cif-:_description_example.detail """ + Larson, A. C. (1970). "Crystallographic Computing", edited by + F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard."""@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "extinction_expression"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_refine_ls.extinction_method a owl:Class ; + :prefLabel "_refine_ls.extinction_method"@en ; + cif-:_alias.definition_id "['_refine_ls_extinction_method', '_refine.ls_extinction_method']"@en ; + cif-:_definition.id "_refine_ls.extinction_method"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + Description of the extinction correction method applied with the + data item _refine_ls.extinction_coef. This description should + include information about the correction method, either 'Becker- + Coppens' or 'Zachariasen'. The latter is sometimes referred to as + the 'Larson' method even though it employs Zachariasen's formula. + + The Becker-Coppens procedure is referred to as 'type 1' when + correcting secondary extinction dominated by the mosaic spread; + as 'type 2' when secondary extinction is dominated by particle + size and includes a primary extinction component; and as 'mixed' + when there are types 1 and 2. + + For the Becker-Coppens method it is also necessary to set the + mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the + nature of the extinction as 'isotropic' or 'anisotropic'. Note + that if either the 'mixed' or 'anisotropic' corrections are applied + the multiple coefficients cannot be contained in the + _refine_ls.extinction_coef and must be listed in _refine.special_details. + + Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. + Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. + Larson, A. C. (1967). Acta Cryst. 23, 664-665."""@en ; + cif-:_description_example.case "['Zachariasen', 'B-C type 2 Gaussian isotropic']"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "extinction_method"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_refine_ls.goodness_of_fit_all a owl:Class ; + :prefLabel "_refine_ls.goodness_of_fit_all"@en ; + cif-:_alias.definition_id "['_refine_ls_goodness_of_fit_all', '_refine.ls_goodness_of_fit_all']"@en ; + cif-:_definition.id "_refine_ls.goodness_of_fit_all"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Least-squares goodness-of-fit parameter S for all reflections after + the final cycle of refinement. Ideally, account should be taken of + parameters restrained in the least squares. + + { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ + S = { ------------------------------------ } + { Nref - Nparam } + + Y(meas) = the measured coefficients + (see _refine_ls.structure_factor_coef) + Y(calc) = the calculated coefficients + (see _refine_ls.structure_factor_coef) + w = the least-squares reflection weight + [1/(u^2^)] + u = standard uncertainty + Nref = the number of reflections used in the refinement + Nparam = the number of refined parameters + and the sum is taken over the specified reflections"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "goodness_of_fit_all"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refine_ls.goodness_of_fit_all_su a owl:Class ; + :prefLabel "_refine_ls.goodness_of_fit_all_su"@en ; + cif-:_alias.definition_id "['_refine_ls_goodness_of_fit_all_su', '_refine.ls_goodness_of_fit_all_esd']"@en ; + cif-:_definition.id "_refine_ls.goodness_of_fit_all_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the least-squares goodness-of-fit + parameter S for all reflections after the final cycle of refinement."""@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.linked_item_id "_refine_ls.goodness_of_fit_all"@en ; + cif-:_name.object_id "goodness_of_fit_all_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refine_ls.goodness_of_fit_gt a owl:Class ; + :prefLabel "_refine_ls.goodness_of_fit_gt"@en ; + cif-:_alias.definition_id "['_refine_ls_goodness_of_fit_gt', '_refine_ls_goodness_of_fit_obs', '_refine.ls_goodness_of_fit_obs', '_refine.ls_goodness_of_fit_gt']"@en ; + cif-:_definition.id "_refine_ls.goodness_of_fit_gt"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Least-squares goodness-of-fit parameter S for significantly + intense reflections, (i.e. 'observed' reflections with values + greater-than the threshold set in _reflns.threshold_expression), + after the final cycle. Ideally, account should be taken of + parameters restrained in the least-squares refinement. + + { sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ + S = { --------------------------------------- } + { Nref - Nparam } + + Y(meas_gt) = the 'observed' coefficients + (see _refine_ls.structure_factor_coef) + Y(calc) = the calculated coefficients + (see _refine_ls.structure_factor_coef) + w = the least-squares reflection weight + [1/(u^2^)] + u = standard uncertainty + Nref = the number of reflections used in the refinement + Nparam = the number of refined parameters + and the sum is taken over the specified reflections"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "goodness_of_fit_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refine_ls.goodness_of_fit_gt_su a owl:Class ; + :prefLabel "_refine_ls.goodness_of_fit_gt_su"@en ; + cif-:_alias.definition_id "['_refine_ls_goodness_of_fit_gt_su', '_refine.ls_goodness_of_fit_gt_esd', '_refine.ls_goodness_of_fit_obs_esd']"@en ; + cif-:_definition.id "_refine_ls.goodness_of_fit_gt_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the least-squares goodness-of-fit + parameter S for gt reflections after the final cycle of refinement."""@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.linked_item_id "_refine_ls.goodness_of_fit_gt"@en ; + cif-:_name.object_id "goodness_of_fit_gt_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refine_ls.goodness_of_fit_ref a owl:Class ; + :prefLabel "_refine_ls.goodness_of_fit_ref"@en ; + cif-:_alias.definition_id "['_refine_ls_goodness_of_fit_ref', '_refine.ls_goodness_of_fit_ref']"@en ; + cif-:_definition.id "_refine_ls.goodness_of_fit_ref"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Least-squares goodness-of-fit parameter S for those reflections + included in the final cycle of refinement. Account should be + taken of restrained parameters. + + { sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ + S = { ------------------------------------ } + { Nref - Nparam } + + Y(meas) = the measured coefficients + (see _refine_ls.structure_factor_coef) + Y(calc) = the calculated coefficients + (see _refine_ls.structure_factor_coef) + w = the least-squares reflection weight + [1/(u^2^)] + u = standard uncertainty + Nref = the number of reflections used in the refinement + Nparam = the number of refined parameters + and the sum is taken over the specified reflections"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "goodness_of_fit_ref"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refine_ls.goodness_of_fit_ref_su a owl:Class ; + :prefLabel "_refine_ls.goodness_of_fit_ref_su"@en ; + cif-:_definition.id "_refine_ls.goodness_of_fit_ref_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _refine_ls.goodness_of_fit_ref."""@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.linked_item_id "_refine_ls.goodness_of_fit_ref"@en ; + cif-:_name.object_id "goodness_of_fit_ref_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refine_ls.hydrogen_treatment a owl:Class ; + :prefLabel "_refine_ls.hydrogen_treatment"@en ; + cif-:_alias.definition_id "['_refine_ls_hydrogen_treatment', '_refine.ls_hydrogen_treatment']"@en ; + cif-:_definition.id "_refine_ls.hydrogen_treatment"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Code identifying how hydrogen atoms were treated in the refinement."""@en ; + cif-:_enumeration_set.detail "['\\n Refined all H-atom parameters.', '\\n Refined H-atom coordinates only.', '\\n Refined H-atom Us only.', '\\n No refinement of H-atom parameters.', '\\n H-atom parameters constrained.', '\\n H-atom parameters constrained for H on C, all H-atom parameters\\n refined for H on heteroatoms.', '\\n H-atom parameters constrained for H on C, refined H-atom coordinates\\n only for H on heteroatoms.', \"\\n H-atom parameters constrained for H on C, refined H-atom U's only for\\n H on heteroatoms.\", '\\n H-atom parameters constrained for H on C, no refinement of H-atom\\n parameters for H on heteroatoms.', '\\n H-atom parameters constrained for H on C and some heteroatoms, all\\n H-atom parameters refined for H on remaining heteroatoms.', '\\n H-atom parameters constrained for H on C and some heteroatoms, refined\\n H-atom coordinates only for H on remaining heteroatoms.', \"\\n H-atom parameters constrained for H on C and some heteroatoms, refined\\n H-atom U's only for H on remaining heteroatoms.\", '\\n H-atom parameters constrained for H on C and some heteroatoms, no\\n refinement of H-atom parameters for H on remaining heteroatoms.', '\\n Some constrained, some independent.', '\\n H-atom parameters not defined.']"@en ; + cif-:_enumeration_set.state "['refall', 'refxyz', 'refU', 'noref', 'constr', 'hetero', 'heteroxyz', 'heteroU', 'heteronoref', 'hetero-mixed', 'heteroxyz-mixed', 'heteroU-mixed', 'heteronoref-mixed', 'mixed', 'undef']"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "hydrogen_treatment"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_refine_ls.matrix_type a owl:Class ; + :prefLabel "_refine_ls.matrix_type"@en ; + cif-:_alias.definition_id "['_refine_ls_matrix_type', '_refine.ls_matrix_type']"@en ; + cif-:_definition.id "_refine_ls.matrix_type"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Code identifying the matrix type used for least-squares derivatives."""@en ; + cif-:_enumeration_set.detail "['Full.', 'Full with fixed elements per cycle.', 'Block diagonal per atom.', 'User-defined blocks.', 'Diagonal elements only.', 'Selected elements only.']"@en ; + cif-:_enumeration_set.state "['full', 'fullcycle', 'atomblock', 'userblock', 'diagonal', 'sparse']"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "matrix_type"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_refine_ls.number_constraints a owl:Class ; + :prefLabel "_refine_ls.number_constraints"@en ; + cif-:_alias.definition_id "['_refine_ls_number_constraints', '_refine.ls_number_constraints']"@en ; + cif-:_definition.id "_refine_ls.number_constraints"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Number of constrained (non-refined or dependent) parameters + in the least-squares process. These may be due to symmetry or any + other constraint process (e.g. rigid-body refinement). See also + _atom_site.constraints and _atom_site.refinement_flags_*. A general + description of constraints may appear in _refine.special_details."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "number_constraints"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_refine_ls.number_parameters a owl:Class ; + :prefLabel "_refine_ls.number_parameters"@en ; + cif-:_alias.definition_id "['_refine_ls_number_parameters', '_refine.ls_number_parameters']"@en ; + cif-:_definition.id "_refine_ls.number_parameters"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Number of parameters refined in the least-squares process. If + possible this number should include the restrained parameters. + The restrained parameters are distinct from the constrained + parameters (where one or more parameters are linearly dependent + on the refined value of another). Least-squares restraints + often depend on geometry or energy considerations and this + makes their direct contribution to this number, and to the + goodness-of-fit calculation, difficult to assess."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "number_parameters"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_refine_ls.number_reflns a owl:Class ; + :prefLabel "_refine_ls.number_reflns"@en ; + cif-:_alias.definition_id "['_refine_ls_number_reflns', '_refine.ls_number_reflns_all']"@en ; + cif-:_definition.id "_refine_ls.number_reflns"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Number of unique reflections used in the least-squares refinement."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "number_reflns"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_refine_ls.number_reflns_gt a owl:Class ; + :prefLabel "_refine_ls.number_reflns_gt"@en ; + cif-:_alias.definition_id "['_refine_ls_number_reflns_gt', '_refine.ls_number_reflns_obs']"@en ; + cif-:_definition.id "_refine_ls.number_reflns_gt"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The number of reflections that satisfy the resolution limits + established by _refine_ls.d_res_high and _refine_ls.d_res_low + and the observation limit established by + _reflns.observed_criterion."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "number_reflns_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_refine_ls.number_restraints a owl:Class ; + :prefLabel "_refine_ls.number_restraints"@en ; + cif-:_alias.definition_id "['_refine_ls_number_restraints', '_refine.ls_number_restraints']"@en ; + cif-:_definition.id "_refine_ls.number_restraints"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Number of restrained parameters in the least-squares refinement. These + parameters do not directly dependent on another refined parameter. Often + restrained parameters involve geometry or energy dependencies. See also + _atom_site.constraints and _atom_site.refinement_flags_*. A description + of refinement constraints may appear in _refine.special_details."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "number_restraints"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_refine_ls.restrained_S_all a owl:Class ; + :prefLabel "_refine_ls.restrained_S_all"@en ; + cif-:_alias.definition_id "['_refine_ls_restrained_S_all', '_refine.ls_restrained_S_all']"@en ; + cif-:_definition.id "_refine_ls.restrained_S_all"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Least-squares goodness-of-fit parameter S' for all reflections after + the final cycle of least squares. This parameter explicitly includes + the restraints applied in the least-squares process. See also + _refine_ls.goodness_of_fit_all definition. + + {sum { w [ Y(meas) - Y(calc) ]^2^ } }^1/2^ + { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } + S' = { -------------------------------------------------- } + { N~ref~ + N~restr~ - N~param~ } + + Y(meas) = the measured coefficients + (see _refine_ls.structure_factor_coef) + Y(calc) = the calculated coefficients + (see _refine_ls.structure_factor_coef) + w = the least-squares reflection weight + [1/square of standard uncertainty (e.s.d.)] + P(calc) = the calculated restraint values + P(targ) = the target restraint values + w~r~ = the restraint weight + + N~ref~ = the number of reflections used in the refinement + (see _refine_ls.number_reflns) + N~restr~ = the number of restraints + (see _refine_ls.number_restraints) + N~param~ = the number of refined parameters + (see _refine_ls.number_parameters) + + sum is taken over the specified reflections + sum~r~ is taken over the restraints"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "restrained_S_all"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refine_ls.restrained_S_all_su a owl:Class ; + :prefLabel "_refine_ls.restrained_S_all_su"@en ; + cif-:_definition.id "_refine_ls.restrained_S_all_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _refine_ls.restrained_S_all."""@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.linked_item_id "_refine_ls.restrained_S_all"@en ; + cif-:_name.object_id "restrained_S_all_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refine_ls.restrained_S_gt a owl:Class ; + :prefLabel "_refine_ls.restrained_S_gt"@en ; + cif-:_alias.definition_id "['_refine_ls_restrained_S_obs', '_refine_ls_restrained_S_gt', '_refine.ls_restrained_S_obs']"@en ; + cif-:_definition.id "_refine_ls.restrained_S_gt"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Least-squares goodness-of-fit parameter S' for significantly intense + reflections (satisfying _reflns.threshold_expression) after the final + cycle of least squares. This parameter explicitly includes the restraints + applied. The expression for S' is given in _refine_ls.restrained_S_all. + + {sum { w [ Y(meas_gt) - Y(calc) ]^2^ } }^1/2^ + { + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } } + S' = { -------------------------------------------------- } + { N~ref~ + N~restr~ - N~param~ } + + Y(meas_gt) = the 'observed' coefficients + (see _refine_ls.structure_factor_coef) + Y(calc) = the calculated coefficients + (see _refine_ls.structure_factor_coef) + w = the least-squares reflection weight + [1/square of standard uncertainty (e.s.d.)] + P(calc) = the calculated restraint values + P(targ) = the target restraint values + w~r~ = the restraint weight + + N~ref~ = the number of reflections used in the refinement + (see _refine_ls.number_reflns) + N~restr~ = the number of restraints + (see _refine_ls.number_restraints) + N~param~ = the number of refined parameters + (see _refine_ls.number_parameters) + + sum is taken over the specified reflections + sum~r~ is taken over the restraints"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "restrained_S_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refine_ls.restrained_S_gt_su a owl:Class ; + :prefLabel "_refine_ls.restrained_S_gt_su"@en ; + cif-:_definition.id "_refine_ls.restrained_S_gt_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _refine_ls.restrained_S_gt."""@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.linked_item_id "_refine_ls.restrained_S_gt"@en ; + cif-:_name.object_id "restrained_S_gt_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refine_ls.shift_over_su_max a owl:Class ; + :prefLabel "_refine_ls.shift_over_su_max"@en ; + cif-:_alias.definition_id "['_refine_ls_shift_over_su_max', '_refine.ls_shift_over_esd_max', '_refine.ls_shift_over_su_max', '_refine_ls_shift/su_max', '_refine_ls_shift/esd_max']"@en ; + cif-:_definition.id "_refine_ls.shift_over_su_max"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + The largest ratio of the final least-squares parameter shift + to the final standard uncertainty (s.u., formerly described + as estimated standard deviation, e.s.d.)."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "shift_over_su_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls.shift_over_su_max_lt a owl:Class ; + :prefLabel "_refine_ls.shift_over_su_max_lt"@en ; + cif-:_alias.definition_id "['_refine_ls_shift/su_max_lt', '_refine.ls_shift_over_su_max_lt']"@en ; + cif-:_definition.id "_refine_ls.shift_over_su_max_lt"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Upper limit for the largest ratio of the final l-s parameter + shift divided by the final standard uncertainty. This item is + used when the largest value of the shift divided by the final + standard uncertainty is too small to measure."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "shift_over_su_max_lt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls.shift_over_su_mean a owl:Class ; + :prefLabel "_refine_ls.shift_over_su_mean"@en ; + cif-:_alias.definition_id "['_refine_ls_shift_over_su_mean', '_refine.ls_shift_over_esd_mean', '_refine.ls_shift_over_su_mean', '_refine_ls_shift/su_mean', '_refine_ls_shift/esd_mean']"@en ; + cif-:_definition.id "_refine_ls.shift_over_su_mean"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + The average ratio of the final least-squares parameter shift + to the final standard uncertainty (s.u., formerly described + as estimated standard deviation, e.s.d.)."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "shift_over_su_mean"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls.shift_over_su_mean_lt a owl:Class ; + :prefLabel "_refine_ls.shift_over_su_mean_lt"@en ; + cif-:_alias.definition_id "['_refine_ls_shift/su_mean_lt', '_refine.ls_shift_over_su_mean_lt']"@en ; + cif-:_definition.id "_refine_ls.shift_over_su_mean_lt"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Upper limit for the average ratio of the final l-s parameter + shift divided by the final standard uncertainty. This item is + used when the average value of the shift divided by the final + standard uncertainty is too small to measure."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "shift_over_su_mean_lt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls.structure_factor_coef a owl:Class ; + :prefLabel "_refine_ls.structure_factor_coef"@en ; + cif-:_alias.definition_id "['_refine_ls_structure_factor_coef', '_refine.ls_structure_factor_coef']"@en ; + cif-:_definition.id "_refine_ls.structure_factor_coef"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Structure-factor coefficient used in the least-squares process."""@en ; + cif-:_enumeration_set.detail "['Structure factor magnitude.', 'Structure factor squared.', 'Net intensity.']"@en ; + cif-:_enumeration_set.state "['F', 'Fsqd', 'Inet']"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "structure_factor_coef"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_refine_ls.wR_factor_all a owl:Class ; + :prefLabel "_refine_ls.wR_factor_all"@en ; + cif-:_alias.definition_id "['_refine_ls_wR_factor_all', '_refine.ls_wR_factor_all']"@en ; + cif-:_definition.id "_refine_ls.wR_factor_all"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Weighted residual factors for all reflections satisfying the resolution + limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low. + See also the _refine_ls.R_factor_all definition. + + ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ + wR = ( ------------------------------ ) + ( sum w Y(meas)^2^ ) + + Y(meas) = the measured amplitude _refine_ls.structure_factor_coef + Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef + w = the least-squares weight + and the sum is taken over the specified reflections"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "wR_factor_all"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls.wR_factor_gt a owl:Class ; + :prefLabel "_refine_ls.wR_factor_gt"@en ; + cif-:_alias.definition_id "['_refine_ls_wR_factor_obs', '_refine.ls_wR_factor_obs', '_refine_ls_wR_factor_gt']"@en ; + cif-:_definition.id "_refine_ls.wR_factor_gt"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + Weighted residual factors for significantly intense reflections + (satisfying _reflns.threshold_expression) included in the refinement. + The reflections must also satisfy the resolution limits established by + _refine_ls.d_res_high and _refine_ls.d_res_low. + + ( sum w [ Y(meas_gt) - Y(calc) ]^2^ )^1/2^ + wR = ( ---------------------------------- ) + ( sum w Y(meas_gt)^2^ ) + + Y(meas_gt) = the 'observed' amplitude _refine_ls.structure_factor_coef + Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef + w = the least-squares weight + and the sum is taken over the specified reflections"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "wR_factor_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls.wR_factor_ref a owl:Class ; + :prefLabel "_refine_ls.wR_factor_ref"@en ; + cif-:_alias.definition_id "_refine_ls_wR_factor_ref"@en ; + cif-:_definition.id "_refine_ls.wR_factor_ref"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Weighted residual factors for reflections included in the refinement + which satisfy the limits specified by _refine_ls.d_res_high and + _refine_ls.d_res_low. + + ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ + wR = ( ------------------------------ ) + ( sum w Y(meas)^2^ ) + + Y(meas) = the measured amplitude _refine_ls.structure_factor_coef + Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef + w = the least-squares weight + and the sum is taken over the specified reflections"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "wR_factor_ref"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls.weighting_details a owl:Class ; + :prefLabel "_refine_ls.weighting_details"@en ; + cif-:_alias.definition_id "['_refine_ls_weighting_details', '_refine.ls_weighting_details']"@en ; + cif-:_definition.id "_refine_ls.weighting_details"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Description of special aspects of the weighting scheme used in the + least-squares refinement. Used to describe the weighting when the + value of _refine_ls.weighting_scheme is specified as 'calc'."""@en ; + cif-:_description_example.case """ + Sigdel model of Konnert-Hendrickson: + Sigdel = Afsig + Bfsig*(sin(θ)/λ - 1/6) + Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. + Afsig = 16.0, Bfsig = 60.0 at the end of refinement."""@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "weighting_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_refine_ls.weighting_scheme a owl:Class ; + :prefLabel "_refine_ls.weighting_scheme"@en ; + cif-:_alias.definition_id "['_refine_ls_weighting_scheme', '_refine.ls_weighting_scheme']"@en ; + cif-:_definition.id "_refine_ls.weighting_scheme"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + General description of the weighting scheme used in the least-squares. + An enumerated code should be contained in this description."""@en ; + cif-:_enumeration_set.detail "[\"Based on measured s.u.'s.\", 'Unit or no weights applied.', 'Calculated weights applied.']"@en ; + cif-:_enumeration_set.state "['sigma', 'unit', 'calc']"@en ; + cif-:_name.category_id "refine_ls"@en ; + cif-:_name.object_id "weighting_scheme"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :REFINE_LS, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_refine_ls_class.R_Fsqd_factor a owl:Class ; + :prefLabel "_refine_ls_class.R_Fsqd_factor"@en ; + cif-:_alias.definition_id "_refine_ls_class_R_Fsqd_factor"@en ; + cif-:_definition.id "_refine_ls_class.R_Fsqd_factor"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Residual factor R(F^2^) for reflections in this class judged + significantly intense (see _reflns.threshold_expression) and + included in refinement. See _refine_ls.R_Fsqd_factor for details."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls_class"@en ; + cif-:_name.object_id "R_Fsqd_factor"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS_CLASS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls_class.R_I_factor a owl:Class ; + :prefLabel "_refine_ls_class.R_I_factor"@en ; + cif-:_alias.definition_id "_refine_ls_class_R_I_factor"@en ; + cif-:_definition.id "_refine_ls_class.R_I_factor"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Residual factor R(I) for reflections in this class judged + significantly intense (see _reflns.threshold_expression) and + included in refinement. See _refine_ls.R_I_factor for details."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls_class"@en ; + cif-:_name.object_id "R_I_factor"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS_CLASS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls_class.R_factor_all a owl:Class ; + :prefLabel "_refine_ls_class.R_factor_all"@en ; + cif-:_alias.definition_id "_refine_ls_class_R_factor_all"@en ; + cif-:_definition.id "_refine_ls_class.R_factor_all"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Residual factor for reflections in this class included in the + refinement. See _refine_ls.R_factor_all definition for details."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls_class"@en ; + cif-:_name.object_id "R_factor_all"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS_CLASS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls_class.R_factor_gt a owl:Class ; + :prefLabel "_refine_ls_class.R_factor_gt"@en ; + cif-:_alias.definition_id "['_refine_ls_class_R_factor_gt', '_refine_ls_class_R_factor_obs']"@en ; + cif-:_definition.id "_refine_ls_class.R_factor_gt"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Residual factor for the reflections in this class judged + significantly intense (see _reflns.threshold_expression) and + included in refinement. See _refine_ls.R_factor_gt for details."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls_class"@en ; + cif-:_name.object_id "R_factor_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS_CLASS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls_class.code a owl:Class ; + :prefLabel "_refine_ls_class.code"@en ; + cif-:_alias.definition_id "_refine_ls_class_code"@en ; + cif-:_definition.id "_refine_ls_class.code"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code identifying a certain reflection class."""@en ; + cif-:_description_example.case "['1', 'm1', 's2']"@en ; + cif-:_name.category_id "refine_ls_class"@en ; + cif-:_name.linked_item_id "_reflns_class.code"@en ; + cif-:_name.object_id "code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFINE_LS_CLASS, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_refine_ls_class.d_res_high a owl:Class ; + :prefLabel "_refine_ls_class.d_res_high"@en ; + cif-:_alias.definition_id "_refine_ls_class_d_res_high"@en ; + cif-:_definition.id "_refine_ls_class.d_res_high"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Highest resolution for the reflections in this class. + This corresponds to the smallest interplanar d value."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls_class"@en ; + cif-:_name.object_id "d_res_high"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :REFINE_LS_CLASS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls_class.d_res_low a owl:Class ; + :prefLabel "_refine_ls_class.d_res_low"@en ; + cif-:_alias.definition_id "_refine_ls_class_d_res_low"@en ; + cif-:_definition.id "_refine_ls_class.d_res_low"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Lowest resolution for the reflections in this class. + This corresponds to the largest interplanar d value."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls_class"@en ; + cif-:_name.object_id "d_res_low"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :REFINE_LS_CLASS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refine_ls_class.wR_factor_all a owl:Class ; + :prefLabel "_refine_ls_class.wR_factor_all"@en ; + cif-:_alias.definition_id "_refine_ls_class_wR_factor_all"@en ; + cif-:_definition.id "_refine_ls_class.wR_factor_all"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + Weight residual for all reflections in this class judged + significantly intense (see _reflns.threshold_expression) and + included in refinement. See _refine_ls.wR_factor_all for details."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refine_ls_class"@en ; + cif-:_name.object_id "wR_factor_all"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFINE_LS_CLASS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refln.A_calc a owl:Class ; + :prefLabel "_refln.A_calc"@en ; + cif-:_alias.definition_id "_refln_A_calc"@en ; + cif-:_definition.id "_refln.A_calc"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The calculated real structure-factor component A =|Fcalc|cos(phase)"""@en ; + cif-:_method.expression "['\\n If (_diffrn_radiation.probe == \"neutron\") _units.code =\\n \"femtometres\" Else If (_diffrn_radiation.probe == \"electron\")\\n _units.code = \"volts\" Else\\n _units.code = \"electrons\"', '\\n _refln.A_calc = Real ( _refln.F_complex )']"@en ; + cif-:_method.purpose "['Definition', 'Evaluation']"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "A_calc"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refln.A_calc_su a owl:Class ; + :prefLabel "_refln.A_calc_su"@en ; + cif-:_definition.id "_refln.A_calc_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _refln.A_calc."""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") _units.code = + "femtometres" Else If (_diffrn_radiation.probe == "electron") + _units.code = "volts" Else + _units.code = "electrons\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_refln.A_calc"@en ; + cif-:_name.object_id "A_calc_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refln.A_meas a owl:Class ; + :prefLabel "_refln.A_meas"@en ; + cif-:_alias.definition_id "_refln_A_meas"@en ; + cif-:_definition.id "_refln.A_meas"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The measured real structure-factor component A =|Fmeas|cos(phase)"""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" + Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" + Else _units.code = "electrons\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "A_meas"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refln.A_meas_su a owl:Class ; + :prefLabel "_refln.A_meas_su"@en ; + cif-:_definition.id "_refln.A_meas_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _refln.A_meas."""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" + Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" + Else _units.code = "electrons\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_refln.A_meas"@en ; + cif-:_name.object_id "A_meas_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refln.B_calc a owl:Class ; + :prefLabel "_refln.B_calc"@en ; + cif-:_alias.definition_id "_refln_B_calc"@en ; + cif-:_definition.id "_refln.B_calc"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The calculated imaginary structure-factor component B =|Fcalc|sin(phase)"""@en ; + cif-:_method.expression "['\\n If (_diffrn_radiation.probe == \"neutron\") _units.code =\\n \"femtometres\" Else If (_diffrn_radiation.probe == \"electron\")\\n _units.code = \"volts\" Else\\n _units.code = \"electrons\"', '\\n _refln.B_calc = Imag ( _refln.F_complex )']"@en ; + cif-:_method.purpose "['Definition', 'Evaluation']"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "B_calc"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refln.B_calc_su a owl:Class ; + :prefLabel "_refln.B_calc_su"@en ; + cif-:_definition.id "_refln.B_calc_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _refln.B_calc."""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") _units.code = + "femtometres" Else If (_diffrn_radiation.probe == "electron") + _units.code = "volts" Else + _units.code = "electrons\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_refln.B_calc"@en ; + cif-:_name.object_id "B_calc_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refln.B_meas a owl:Class ; + :prefLabel "_refln.B_meas"@en ; + cif-:_alias.definition_id "_refln_B_meas"@en ; + cif-:_definition.id "_refln.B_meas"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The measured imaginary structure-factor component B =|Fmeas|sin(phase)"""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" + Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" + Else _units.code = "electrons\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "B_meas"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refln.B_meas_su a owl:Class ; + :prefLabel "_refln.B_meas_su"@en ; + cif-:_definition.id "_refln.B_meas_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _refln.B_meas."""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" + Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" + Else _units.code = "electrons\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_refln.B_meas"@en ; + cif-:_name.object_id "B_meas_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refln.F_calc a owl:Class ; + :prefLabel "_refln.F_calc"@en ; + cif-:_alias.definition_id "_refln_F_calc"@en ; + cif-:_definition.id "_refln.F_calc"@en ; + cif-:_definition.update "2013-02-21"@en ; + cif-:_description.text """ + The structure factor amplitude for the reflection calculated from + the atom site data."""@en ; + cif-:_method.expression "['\\n If (_diffrn_radiation.probe == \"neutron\") _units.code =\\n \"femtometres\" Else If (_diffrn_radiation.probe == \"electron\")\\n _units.code = \"volts\" Else\\n _units.code = \"electrons\"', '\\n _refln.F_calc = Magn ( _refln.F_complex )']"@en ; + cif-:_method.purpose "['Definition', 'Evaluation']"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "F_calc"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refln.F_calc_su a owl:Class ; + :prefLabel "_refln.F_calc_su"@en ; + cif-:_definition.id "_refln.F_calc_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _refln.F_calc."""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") _units.code = + "femtometres" Else If (_diffrn_radiation.probe == "electron") + _units.code = "volts" Else + _units.code = "electrons\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_refln.F_calc"@en ; + cif-:_name.object_id "F_calc_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refln.F_complex a owl:Class ; + :prefLabel "_refln.F_complex"@en ; + cif-:_alias.definition_id "_refln_F_complex"@en ; + cif-:_definition.id "_refln.F_complex"@en ; + cif-:_definition.update "2016-05-13"@en ; + cif-:_description.text """ + The structure factor vector for the reflection calculated from + the atom site data."""@en ; + cif-:_method.expression "['\\n If (_diffrn_radiation.probe == \"neutron\") _units.code =\\n \"femtometres\" Else If (_diffrn_radiation.probe == \"electron\")\\n _units.code = \"volts\" Else\\n _units.code = \"electrons\"', '\\n With r as refln\\n\\n fc = Complex (0., 0.)\\n h = r.hkl\\n\\n Loop a as atom_site {\\n\\n f = a.site_symmetry_multiplicity * a.occupancy * (\\n r.form_factor_table [a.type_symbol] +\\n _atom_type_scat[a.type_symbol].dispersion )\\n\\n Loop s as space_group_symop {\\n\\n t = Exp(-h * s.R * a.matrix_beta * s.RT * h)\\n\\n fc += f * t * ExpImag(TwoPi *( h *( s.R * a.fract_xyz + s.T)))\\n } }\\n _refln.F_complex = fc / _space_group.multiplicity']"@en ; + cif-:_method.purpose "['Definition', 'Evaluation']"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "F_complex"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Complex"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :REFLN, + cif-:Complex, + cif-:Derived, + cif-:Measurand, + cif-:Single . + +:_refln.F_complex_su a owl:Class ; + :prefLabel "_refln.F_complex_su"@en ; + cif-:_definition.id "_refln.F_complex_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _refln.F_complex."""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") _units.code = + "femtometres" Else If (_diffrn_radiation.probe == "electron") + _units.code = "volts" Else + _units.code = "electrons\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_refln.F_complex"@en ; + cif-:_name.object_id "F_complex_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Complex"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFLN, + cif-:Complex, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refln.F_meas a owl:Class ; + :prefLabel "_refln.F_meas"@en ; + cif-:_alias.definition_id "_refln_F_meas"@en ; + cif-:_definition.id "_refln.F_meas"@en ; + cif-:_definition.update "2013-02-21"@en ; + cif-:_description.text """ + The structure factor amplitude for the reflection derived from the + measured intensities."""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" + Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" + Else _units.code = "electrons\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "F_meas"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refln.F_meas_su a owl:Class ; + :prefLabel "_refln.F_meas_su"@en ; + cif-:_alias.definition_id "['_refln_F_sigma', '_refln.F_meas_sigma', '_refln_F_meas_su']"@en ; + cif-:_definition.id "_refln.F_meas_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the measured structure factor amplitude."""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" + Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" + Else _units.code = "electrons\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_refln.F_meas"@en ; + cif-:_name.object_id "F_meas_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refln.F_squared_calc a owl:Class ; + :prefLabel "_refln.F_squared_calc"@en ; + cif-:_alias.definition_id "_refln_F_squared_calc"@en ; + cif-:_definition.id "_refln.F_squared_calc"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The structure factor amplitude squared for the reflection calculated from + the atom site data."""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") + _units.code = "femtometre_squared" + Else If (_diffrn_radiation.probe == "electron") + _units.code = "volt_squared" + Else _units.code = "electron_squared\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "F_squared_calc"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refln.F_squared_calc_su a owl:Class ; + :prefLabel "_refln.F_squared_calc_su"@en ; + cif-:_definition.id "_refln.F_squared_calc_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _refln.F_squared_calc."""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") + _units.code = "femtometre_squared" + Else If (_diffrn_radiation.probe == "electron") + _units.code = "volt_squared" + Else _units.code = "electron_squared\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_refln.F_squared_calc"@en ; + cif-:_name.object_id "F_squared_calc_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refln.F_squared_meas a owl:Class ; + :prefLabel "_refln.F_squared_meas"@en ; + cif-:_alias.definition_id "_refln_F_squared_meas"@en ; + cif-:_definition.id "_refln.F_squared_meas"@en ; + cif-:_definition.update "2013-02-21"@en ; + cif-:_description.text """ + The structure factor amplitude for the reflection derived from the + measured intensities."""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") + _units.code = "femtometre_squared" + Else If (_diffrn_radiation.probe == "electron") + _units.code = "volt_squared" + Else _units.code = "electron_squared\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "F_squared_meas"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refln.F_squared_meas_su a owl:Class ; + :prefLabel "_refln.F_squared_meas_su"@en ; + cif-:_alias.definition_id "['_refln_F_squared_sigma', '_refln.F_squared_sigma', '_refln_F_squared_meas_su']"@en ; + cif-:_definition.id "_refln.F_squared_meas_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the measured structure factor squared."""@en ; + cif-:_method.expression """ + If (_diffrn_radiation.probe == "neutron") + _units.code = "femtometre_squared" + Else If (_diffrn_radiation.probe == "electron") + _units.code = "volt_squared" + Else _units.code = "electron_squared\""""@en ; + cif-:_method.purpose "Definition"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_refln.F_squared_meas"@en ; + cif-:_name.object_id "F_squared_meas_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refln.Lp_factor a owl:Class ; + :prefLabel "_refln.Lp_factor"@en ; + cif-:_alias.definition_id "_refln_Lp_factor"@en ; + cif-:_definition.id "_refln.Lp_factor"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The Lorentz-polarization factor appropriate for the instrument + used to measure the diffraction intensity. This is applied to + convert the net intensity into the measured F squared."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "Lp_factor"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLN, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_refln.class_code a owl:Class ; + :prefLabel "_refln.class_code"@en ; + cif-:_alias.definition_id "_refln_class_code"@en ; + cif-:_definition.id "_refln.class_code"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code identifying the class to which this reflection has been + assigned. This code must match a value of _reflns_class.code. + Reflections may be grouped into classes for a variety of + purposes. For example, for modulated structures each reflection + class may be defined by the number m=sum|m~i~|, where the m~i~ + are the integer coefficients that, in addition to h,k,l, index + the corresponding diffraction vector in the basis defined + for the reciprocal lattice."""@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_reflns_class.code"@en ; + cif-:_name.object_id "class_code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFLN, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_refln.d_spacing a owl:Class ; + :prefLabel "_refln.d_spacing"@en ; + cif-:_alias.definition_id "_refln_d_spacing"@en ; + cif-:_definition.id "_refln.d_spacing"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The distance in angstroms between lattice planes in the crystal + with the indices _refln.hkl for this reflection."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + _refln.d_spacing = 1 / (2 * _refln.sin_theta_over_lambda)"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "d_spacing"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refln.fom a owl:Class ; + :prefLabel "_refln.fom"@en ; + cif-:_definition.id "_refln.fom"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The figure of merit m for this reflection. + + int P~α~ exp(i*α) dα + m = -------------------- + int P~α~ dα + + P~α~ = the probability that the phase angle α is correct + + int is taken over the range α = 0 to 2 π."""@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "fom"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refln.form_factor_table a owl:Class ; + :prefLabel "_refln.form_factor_table"@en ; + cif-:_definition.id "_refln.form_factor_table"@en ; + cif-:_definition.update "2023-06-16"@en ; + cif-:_description.text """ + Atomic scattering factor table for the scattering angle + of this diffraction vector and atom types in structure."""@en ; + cif-:_method.expression "['\\n _units.code = \"none\"\\n\\n If (_diffrn_radiation.probe == \"neutron\")\\n _units.code = \"femtometres\"', \"\\n With r as refln\\n\\n table = Table ()\\n s = r.sin_theta_over_lambda\\n\\n Loop t as atom_type {\\n\\n If (_diffrn_radiation.probe == 'neutron') {\\n\\n f = t.length_neutron\\n\\n } Else If (s < 2.0 ) {\\n\\n c = t.Cromer_Mann_coeffs\\n\\n f = (c[0] + c[1] * Exp (-c[2] * s*s)\\n + c[3] * Exp (-c[4] * s*s)\\n + c[5] * Exp (-c[6] * s*s)\\n + c[7] * Exp (-c[8] * s*s))\\n } Else {\\n\\n c = t.hi_ang_Fox_coeffs\\n\\n f = Exp ( c[0] + c[1]*s + c[2]*s*s + c[3]*s*s*s )\\n }\\n\\n table [ t.symbol ] = f\\n\\n }\\n _refln.form_factor_table = table\"]"@en ; + cif-:_method.purpose "['Definition', 'Evaluation']"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "form_factor_table"@en ; + cif-:_type.container "Table"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Table . + +:_refln.hkl a owl:Class ; + :prefLabel "_refln.hkl"@en ; + cif-:_definition.id "_refln.hkl"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The Miller indices as a reciprocal space vector."""@en ; + cif-:_method.expression """ + With r as refln + + _refln.hkl = [r.index_h, r.index_k, r.index_l]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "hkl"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Integer, + cif-:Matrix, + cif-:Number . + +:_refln.include_status a owl:Class ; + :prefLabel "_refln.include_status"@en ; + cif-:_alias.definition_id "['_refln_include_status', '_refln_observed_status', '_refln.observed_status', '_refln.status']"@en ; + cif-:_definition.id "_refln.include_status"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Code indicating how the reflection was included in the refinement + and R-factor calculations."""@en ; + cif-:_enumeration_set.detail "['ob : within _reflns.threshold_expression; within d-res limits.', 'lt : without _reflns.threshold_expression; within d-res limits.', 'sa : systematically absent reflection due to symmetry.', 'du : deemed unreliable measurement -- not used.', 'hd : above _refine_ls.d_res_high.', 'ld : below _refine_ls.d_res_low.']"@en ; + cif-:_enumeration_set.state "['o', '<', '-', 'x', 'h', 'l']"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "include_status"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :REFLN, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_refln.index_h a owl:Class ; + :prefLabel "_refln.index_h"@en ; + cif-:_alias.definition_id "_refln_index_h"@en ; + cif-:_definition.id "_refln.index_h"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "index_h"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_refln.index_k a owl:Class ; + :prefLabel "_refln.index_k"@en ; + cif-:_alias.definition_id "_refln_index_k"@en ; + cif-:_definition.id "_refln.index_k"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "index_k"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_refln.index_l a owl:Class ; + :prefLabel "_refln.index_l"@en ; + cif-:_alias.definition_id "_refln_index_l"@en ; + cif-:_definition.id "_refln.index_l"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "index_l"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLN, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_refln.intensity_calc a owl:Class ; + :prefLabel "_refln.intensity_calc"@en ; + cif-:_alias.definition_id "_refln_intensity_calc"@en ; + cif-:_definition.id "_refln.intensity_calc"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The intensity of the reflection calculated from the atom site data."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + _refln.intensity_calc = _refln.F_squared_calc / _refln.Lp_factor"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "intensity_calc"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refln.intensity_calc_su a owl:Class ; + :prefLabel "_refln.intensity_calc_su"@en ; + cif-:_definition.id "_refln.intensity_calc_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _refln.intensity_calc."""@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_refln.intensity_calc"@en ; + cif-:_name.object_id "intensity_calc_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refln.intensity_meas a owl:Class ; + :prefLabel "_refln.intensity_meas"@en ; + cif-:_alias.definition_id "_refln_intensity_meas"@en ; + cif-:_definition.id "_refln.intensity_meas"@en ; + cif-:_definition.update "2013-04-11"@en ; + cif-:_description.text """ + The intensity of the reflection derived from the diffraction measurements."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "intensity_meas"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLN, + cif-:Measurand, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_refln.intensity_meas_su a owl:Class ; + :prefLabel "_refln.intensity_meas_su"@en ; + cif-:_alias.definition_id "['_refln_intensity_meas_su', '_refln.intensity_sigma', '_refln_intensity_sigma']"@en ; + cif-:_definition.id "_refln.intensity_meas_su"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Standard uncertainty of the measured intensity."""@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_refln.intensity_meas"@en ; + cif-:_name.object_id "intensity_meas_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refln.mean_path_length_tbar a owl:Class ; + :prefLabel "_refln.mean_path_length_tbar"@en ; + cif-:_alias.definition_id "_refln_mean_path_length_tbar"@en ; + cif-:_definition.id "_refln.mean_path_length_tbar"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Mean path length through the crystal for this diffraction vector."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "mean_path_length_tbar"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "millimetres"@en ; + rdfs:subClassOf :REFLN, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_refln.phase_calc a owl:Class ; + :prefLabel "_refln.phase_calc"@en ; + cif-:_alias.definition_id "_refln_phase_calc"@en ; + cif-:_definition.id "_refln.phase_calc"@en ; + cif-:_definition.update "2013-04-27"@en ; + cif-:_description.text """ + The phase of the calculated structure-factor."""@en ; + cif-:_enumeration.range "0.0:360.0"@en ; + cif-:_method.expression """ + phase = Atan2d ( _refln.B_calc, _refln.A_calc ) + If(phase < 0.) _refln.phase_calc = phase + 360. + Else _refln.phase_calc = phase"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "phase_calc"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refln.phase_calc_su a owl:Class ; + :prefLabel "_refln.phase_calc_su"@en ; + cif-:_definition.id "_refln.phase_calc_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _refln.phase_calc."""@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_refln.phase_calc"@en ; + cif-:_name.object_id "phase_calc_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refln.phase_meas a owl:Class ; + :prefLabel "_refln.phase_meas"@en ; + cif-:_alias.definition_id "_refln_phase_meas"@en ; + cif-:_definition.id "_refln.phase_meas"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The phase of the measured structure-factor. This may be derived from + the atom site data if available or from the phase solution process + prior to determination of the structure."""@en ; + cif-:_enumeration.range "0.0:360.0"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "phase_meas"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_refln.phase_meas_su a owl:Class ; + :prefLabel "_refln.phase_meas_su"@en ; + cif-:_definition.id "_refln.phase_meas_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _refln.phase_meas."""@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_refln.phase_meas"@en ; + cif-:_name.object_id "phase_meas_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "degrees"@en ; + rdfs:subClassOf :REFLN, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_refln.refinement_status a owl:Class ; + :prefLabel "_refln.refinement_status"@en ; + cif-:_alias.definition_id "_refln_refinement_status"@en ; + cif-:_definition.id "_refln.refinement_status"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Status code of reflection in the structure refinement process."""@en ; + cif-:_enumeration_set.detail "['Included in ls process.', 'Excluded from ls process.', 'Excluded due to extinction.']"@en ; + cif-:_enumeration_set.state "['incl', 'excl', 'extn']"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "refinement_status"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :REFLN, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_refln.scale_group_code a owl:Class ; + :prefLabel "_refln.scale_group_code"@en ; + cif-:_alias.definition_id "_refln_scale_group_code"@en ; + cif-:_definition.id "_refln.scale_group_code"@en ; + cif-:_definition.update "2021-11-04"@en ; + cif-:_description.text """ + Code identifying the scale (if there is more than one scale) used + convert the measured structure factor to a common absolute value."""@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_reflns_scale.group_code"@en ; + cif-:_name.object_id "scale_group_code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFLN, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_refln.sin_theta_over_lambda a owl:Class ; + :prefLabel "_refln.sin_theta_over_lambda"@en ; + cif-:_alias.definition_id "['_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda']"@en ; + cif-:_definition.id "_refln.sin_theta_over_lambda"@en ; + cif-:_definition.update "2013-03-07"@en ; + cif-:_description.text """ + The sin(θ)/λ value for this reflection."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_method.expression """ + With r as refln + h = r.hkl + G = _cell.reciprocal_metric_tensor + + r.sin_theta_over_lambda = Sqrt ( h * G * h ) / 2."""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "sin_theta_over_lambda"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "reciprocal_angstroms"@en ; + rdfs:subClassOf :REFLN, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refln.symmetry_epsilon a owl:Class ; + :prefLabel "_refln.symmetry_epsilon"@en ; + cif-:_alias.definition_id "_refln_symmetry_epsilon"@en ; + cif-:_definition.id "_refln.symmetry_epsilon"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The symmetry reinforcement factor corresponding to the number of + times the reflection indices are generated identically from the + space-group symmetry operations."""@en ; + cif-:_enumeration.range "1:48"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "symmetry_epsilon"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLN, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_refln.symmetry_multiplicity a owl:Class ; + :prefLabel "_refln.symmetry_multiplicity"@en ; + cif-:_alias.definition_id "_refln_symmetry_multiplicity"@en ; + cif-:_definition.id "_refln.symmetry_multiplicity"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The number of reflections symmetry-equivalent under the Laue + symmetry to the present reflection. In the Laue symmetry, Friedel + opposites (h k l and -h -k -l) are equivalent. Tables of + symmetry-equivalent reflections are available in International + Tables for Crystallography, Volume A (1987), section 10.2."""@en ; + cif-:_enumeration.range "1:48"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "symmetry_multiplicity"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLN, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_refln.wavelength a owl:Class ; + :prefLabel "_refln.wavelength"@en ; + cif-:_alias.definition_id "_refln_wavelength"@en ; + cif-:_definition.id "_refln.wavelength"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The mean wavelength in angstroms of radiation used to measure + this reflection. This is an important parameter for data + collected using energy-dispersive detectors or the Laue method."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.object_id "wavelength"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :REFLN, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_refln.wavelength_id a owl:Class ; + :prefLabel "_refln.wavelength_id"@en ; + cif-:_alias.definition_id "_refln_wavelength_id"@en ; + cif-:_definition.id "_refln.wavelength_id"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code identifying the wavelength in DIFFRN_RADIATION_WAVELENGTH list."""@en ; + cif-:_name.category_id "refln"@en ; + cif-:_name.linked_item_id "_diffrn_radiation_wavelength.id"@en ; + cif-:_name.object_id "wavelength_id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Related"@en ; + rdfs:subClassOf :REFLN, + cif-:Link, + cif-:Related, + cif-:Single, + cif-:Word . + +:_reflns.Friedel_coverage a owl:Class ; + :prefLabel "_reflns.Friedel_coverage"@en ; + cif-:_alias.definition_id "_reflns_Friedel_coverage"@en ; + cif-:_definition.id "_reflns.Friedel_coverage"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + The proportion of Friedel related reflections present in the number of + the 'independent reflections' specified by the item _reflns.number_total. + + This proportion is calculated as the ratio: + + [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry) + + where, working from the DIFFRN_REFLN list, + + N(Crystal class) is the number of reflections obtained on + averaging under the symmetry of the crystal class + N(Laue symmetry) is the number of reflections obtained on + averaging under the Laue symmetry. + + (a) For centrosymmetric structures its value is + necessarily equal to 0.0 as the crystal class + is identical to the Laue symmetry. + (b) For whole-sphere data for a crystal in the space + group P1, _reflns.Friedel_coverage is equal to 1.0, + as no reflection h k l is equivalent to -h -k -l + in the crystal class and all Friedel pairs + {h k l; -h -k -l} have been measured. + (c) For whole-sphere data in space group Pmm2, the value + will be < 1.0 because although reflections h k l and + -h -k -l are not equivalent when h k l indices are + non-zero, they are when l=0. + (d) For a crystal in the group Pmm2 measurements of the + two inequivalent octants h >= 0, k >=0, l lead to the + same value as in (c), whereas measurements of the + two equivalent octants h >= 0, k, l >= 0 will lead to + a zero value for _reflns.Friedel_coverage."""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "Friedel_coverage"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_reflns.Friedel_fraction_full a owl:Class ; + :prefLabel "_reflns.Friedel_fraction_full"@en ; + cif-:_alias.definition_id "_reflns_Friedel_fraction_full"@en ; + cif-:_definition.id "_reflns.Friedel_fraction_full"@en ; + cif-:_definition.update "2013-01-20"@en ; + cif-:_description.text """ + The ratio of Friedel pairs measured to _diffrn_reflns.theta_full + to the number theoretically possible (ignoring reflections in + centric projections and systematic absences throughout). + In contrast to _reflns.Friedel_coverage this can take values in + the full range 0 to 1 for any non-centrosymmetric space group, + and so one can see at a glance how completely the Friedel pairs + have been measured. For centrosymmetric space groups the value + would be given as not-applicable '.'"""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "Friedel_fraction_full"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_reflns.Friedel_fraction_max a owl:Class ; + :prefLabel "_reflns.Friedel_fraction_max"@en ; + cif-:_alias.definition_id "_reflns_Friedel_fraction_max"@en ; + cif-:_definition.id "_reflns.Friedel_fraction_max"@en ; + cif-:_definition.update "2013-01-20"@en ; + cif-:_description.text """ + The ratio of Friedel pairs measured to _diffrn_reflns.theta_max + to the number theoretically possible (ignoring reflections in + centric projections and systematic absences throughout). + In contrast to _reflns.Friedel_coverage this can take values in + the full range 0 to 1 for any non-centrosymmetric space group, + and so one can see at a glance how completely the Friedel pairs + have been measured. For centrosymmetric space groups the value + would be given as not-applicable '.'"""@en ; + cif-:_enumeration.range "0.0:1.0"@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "Friedel_fraction_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_reflns.apply_dispersion_to_Fcalc a owl:Class ; + :prefLabel "_reflns.apply_dispersion_to_Fcalc"@en ; + cif-:_definition.id "_reflns.apply_dispersion_to_Fcalc"@en ; + cif-:_definition.update "2019-01-09"@en ; + cif-:_description.text """ + Yes or No flag on whether the anomalous dispersion scattering + components will be applied in the F complex calculation. + See _refln.F_complex"""@en ; + cif-:_enumeration_set.detail "['Apply dispersion.', 'Abbreviation for \"yes\".', 'Do not apply dispersion.', 'Abbreviation for \"no\".']"@en ; + cif-:_enumeration_set.state "['yes', 'y', 'no', 'n']"@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "apply_dispersion_to_Fcalc"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :REFLNS, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_reflns.d_resolution_high a owl:Class ; + :prefLabel "_reflns.d_resolution_high"@en ; + cif-:_alias.definition_id "_reflns_d_resolution_high"@en ; + cif-:_definition.id "_reflns.d_resolution_high"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Highest resolution for the final REFLN data set. + This corresponds to the smallest interplanar d value."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "d_resolution_high"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :REFLNS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_reflns.d_resolution_low a owl:Class ; + :prefLabel "_reflns.d_resolution_low"@en ; + cif-:_alias.definition_id "_reflns_d_resolution_low"@en ; + cif-:_definition.id "_reflns.d_resolution_low"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Lowest resolution for the final REFLN data set. + This corresponds to the largest interplanar d value."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "d_resolution_low"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :REFLNS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_reflns.limit_h_max a owl:Class ; + :prefLabel "_reflns.limit_h_max"@en ; + cif-:_alias.definition_id "_reflns_limit_h_max"@en ; + cif-:_definition.id "_reflns.limit_h_max"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "limit_h_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns.limit_h_min a owl:Class ; + :prefLabel "_reflns.limit_h_min"@en ; + cif-:_alias.definition_id "_reflns_limit_h_min"@en ; + cif-:_definition.id "_reflns.limit_h_min"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "limit_h_min"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns.limit_k_max a owl:Class ; + :prefLabel "_reflns.limit_k_max"@en ; + cif-:_alias.definition_id "_reflns_limit_k_max"@en ; + cif-:_definition.id "_reflns.limit_k_max"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "limit_k_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns.limit_k_min a owl:Class ; + :prefLabel "_reflns.limit_k_min"@en ; + cif-:_alias.definition_id "_reflns_limit_k_min"@en ; + cif-:_definition.id "_reflns.limit_k_min"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "limit_k_min"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns.limit_l_max a owl:Class ; + :prefLabel "_reflns.limit_l_max"@en ; + cif-:_alias.definition_id "_reflns_limit_l_max"@en ; + cif-:_definition.id "_reflns.limit_l_max"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "limit_l_max"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns.limit_l_min a owl:Class ; + :prefLabel "_reflns.limit_l_min"@en ; + cif-:_alias.definition_id "_reflns_limit_l_min"@en ; + cif-:_definition.id "_reflns.limit_l_min"@en ; + cif-:_definition.update "2013-04-16"@en ; + cif-:_description.text """ + The index of a reciprocal space vector."""@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "limit_l_min"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns.limit_max a owl:Class ; + :prefLabel "_reflns.limit_max"@en ; + cif-:_definition.id "_reflns.limit_max"@en ; + cif-:_definition.update "2013-01-15"@en ; + cif-:_description.text """ + Maximum Miller indices of refined diffraction reflections."""@en ; + cif-:_method.expression """ + With t as reflns + + _reflns.limit_max = [t.limit_h_max,t.limit_k_max,t.limit_l_max]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "limit_max"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS, + cif-:Assigned, + cif-:Matrix, + cif-:Number, + cif-:Real . + +:_reflns.limit_min a owl:Class ; + :prefLabel "_reflns.limit_min"@en ; + cif-:_definition.id "_reflns.limit_min"@en ; + cif-:_definition.update "2013-01-15"@en ; + cif-:_description.text """ + Minimum Miller indices of refined diffraction reflections."""@en ; + cif-:_method.expression """ + With t as reflns + + _reflns.limit_min = [t.limit_h_min,t.limit_k_min,t.limit_l_min]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "limit_min"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS, + cif-:Assigned, + cif-:Integer, + cif-:Matrix, + cif-:Number . + +:_reflns.number_gt a owl:Class ; + :prefLabel "_reflns.number_gt"@en ; + cif-:_alias.definition_id "['_reflns_number_gt', '_reflns_number_observed', '_reflns_number_obs', '_reflns.number_obs']"@en ; + cif-:_definition.id "_reflns.number_gt"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Count of reflections in the REFLN set (not the DIFFRN_REFLN set) which + are significantly intense (see _reflns.threshold_expression). It may + include Friedel equivalent reflections (i.e. those which are equivalent + under the Laue symmetry but inequivalent under the crystal class), + depending on the nature of the structure and the procedures used."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "number_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns.number_total a owl:Class ; + :prefLabel "_reflns.number_total"@en ; + cif-:_alias.definition_id "['_reflns_number_total', '_reflns_number_all', '_reflns.number_all']"@en ; + cif-:_definition.id "_reflns.number_total"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Number of reflections in the REFLN set (not the DIFFRN_REFLN set). It may + include Friedel equivalent reflections (i.e. those which are equivalent + under the Laue symmetry but inequivalent under the crystal class), + depending on the nature of the structure and the procedures used."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "number_total"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns.special_details a owl:Class ; + :prefLabel "_reflns.special_details"@en ; + cif-:_alias.definition_id "['_reflns_special_details', '_reflns.details']"@en ; + cif-:_definition.id "_reflns.special_details"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Description of the properties of the REFLN reflection list that is not + given in other data items. Should include details about the averaging + of symmetry-equivalent reflections including Friedel pairs."""@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "special_details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :REFLNS, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_reflns.threshold_expression a owl:Class ; + :prefLabel "_reflns.threshold_expression"@en ; + cif-:_alias.definition_id "['_reflns_threshold_expression', '_reflns_observed_criterion', '_reflns.observed_criterion']"@en ; + cif-:_definition.id "_reflns.threshold_expression"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Description of the criterion used to classify a reflection as having a + "significant intensity". This criterion is usually expressed in terms + of a u(I) or u(F) threshold. "u" is the standard uncertainty."""@en ; + cif-:_description_example.case "I>2u(I)"@en ; + cif-:_name.category_id "reflns"@en ; + cif-:_name.object_id "threshold_expression"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :REFLNS, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_reflns_class.R_Fsqd_factor a owl:Class ; + :prefLabel "_reflns_class.R_Fsqd_factor"@en ; + cif-:_alias.definition_id "_reflns_class_R_Fsqd_factor"@en ; + cif-:_definition.id "_reflns_class.R_Fsqd_factor"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Residual factor R(F^2^) for reflections in this class judged + significantly intense (i.e. greater than required by the + _reflns.threshold_expression) and included in the refinement. + + sum | F(meas_gt)^2^ - F(calc)^2^ | + R(Fsqd gt) = ------------------------------------ + sum F(meas_gt)^2^ + + F(meas_gt)^2^ = square of the 'observed' structure-factor + F(calc )^2^ = square of the calculated structure-factor + + and the sum is taken over the specified reflections"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_class"@en ; + cif-:_name.object_id "R_Fsqd_factor"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_CLASS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_reflns_class.R_I_factor a owl:Class ; + :prefLabel "_reflns_class.R_I_factor"@en ; + cif-:_alias.definition_id "_reflns_class_R_I_factor"@en ; + cif-:_definition.id "_reflns_class.R_I_factor"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Residual factor R(I) for reflections in this class judged + significantly intense (i.e. greater than required by the + _reflns.threshold_expression) and included in the refinement. + + sum | I(meas_gt) - I(calc) | + R(I gt) = ---------------------------- + sum | I(meas_gt) | + + I(meas_gt) = the net 'observed' intensity + I(calc ) = the net calculated intensity + + and the sum is taken over the specified reflections"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_class"@en ; + cif-:_name.object_id "R_I_factor"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_CLASS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_reflns_class.R_factor_all a owl:Class ; + :prefLabel "_reflns_class.R_factor_all"@en ; + cif-:_alias.definition_id "_reflns_class_R_factor_all"@en ; + cif-:_definition.id "_reflns_class.R_factor_all"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Residual factor for reflections in this class used in refinement. + + sum | F(meas) - F(calc) | + R(F all) = ------------------------ + sum | F(meas) | + + F(meas) = the measured structure-factor amplitudes + F(calc) = the calculated structure-factor amplitudes + + and the sum is taken over the specified reflections"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_class"@en ; + cif-:_name.object_id "R_factor_all"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_CLASS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_reflns_class.R_factor_gt a owl:Class ; + :prefLabel "_reflns_class.R_factor_gt"@en ; + cif-:_alias.definition_id "['_reflns_class_R_factor_gt', '_reflns_class_R_factor_observed']"@en ; + cif-:_definition.id "_reflns_class.R_factor_gt"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Residual factor for the reflections in this class judged + significantly intense (i.e. greater than required by the + _reflns.threshold_expression) and included in the refinement. + + sum | F(meas_gt) - F(calc) | + R(F gt) = -------------------------------- + sum | F(meas_gt) | + + F(meas) = the measured structure-factor amplitudes + F(calc) = the calculated structure-factor amplitudes + + and the sum is taken over the specified reflections"""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_class"@en ; + cif-:_name.object_id "R_factor_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_CLASS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_reflns_class.code a owl:Class ; + :prefLabel "_reflns_class.code"@en ; + cif-:_alias.definition_id "_reflns_class_code"@en ; + cif-:_definition.id "_reflns_class.code"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code identifying a reflection class."""@en ; + cif-:_description_example.case "c1"@en ; + cif-:_name.category_id "reflns_class"@en ; + cif-:_name.object_id "code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :REFLNS_CLASS, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_reflns_class.d_res_high a owl:Class ; + :prefLabel "_reflns_class.d_res_high"@en ; + cif-:_alias.definition_id "_reflns_class_d_res_high"@en ; + cif-:_definition.id "_reflns_class.d_res_high"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Highest resolution for the reflections in this class. + This corresponds to the smallest interplanar d value."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_class"@en ; + cif-:_name.object_id "d_res_high"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :REFLNS_CLASS, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_reflns_class.d_res_low a owl:Class ; + :prefLabel "_reflns_class.d_res_low"@en ; + cif-:_alias.definition_id "_reflns_class_d_res_low"@en ; + cif-:_definition.id "_reflns_class.d_res_low"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Lowest resolution for the reflections in this class. + This corresponds to the largest interplanar d value."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_class"@en ; + cif-:_name.object_id "d_res_low"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :REFLNS_CLASS, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_reflns_class.description a owl:Class ; + :prefLabel "_reflns_class.description"@en ; + cif-:_alias.definition_id "_reflns_class_description"@en ; + cif-:_definition.id "_reflns_class.description"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Description of a reflection class."""@en ; + cif-:_description_example.case "H0L0 common projection reflections"@en ; + cif-:_name.category_id "reflns_class"@en ; + cif-:_name.object_id "description"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :REFLNS_CLASS, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_reflns_class.number_gt a owl:Class ; + :prefLabel "_reflns_class.number_gt"@en ; + cif-:_alias.definition_id "['_reflns_class_number_observed', '_reflns_class_number_gt']"@en ; + cif-:_definition.id "_reflns_class.number_gt"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Count of reflections in this REFLN class (not the DIFFRN_REFLN set) + which are significantly intense (see _reflns.threshold_expression). It may + include Friedel equivalent reflections (i.e. those which are equivalent + under the Laue symmetry but inequivalent under the crystal class), + depending on the nature of the structure and the procedures used."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "reflns_class"@en ; + cif-:_name.object_id "number_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_CLASS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns_class.number_total a owl:Class ; + :prefLabel "_reflns_class.number_total"@en ; + cif-:_alias.definition_id "_reflns_class_number_total"@en ; + cif-:_definition.id "_reflns_class.number_total"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Count of reflections in this REFLN class (not the DIFFRN_REFLN set). It + may include Friedel equivalent reflections (those which are equivalent + under the Laue symmetry but inequivalent under the crystal class), + depending on the nature of the structure and the procedures used."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "reflns_class"@en ; + cif-:_name.object_id "number_total"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_CLASS, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns_class.wR_factor_all a owl:Class ; + :prefLabel "_reflns_class.wR_factor_all"@en ; + cif-:_alias.definition_id "_reflns_class_wR_factor_all"@en ; + cif-:_definition.id "_reflns_class.wR_factor_all"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + For each reflection class, the weighted residual factors for all + reflections included in the refinement. The reflections also + satisfy the resolution limits established by + _reflns_class.d_res_high and _reflns_class.d_res_low. + + ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ + wR = ( ------------------------------- ) + ( sum w Y(meas)^2^ ) + + Y(meas) = the measured amplitudes specified by + _refine_ls.structure_factor_coef + Y(calc) = the calculated amplitudes specified by + _refine_ls.structure_factor_coef + w = the least-squares weights + + and the sum is taken over the reflections of this class."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_class"@en ; + cif-:_name.object_id "wR_factor_all"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_CLASS, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_reflns_scale.group_code a owl:Class ; + :prefLabel "_reflns_scale.group_code"@en ; + cif-:_alias.definition_id "_reflns_scale_group_code"@en ; + cif-:_definition.id "_reflns_scale.group_code"@en ; + cif-:_definition.update "2021-11-04"@en ; + cif-:_description.text """ + Code identifying a reflection scale group. These names need not + correspond to _diffrn_scale_group.code names."""@en ; + cif-:_name.category_id "reflns_scale"@en ; + cif-:_name.object_id "group_code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :REFLNS_SCALE, + cif-:Assigned, + cif-:Encode, + cif-:Single, + cif-:Word . + +:_reflns_scale.meas_F a owl:Class ; + :prefLabel "_reflns_scale.meas_F"@en ; + cif-:_alias.definition_id "_reflns_scale_meas_F"@en ; + cif-:_definition.id "_reflns_scale.meas_F"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Structure factor scale for this scale group."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_scale"@en ; + cif-:_name.object_id "meas_F"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SCALE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_reflns_scale.meas_F_squared a owl:Class ; + :prefLabel "_reflns_scale.meas_F_squared"@en ; + cif-:_alias.definition_id "_reflns_scale_meas_F_squared"@en ; + cif-:_definition.id "_reflns_scale.meas_F_squared"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Structure factor squared scale for this scale group."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_scale"@en ; + cif-:_name.object_id "meas_F_squared"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SCALE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_reflns_scale.meas_F_squared_su a owl:Class ; + :prefLabel "_reflns_scale.meas_F_squared_su"@en ; + cif-:_definition.id "_reflns_scale.meas_F_squared_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _reflns_scale.meas_F_squared."""@en ; + cif-:_name.category_id "reflns_scale"@en ; + cif-:_name.linked_item_id "_reflns_scale.meas_F_squared"@en ; + cif-:_name.object_id "meas_F_squared_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SCALE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_reflns_scale.meas_F_su a owl:Class ; + :prefLabel "_reflns_scale.meas_F_su"@en ; + cif-:_definition.id "_reflns_scale.meas_F_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _reflns_scale.meas_F."""@en ; + cif-:_name.category_id "reflns_scale"@en ; + cif-:_name.linked_item_id "_reflns_scale.meas_F"@en ; + cif-:_name.object_id "meas_F_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SCALE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_reflns_scale.meas_intensity a owl:Class ; + :prefLabel "_reflns_scale.meas_intensity"@en ; + cif-:_alias.definition_id "_reflns_scale_meas_intensity"@en ; + cif-:_definition.id "_reflns_scale.meas_intensity"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Net intensity scale for this scale group."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_scale"@en ; + cif-:_name.object_id "meas_intensity"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Measurand"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SCALE, + cif-:Derived, + cif-:Measurand, + cif-:Real, + cif-:Single . + +:_reflns_scale.meas_intensity_su a owl:Class ; + :prefLabel "_reflns_scale.meas_intensity_su"@en ; + cif-:_definition.id "_reflns_scale.meas_intensity_su"@en ; + cif-:_definition.update "2023-07-01"@en ; + cif-:_description.text """ + Standard uncertainty of _reflns_scale.meas_intensity."""@en ; + cif-:_name.category_id "reflns_scale"@en ; + cif-:_name.linked_item_id "_reflns_scale.meas_intensity"@en ; + cif-:_name.object_id "meas_intensity_su"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "SU"@en ; + cif-:_type.source "Related"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SCALE, + cif-:Real, + cif-:Related, + cif-:SU, + cif-:Single . + +:_reflns_shell.Rmerge_F_all a owl:Class ; + :prefLabel "_reflns_shell.Rmerge_F_all"@en ; + cif-:_alias.definition_id "_reflns_shell_Rmerge_F_all"@en ; + cif-:_definition.id "_reflns_shell.Rmerge_F_all"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Rmerge(F) for all reflections in a given shell. + + sum~i~ ( sum~j~ | F~j~ - | ) + Rmerge(F) = -------------------------------- + sum~i~ ( sum~j~ ) + + F~j~ = the amplitude of the jth observation of reflection i + = the mean of the amplitudes of all observations of + reflection i + + sum~i~ is taken over all reflections + sum~j~ is taken over all observations of each reflection."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "Rmerge_F_all"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_reflns_shell.Rmerge_F_gt a owl:Class ; + :prefLabel "_reflns_shell.Rmerge_F_gt"@en ; + cif-:_alias.definition_id "['_reflns_shell_Rmerge_F_obs', '_reflns_shell.Rmerge_F_obs', '_reflns_shell_Rmerge_F_gt']"@en ; + cif-:_definition.id "_reflns_shell.Rmerge_F_gt"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Rmerge(F) for reflections in a shell which are significantly intense + (see _reflns.threshold_expression). The residual merge expression is + shown in the _reflns_shell.Rmerge_F_all definition."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "Rmerge_F_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_reflns_shell.Rmerge_I_all a owl:Class ; + :prefLabel "_reflns_shell.Rmerge_I_all"@en ; + cif-:_alias.definition_id "_reflns_shell_Rmerge_I_all"@en ; + cif-:_definition.id "_reflns_shell.Rmerge_I_all"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Rmerge(I) for all reflections in a given shell. + + sum~i~ ( sum~j~ | I~j~ - | ) + Rmerge(I) = -------------------------------- + sum~i~ ( sum~j~ ) + + I~j~ = the intensity of the jth observation of reflection i + = the mean of the intensities of all observations of + reflection i + + sum~i~ is taken over all reflections + sum~j~ is taken over all observations of each reflection."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "Rmerge_I_all"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_reflns_shell.Rmerge_I_gt a owl:Class ; + :prefLabel "_reflns_shell.Rmerge_I_gt"@en ; + cif-:_alias.definition_id "['_reflns_shell_Rmerge_I_obs', '_reflns_shell.Rmerge_I_obs', '_reflns_shell_Rmerge_I_gt']"@en ; + cif-:_definition.id "_reflns_shell.Rmerge_I_gt"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Rmerge(I) for reflections in a shell which are significantly intense + (see _reflns.threshold_expression). The residual merge expression is + shown in the _reflns_shell.Rmerge_I_all definition."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "Rmerge_I_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_reflns_shell.d_res_high a owl:Class ; + :prefLabel "_reflns_shell.d_res_high"@en ; + cif-:_alias.definition_id "_reflns_shell_d_res_high"@en ; + cif-:_definition.id "_reflns_shell.d_res_high"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Highest resolution for the reflections in this shell. + This corresponds to the smallest interplanar d value."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "d_res_high"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_reflns_shell.d_res_limits a owl:Class ; + :prefLabel "_reflns_shell.d_res_limits"@en ; + cif-:_definition.id "_reflns_shell.d_res_limits"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Resolution for the reflections in this shell stored as + the list of lowest and highest values. This is the + category key."""@en ; + cif-:_method.expression """ + With s as reflns_shell + + _reflns_shell.d_res_limits = [ s.d_res_low, s.d_res_high ]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "d_res_limits"@en ; + cif-:_type.container "List"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[2]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Derived, + cif-:List, + cif-:Number, + cif-:Real . + +:_reflns_shell.d_res_low a owl:Class ; + :prefLabel "_reflns_shell.d_res_low"@en ; + cif-:_alias.definition_id "_reflns_shell_d_res_low"@en ; + cif-:_definition.id "_reflns_shell.d_res_low"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Lowest resolution for the reflections in this shell. + This corresponds to the largest interplanar d value."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "d_res_low"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_reflns_shell.meanI_over_suI_all a owl:Class ; + :prefLabel "_reflns_shell.meanI_over_suI_all"@en ; + cif-:_alias.definition_id "['_reflns_shell_meanI_over_uI_all', '_reflns_shell_meanI_over_sigI_all', '_reflns_shell.meanI_over_sigI_all', '_reflns_shell.meanI_over_uI_all']"@en ; + cif-:_definition.id "_reflns_shell.meanI_over_suI_all"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Ratio of the mean intensity in a shell to the mean standard uncertainty + of the intensities in the shell."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "meanI_over_suI_all"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_reflns_shell.meanI_over_suI_gt a owl:Class ; + :prefLabel "_reflns_shell.meanI_over_suI_gt"@en ; + cif-:_alias.definition_id "['_reflns_shell_meanI_over_sigI_obs', '_reflns_shell.meanI_over_sigI_obs', '_reflns_shell.meanI_over_sigI_gt', '_reflns_shell_meanI_over_sigI_gt', '_reflns_shell.meanI_over_uI_gt', '_reflns_shell_meanI_over_uI_gt']"@en ; + cif-:_definition.id "_reflns_shell.meanI_over_suI_gt"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Ratio of the mean intensity of significantly intense reflections (see + _reflns.threshold_expression) in this shell to the mean standard + uncertainty of the intensities in the shell."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "meanI_over_suI_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_reflns_shell.number_measured_all a owl:Class ; + :prefLabel "_reflns_shell.number_measured_all"@en ; + cif-:_alias.definition_id "_reflns_shell_number_measured_all"@en ; + cif-:_definition.id "_reflns_shell.number_measured_all"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Total count of reflections measured for this resolution shell."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "number_measured_all"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns_shell.number_measured_gt a owl:Class ; + :prefLabel "_reflns_shell.number_measured_gt"@en ; + cif-:_alias.definition_id "['_reflns_shell_number_measured_obs', '_reflns_shell.number_measured_obs', '_reflns_shell_number_measured_gt']"@en ; + cif-:_definition.id "_reflns_shell.number_measured_gt"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Number of reflections measured for this resolution shell which are + significantly intense (see _reflns.threshold_expression)."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "number_measured_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns_shell.number_possible a owl:Class ; + :prefLabel "_reflns_shell.number_possible"@en ; + cif-:_alias.definition_id "['_reflns_shell_number_possible', '_reflns_shell.number_possible_all']"@en ; + cif-:_definition.id "_reflns_shell.number_possible"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Count of symmetry-unique reflections possible in this reflection shell."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "number_possible"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns_shell.number_unique_all a owl:Class ; + :prefLabel "_reflns_shell.number_unique_all"@en ; + cif-:_alias.definition_id "_reflns_shell_number_unique_all"@en ; + cif-:_definition.id "_reflns_shell.number_unique_all"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Count of symmetry-unique reflections present in this reflection shell."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "number_unique_all"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns_shell.number_unique_gt a owl:Class ; + :prefLabel "_reflns_shell.number_unique_gt"@en ; + cif-:_alias.definition_id "['_reflns_shell_number_unique_gt', '_reflns_shell_number_unique_obs', '_reflns_shell.number_unique_obs']"@en ; + cif-:_definition.id "_reflns_shell.number_unique_gt"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Number of symmetry-unique reflections present in this reflection shell + which are significantly intense (see _reflns.threshold_expression)."""@en ; + cif-:_enumeration.range "0:"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "number_unique_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Integer, + cif-:Number, + cif-:Recorded, + cif-:Single . + +:_reflns_shell.percent_possible_all a owl:Class ; + :prefLabel "_reflns_shell.percent_possible_all"@en ; + cif-:_alias.definition_id "_reflns_shell_percent_possible_all"@en ; + cif-:_definition.id "_reflns_shell.percent_possible_all"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Percentage of reflections present in this shell over that possible."""@en ; + cif-:_enumeration.range "0.0:100.0"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "percent_possible_all"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_reflns_shell.percent_possible_gt a owl:Class ; + :prefLabel "_reflns_shell.percent_possible_gt"@en ; + cif-:_alias.definition_id "['_reflns_shell_percent_possible_gt', '_reflns_shell_percent_possible_obs', '_reflns_shell.percent_possible_obs']"@en ; + cif-:_definition.id "_reflns_shell.percent_possible_gt"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + Percentage of reflections present in this shell which are significantly + intense (see _reflns.threshold_expression), over that possible."""@en ; + cif-:_enumeration.range "0.0:100.0"@en ; + cif-:_name.category_id "reflns_shell"@en ; + cif-:_name.object_id "percent_possible_gt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Recorded"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :REFLNS_SHELL, + cif-:Number, + cif-:Real, + cif-:Recorded, + cif-:Single . + +:_space_group.Bravais_type a owl:Class ; + :prefLabel "_space_group.Bravais_type"@en ; + cif-:_definition.id "_space_group.Bravais_type"@en ; + cif-:_definition.update "2014-06-12"@en ; + cif-:_description.text """ + The symbol denoting the lattice type (Bravais type) to which the + translational subgroup (vector lattice) of the space group + belongs. It consists of a lower-case letter indicating the + crystal system followed by an upper-case letter indicating + the lattice centring. The setting-independent symbol mS + replaces the setting-dependent symbols mB and mC, and the + setting-independent symbol oS replaces the setting-dependent + symbols oA, oB and oC. + + Ref: International Tables for Crystallography (2002). Volume A, + Space-group symmetry, edited by Th. Hahn, 5th ed., p. 15. + Dordrecht: Kluwer Academic Publishers."""@en ; + cif-:_description_example.case "aP"@en ; + cif-:_description_example.detail "Triclinic (anorthic) primitive lattice."@en ; + cif-:_enumeration_set.state "['aP', 'mP', 'mS', 'oP', 'oS', 'oI', 'oF', 'tP', 'tI', 'hP', 'hR', 'cP', 'cI', 'cF']"@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "Bravais_type"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_space_group.IT_coordinate_system_code a owl:Class ; + :prefLabel "_space_group.IT_coordinate_system_code"@en ; + cif-:_definition.id "_space_group.IT_coordinate_system_code"@en ; + cif-:_definition.update "2016-05-13"@en ; + cif-:_description.text """ + A qualifier taken from the enumeration list identifying which + setting in International Tables for Crystallography Volume A + (2002) (IT) is used. See IT Table 4.3.2.1, Section 2.2.16, + Table 2.2.16.1, Section 2.2.16.1 and Fig. 2.2.6.4. This item + is not computer-interpretable and cannot be used to define the + coordinate system. + + Ref: International Tables for Crystallography (2002). Volume A, + Space-group symmetry, edited by Th. Hahn, 5th ed. + Dordrecht: Kluwer Academic Publishers."""@en ; + cif-:_enumeration_set.detail "['monoclinic unique axis b, cell choice 1, abc', 'monoclinic unique axis b, cell choice 2, abc', 'monoclinic unique axis b, cell choice 3, abc', 'monoclinic unique axis b, cell choice 1, c-ba', 'monoclinic unique axis b, cell choice 2, c-ba', 'monoclinic unique axis b, cell choice 3, c-ba', 'monoclinic unique axis c, cell choice 1, abc', 'monoclinic unique axis c, cell choice 2, abc', 'monoclinic unique axis c, cell choice 3, abc', 'monoclinic unique axis c, cell choice 1, ba-c', 'monoclinic unique axis c, cell choice 2, ba-c', 'monoclinic unique axis c, cell choice 3, ba-c', 'monoclinic unique axis a, cell choice 1, abc', 'monoclinic unique axis a, cell choice 2, abc', 'monoclinic unique axis a, cell choice 3, abc', 'monoclinic unique axis a, cell choice 1, -acb', 'monoclinic unique axis a, cell choice 2, -acb', 'monoclinic unique axis a, cell choice 3, -acb', 'orthorhombic', 'orthorhombic', 'orthorhombic', 'orthorhombic', 'orthorhombic', 'orthorhombic', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 1', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'orthorhombic origin choice 2', 'tetragonal or cubic origin choice 1', 'tetragonal or cubic origin choice 2', 'trigonal using hexagonal axes', 'trigonal using rhombohedral axes']"@en ; + cif-:_enumeration_set.state "['b1', 'b2', 'b3', '-b1', '-b2', '-b3', 'c1', 'c2', 'c3', '-c1', '-c2', '-c3', 'a1', 'a2', 'a3', '-a1', '-a2', '-a3', 'abc', 'ba-c', 'cab', '-cba', 'bca', 'a-cb', '1abc', '1ba-c', '1cab', '1-cba', '1bca', '1a-cb', '2abc', '2ba-c', '2cab', '2-cba', '2bca', '2a-cb', '1', '2', 'h', 'r']"@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "IT_coordinate_system_code"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_space_group.IT_number a owl:Class ; + :prefLabel "_space_group.IT_number"@en ; + cif-:_alias.definition_id "['_space_group_IT_number', '_symmetry.Int_Tables_number', '_symmetry_Int_Tables_number']"@en ; + cif-:_definition.id "_space_group.IT_number"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + The number as assigned in International Tables for Crystallography + Vol. A, specifying the proper affine class (i.e. the orientation + preserving affine class) of space groups (crystallographic space + group type) to which the space group belongs. This number defines + the space group type but not the coordinate system expressed."""@en ; + cif-:_enumeration.range "1:230"@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "IT_number"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_space_group.Laue_class a owl:Class ; + :prefLabel "_space_group.Laue_class"@en ; + cif-:_definition.id "_space_group.Laue_class"@en ; + cif-:_definition.update "2014-06-12"@en ; + cif-:_description.text """ + The Hermann-Mauguin symbol of the geometric crystal class of the + point group of the space group where a centre of inversion is + added if not already present."""@en ; + cif-:_enumeration_set.state "['-1', '2/m', 'mmm', '4/m', '4/mmm', '-3', '-3m', '6/m', '6/mmm', 'm-3', 'm-3m']"@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "Laue_class"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_space_group.Patterson_name_H-M a owl:Class ; + :prefLabel "_space_group.Patterson_name_H-M"@en ; + cif-:_definition.id "_space_group.Patterson_name_H-M"@en ; + cif-:_definition.update "2016-05-13"@en ; + cif-:_description.text """ + The Hermann-Mauguin symbol of the type of that centrosymmetric + symmorphic space group to which the Patterson function belongs; + see Table 2.2.5.1 in International Tables for Crystallography + Volume A (2002). + + A space separates each symbol referring to different axes. + Underscores may replace the spaces, but this use is discouraged. + Subscripts should appear without special symbols. + Bars should be given as negative signs before the number + to which they apply. + + Ref: International Tables for Crystallography (2002). Volume A, + Space-group symmetry, edited by Th. Hahn, 5th ed., + Table 2.2.5.1. Dordrecht: Kluwer Academic Publishers."""@en ; + cif-:_description_example.case "['P -1', 'P 2/m', 'C 2/m', 'P m m m', 'C m m m', 'I m m m', 'F m m m', 'P 4/m', 'I 4/m', 'P 4/m m m', 'I 4/m m m', 'P -3', 'R -3', 'P -3 m 1', 'R -3 m', 'P -3 1 m', 'P 6/m', 'P 6/m m m', 'P m -3', 'I m -3', 'F m -3', 'P m -3 m', 'I m -3 m', 'F m -3 m']"@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "Patterson_name_H_M"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Assigned, + cif-:Describe, + cif-:Single, + cif-:Text . + +:_space_group.centring_type a owl:Class ; + :prefLabel "_space_group.centring_type"@en ; + cif-:_definition.id "_space_group.centring_type"@en ; + cif-:_definition.update "2014-06-12"@en ; + cif-:_description.text """ + Symbol for the lattice centring. This symbol may be dependent + on the coordinate system chosen."""@en ; + cif-:_enumeration_set.detail "['Primitive no centring', 'A-face centred (0,1/2,1/2)', 'B-face centred (1/2,0,1/2)', 'C-face centred (1/2,1/2,0)', 'All faces centred (0,1/2,1/2), (1/2,0,1/2), (1/2,1/2,0)', 'Body centred (1/2,1/2,1/2)', 'Rhombohedral obverse centred (2/3,1/3,1/3), (1/3,2/3,2/3)', 'Rhombohedral reverse centred (1/3,2/3,1/3), (2/3,1/3,2/3)', 'Hexagonal centred (2/3,1/3,0), (1/3,2/3,0)']"@en ; + cif-:_enumeration_set.state "['P', 'A', 'B', 'C', 'F', 'I', 'R', 'Rrev', 'H']"@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "centring_type"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_space_group.crystal_system a owl:Class ; + :prefLabel "_space_group.crystal_system"@en ; + cif-:_alias.definition_id "_space_group_crystal_system"@en ; + cif-:_definition.id "_space_group.crystal_system"@en ; + cif-:_definition.update "2016-05-09"@en ; + cif-:_description.text """ + The name of the system of geometric crystal classes of space + groups (crystal system) to which the space group belongs. + Note that rhombohedral space groups belong to the + trigonal system."""@en ; + cif-:_enumeration_set.state "['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'trigonal', 'hexagonal', 'cubic']"@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "crystal_system"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_space_group.multiplicity a owl:Class ; + :prefLabel "_space_group.multiplicity"@en ; + cif-:_definition.id "_space_group.multiplicity"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Number of unique symmetry elements in the space group."""@en ; + cif-:_enumeration.range "1:192"@en ; + cif-:_method.expression """ + n = 0 + + Loop s as space_group_symop n += 1 + + _space_group.multiplicity = n"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "multiplicity"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Derived, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_space_group.name_H-M_alt a owl:Class ; + :prefLabel "_space_group.name_H-M_alt"@en ; + cif-:_alias.definition_id "_space_group_name_H-M_alt"@en ; + cif-:_definition.id "_space_group.name_H-M_alt"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + _space_group.name_H-M_alt allows for any Hermann-Mauguin symbol + to be given. The way in which this item is used is determined + by the user and in general is not intended to be interpreted by + computer. It may, for example, be used to give one of the + extended Hermann-Mauguin symbols given in Table 4.3.1 of + International Tables for Crystallography Vol. A (1995) or + a Hermann-Mauguin symbol for a conventional or unconventional + setting. + Each component of the space group name is separated by a + space or underscore. The use of space is strongly + recommended. The underscore is only retained because it + was used in earlier archived files. It should not be + used in new CIFs. Subscripts should appear without special + symbols. Bars should be given as negative signs before the + numbers to which they apply. + The commonly used Hermann-Mauguin symbol determines the space + group type uniquely, but a given space group type may be + described by more than one Hermann-Mauguin symbol. The space + group type is best described using _space_group.IT_number. + The Hermann-Mauguin symbol may contain information on the + choice of basis though not on the choice of origin. To + define the setting uniquely use _space_group.name_Hall or + list the symmetry operations."""@en ; + cif-:_description_example.case "['P 1 21/m 1', 'P 2/n 2/n 2/n (origin at -1)', 'R -3 2/m']"@en ; + cif-:_description_example.detail "['Space group No. 10.', 'Space group No. 48 origin 2.', 'Space group No. 166 rhomb.']"@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "name_H_M_alt"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_space_group.name_H-M_alt_description a owl:Class ; + :prefLabel "_space_group.name_H-M_alt_description"@en ; + cif-:_definition.id "_space_group.name_H-M_alt_description"@en ; + cif-:_definition.update "2016-05-13"@en ; + cif-:_description.text """ + A free-text description of the code appearing in + _space_group.name_H-M_alt."""@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "name_H_M_alt_description"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_space_group.name_H-M_full a owl:Class ; + :prefLabel "_space_group.name_H-M_full"@en ; + cif-:_alias.definition_id "['_symmetry.space_group_name_H-M', '_symmetry_space_group_name_H-M']"@en ; + cif-:_definition.id "_space_group.name_H-M_full"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + The full international Hermann-Mauguin space-group symbol as + defined in Section 2.2.3 and given as the second item of the + second line of each of the space-group tables of Part 7 of + International Tables for Crystallography Volume A (2002). + + Each component of the space-group name is separated by a + space or an underscore character. The use of a space is + strongly recommended. The underscore is only retained + because it was used in old CIFs. It should not be used in + new CIFs. + + Subscripts should appear without special symbols. Bars should + be given as negative signs before the numbers to which they + apply. The commonly used Hermann-Mauguin symbol determines the + space-group type uniquely, but a given space-group type may + be described by more than one Hermann-Mauguin symbol. The + space-group type is best described using + _space_group.IT_number or _space_group.name_Schoenflies. The + full international Hermann-Mauguin symbol contains information + about the choice of basis for monoclinic and orthorhombic + space groups, but does not give information about the choice + of origin. To define the setting uniquely use + _space_group.name_Hall, or list the symmetry operations + or generators. + + Ref: International Tables for Crystallography (2002). Volume A, + Space-group symmetry, edited by Th. Hahn, 5th ed. + Dordrecht: Kluwer Academic Publishers."""@en ; + cif-:_description_example.case "P 21/n 21/m 21/a"@en ; + cif-:_description_example.detail "Full symbol for Pnma."@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "name_H_M_full"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Assigned, + cif-:Describe, + cif-:Single, + cif-:Text . + +:_space_group.name_H-M_ref a owl:Class ; + :prefLabel "_space_group.name_H-M_ref"@en ; + cif-:_definition.id "_space_group.name_H-M_ref"@en ; + cif-:_definition.update "2021-10-21"@en ; + cif-:_description.text """ + The short international Hermann-Mauguin space-group symbol as + defined in Section 2.2.3 and given as the first item of each + space-group table in Part 7 of International Tables + for Crystallography Volume A (2002). + + Each component of the space-group name is separated by a + space character. Subscripts appear without special symbols. + Bars are given as negative signs before the numbers to which + they apply. + + The short international Hermann-Mauguin symbol determines + the space-group type uniquely. However, the space-group + type is better described using _space_group.IT_number or + _space_group.name_Schoenflies. The short international + Hermann-Mauguin symbol contains no information on the + choice of basis or origin. To define the setting uniquely + use _space_group.name_Hall, or list the symmetry operations + or generators. + + _space_group.name_H-M_alt may be used to give the + Hermann-Mauguin symbol corresponding to the setting used. + + In the enumeration list, each possible value is identified by + space-group number and Schoenflies symbol. + + Ref: International Tables for Crystallography (2002). Volume A, + Space-group symmetry, edited by Th. Hahn, 5th ed. + Dordrecht: Kluwer Academic Publishers."""@en ; + cif-:_enumeration_set.detail "[' 1 C1.1', ' 2 Ci.1', ' 3 C2.1', ' 4 C2.2', ' 5 C2.3', ' 6 Cs.1', ' 7 Cs.2', ' 8 Cs.3', ' 9 Cs.4', ' 10 C2h.1', ' 11 C2h.2', ' 12 C2h.3', ' 13 C2h.4', ' 14 C2h.5', ' 15 C2h.6', ' 16 D2.1', ' 17 D2.2', ' 18 D2.3', ' 19 D2.4', ' 20 D2.5', ' 21 D2.6', ' 22 D2.7', ' 23 D2.8', ' 24 D2.9', ' 25 C2v.1', ' 26 C2v.2', ' 27 C2v.3', ' 28 C2v.4', ' 29 C2v.5', ' 30 C2v.6', ' 31 C2v.7', ' 32 C2v.8', ' 33 C2v.9', ' 34 C2v.10', ' 35 C2v.11', ' 36 C2v.12', ' 37 C2v.13', ' 38 C2v.14', ' 39 C2v.15', ' 40 C2v.16', ' 41 C2v.17', ' 42 C2v.18', ' 43 C2v.19', ' 44 C2v.20', ' 45 C2v.21', ' 46 C2v.22', ' 47 D2h.1', ' 48 D2h.2', ' 49 D2h.3', ' 50 D2h.4', ' 51 D2h.5', ' 52 D2h.6', ' 53 D2h.7', ' 54 D2h.8', ' 55 D2h.9', ' 56 D2h.10', ' 57 D2h.11', ' 58 D2h.12', ' 59 D2h.13', ' 60 D2h.14', ' 61 D2h.15', ' 62 D2h.16', ' 63 D2h.17', ' 64 D2h.18', ' 65 D2h.19', ' 66 D2h.20', ' 67 D2h.21', ' 68 D2h.22', ' 69 D2h.23', ' 70 D2h.24', ' 71 D2h.25', ' 72 D2h.26', ' 73 D2h.27', ' 74 D2h.28', ' 75 C4.1', ' 76 C4.2', ' 77 C4.3', ' 78 C4.4', ' 79 C4.5', ' 80 C4.6', ' 81 S4.1', ' 82 S4.2', ' 83 C4h.1', ' 84 C4h.2', ' 85 C4h.3', ' 86 C4h.4', ' 87 C4h.5', ' 88 C4h.6', ' 89 D4.1', ' 90 D4.2', ' 91 D4.3', ' 92 D4.4', ' 93 D4.5', ' 94 D4.6', ' 95 D4.7', ' 96 D4.8', ' 97 D4.9', ' 98 D4.10', ' 99 C4v.1', '100 C4v.2', '101 C4v.3', '102 C4v.4', '103 C4v.5', '104 C4v.6', '105 C4v.7', '106 C4v.8', '107 C4v.9', '108 C4v.10', '109 C4v.11', '110 C4v.12', '111 D2d.1', '112 D2d.2', '113 D2d.3', '114 D2d.4', '115 D2d.5', '116 D2d.6', '117 D2d.7', '118 D2d.8', '119 D2d.9', '120 D2d.10', '121 D2d.11', '122 D2d.12', '123 D4h.1', '124 D4h.2', '125 D4h.3', '126 D4h.4', '127 D4h.5', '128 D4h.6', '129 D4h.7', '130 D4h.8', '131 D4h.9', '132 D4h.10', '133 D4h.11', '134 D4h.12', '135 D4h.13', '136 D4h.14', '137 D4h.15', '138 D4h.16', '139 D4h.17', '140 D4h.18', '141 D4h.19', '142 D4h.20', '143 C3.1', '144 C3.2', '145 C3.3', '146 C3.4', '147 C3i.1', '148 C3i.2', '149 D3.1', '150 D3.2', '151 D3.3', '152 D3.4', '153 D3.5', '154 D3.6', '155 D3.7', '156 C3v.1', '157 C3v.2', '158 C3v.3', '159 C3v.4', '160 C3v.5', '161 C3v.6', '162 D3d.1', '163 D3d.2', '164 D3d.3', '165 D3d.4', '166 D3d.5', '167 D3d.6', '168 C6.1', '169 C6.2', '170 C6.3', '171 C6.4', '172 C6.5', '173 C6.6', '174 C3h.1', '175 C6h.1', '176 C6h.2', '177 D6.1', '178 D6.2', '179 D6.3', '180 D6.4', '181 D6.5', '182 D6.6', '183 C6v.1', '184 C6v.2', '185 C6v.3', '186 C6v.4', '187 D3h.1', '188 D3h.2', '189 D3h.3', '190 D3h.4', '191 D6h.1', '192 D6h.2', '193 D6h.3', '194 D6h.4', '195 T.1', '196 T.2', '197 T.3', '198 T.4', '199 T.5', '200 Th.1', '201 Th.2', '202 Th.3', '203 Th.4', '204 Th.5', '205 Th.6', '206 Th.7', '207 O.1', '208 O.2', '209 O.3', '210 O.4', '211 O.5', '212 O.6', '213 O.7', '214 O.8', '215 Td.1', '216 Td.2', '217 Td.3', '218 Td.4', '219 Td.5', '220 Td.6', '221 Oh.1', '222 Oh.2', '223 Oh.3', '224 Oh.4', '225 Oh.5', '226 Oh.6', '227 Oh.7', '228 Oh.8', '229 Oh.9', '230 Oh.10']"@en ; + cif-:_enumeration_set.state "['P 1', 'P -1', 'P 2', 'P 21', 'C 2', 'P m', 'P c', 'C m', 'C c', 'P 2/m', 'P 21/m', 'C 2/m', 'P 2/c', 'P 21/c', 'C 2/c', 'P 2 2 2', 'P 2 2 21', 'P 21 21 2', 'P 21 21 21', 'C 2 2 21', 'C 2 2 2', 'F 2 2 2', 'I 2 2 2', 'I 21 21 21', 'P m m 2', 'P m c 21', 'P c c 2', 'P m a 2', 'P c a 21', 'P n c 2', 'P m n 21', 'P b a 2', 'P n a 21', 'P n n 2', 'C m m 2', 'C m c 21', 'C c c 2', 'A m m 2', 'A e m 2', 'A m a 2', 'A e a 2', 'F m m 2', 'F d d 2', 'I m m 2', 'I b a 2', 'I m a 2', 'P m m m', 'P n n n', 'P c c m', 'P b a n', 'P m m a', 'P n n a', 'P m n a', 'P c c a', 'P b a m', 'P c c n', 'P b c m', 'P n n m', 'P m m n', 'P b c n', 'P b c a', 'P n m a', 'C m c m', 'C m c e', 'C m m m', 'C c c m', 'C m m e', 'C c c e', 'F m m m', 'F d d d', 'I m m m', 'I b a m', 'I b c a', 'I m m a', 'P 4', 'P 41', 'P 42', 'P 43', 'I 4', 'I 41', 'P -4', 'I -4', 'P 4/m', 'P 42/m', 'P 4/n', 'P 42/n', 'I 4/m', 'I 41/a', 'P 4 2 2', 'P 4 21 2', 'P 41 2 2', 'P 41 21 2', 'P 42 2 2', 'P 42 21 2', 'P 43 2 2', 'P 43 21 2', 'I 4 2 2', 'I 41 2 2', 'P 4 m m', 'P 4 b m', 'P 42 c m', 'P 42 n m', 'P 4 c c', 'P 4 n c', 'P 42 m c', 'P 42 b c', 'I 4 m m', 'I 4 c m', 'I 41 m d', 'I 41 c d', 'P -4 2 m', 'P -4 2 c', 'P -4 21 m', 'P -4 21 c', 'P -4 m 2', 'P -4 c 2', 'P -4 b 2', 'P -4 n 2', 'I -4 m 2', 'I -4 c 2', 'I -4 2 m', 'I -4 2 d', 'P 4/m m m', 'P 4/m c c', 'P 4/n b m', 'P 4/n n c', 'P 4/m b m', 'P 4/m n c', 'P 4/n m m', 'P 4/n c c', 'P 42/m m c', 'P 42/m c m', 'P 42/n b c', 'P 42/n n m', 'P 42/m b c', 'P 42/m n m', 'P 42/n m c', 'P 42/n c m', 'I 4/m m m', 'I 4/m c m', 'I 41/a m d', 'I 41/a c d', 'P 3', 'P 31', 'P 32', 'R 3', 'P -3', 'R -3', 'P 3 1 2', 'P 3 2 1', 'P 31 1 2', 'P 31 2 1', 'P 32 1 2', 'P 32 2 1', 'R 3 2', 'P 3 m 1', 'P 3 1 m', 'P 3 c 1', 'P 3 1 c', 'R 3 m', 'R 3 c', 'P -3 1 m', 'P -3 1 c', 'P -3 m 1', 'P -3 c 1', 'R -3 m', 'R -3 c', 'P 6', 'P 61', 'P 65', 'P 62', 'P 64', 'P 63', 'P -6', 'P 6/m ', 'P 63/m', 'P 6 2 2', 'P 61 2 2', 'P 65 2 2', 'P 62 2 2', 'P 64 2 2', 'P 63 2 2', 'P 6 m m', 'P 6 c c', 'P 63 c m', 'P 63 m c', 'P -6 m 2', 'P -6 c 2', 'P -6 2 m', 'P -6 2 c', 'P 6/m m m', 'P 6/m c c', 'P 63/m c m', 'P 63/m m c', 'P 2 3', 'F 2 3', 'I 2 3', 'P 21 3', 'I 21 3', 'P m -3', 'P n -3', 'F m -3', 'F d -3', 'I m -3', 'P a -3', 'I a -3', 'P 4 3 2', 'P 42 3 2', 'F 4 3 2', 'F 41 3 2', 'I 4 3 2', 'P 43 3 2', 'P 41 3 2', 'I 41 3 2', 'P -4 3 m', 'F -4 3 m', 'I -4 3 m', 'P -4 3 n', 'F -4 3 c', 'I -4 3 d', 'P m -3 m', 'P n -3 n', 'P m -3 n', 'P n -3 m', 'F m -3 m', 'F m -3 c', 'F d -3 m', 'F d -3 c', 'I m -3 m', 'I a -3 d']"@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "name_H_M_ref"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_space_group.name_Hall a owl:Class ; + :prefLabel "_space_group.name_Hall"@en ; + cif-:_alias.definition_id "['_space_group_name_Hall', '_symmetry_space_group_name_Hall', '_symmetry.space_group_name_Hall']"@en ; + cif-:_definition.id "_space_group.name_Hall"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Space group symbol defined by Hall. Each component of the + space group name is separated by a space or an underscore. + The use of space is strongly recommended because it specifies + the coordinate system. The underscore in the name is only + retained because it was used in earlier archived files. It + should not be used in new CIFs. + Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525 + [See also International Tables for Crystallography, + Vol. B (1993) 1.4 Appendix B]"""@en ; + cif-:_description_example.case "['P 2ac 2n', '-R 3 2\"', 'P 61 2 2 (0 0 -1)']"@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "name_Hall"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_space_group.name_Schoenflies a owl:Class ; + :prefLabel "_space_group.name_Schoenflies"@en ; + cif-:_definition.id "_space_group.name_Schoenflies"@en ; + cif-:_definition.update "2023-02-06"@en ; + cif-:_description.text """ + The Schoenflies symbol as listed in International Tables for + Crystallography Volume A denoting the proper affine class (i.e. + orientation-preserving affine class) of space groups + (space-group type) to which the space group belongs. This + symbol defines the space-group type independently of the + coordinate system in which the space group is expressed. + + The symbol is given with a period, '.', separating the + Schoenflies point group and the superscript. + + Ref: International Tables for Crystallography (2002). Volume A, + Space-group symmetry, edited by Th. Hahn, 5th ed. + Dordrecht: Kluwer Academic Publishers."""@en ; + cif-:_description_example.case "C2h.5"@en ; + cif-:_description_example.detail "Schoenflies symbol for space group No. 14."@en ; + cif-:_enumeration_set.state "['C1.1', 'Ci.1', 'C2.1', 'C2.2', 'C2.3', 'Cs.1', 'Cs.2', 'Cs.3', 'Cs.4', 'C2h.1', 'C2h.2', 'C2h.3', 'C2h.4', 'C2h.5', 'C2h.6', 'D2.1', 'D2.2', 'D2.3', 'D2.4', 'D2.5', 'D2.6', 'D2.7', 'D2.8', 'D2.9', 'C2v.1', 'C2v.2', 'C2v.3', 'C2v.4', 'C2v.5', 'C2v.6', 'C2v.7', 'C2v.8', 'C2v.9', 'C2v.10', 'C2v.11', 'C2v.12', 'C2v.13', 'C2v.14', 'C2v.15', 'C2v.16', 'C2v.17', 'C2v.18', 'C2v.19', 'C2v.20', 'C2v.21', 'C2v.22', 'D2h.1', 'D2h.2', 'D2h.3', 'D2h.4', 'D2h.5', 'D2h.6', 'D2h.7', 'D2h.8', 'D2h.9', 'D2h.10', 'D2h.11', 'D2h.12', 'D2h.13', 'D2h.14', 'D2h.15', 'D2h.16', 'D2h.17', 'D2h.18', 'D2h.19', 'D2h.20', 'D2h.21', 'D2h.22', 'D2h.23', 'D2h.24', 'D2h.25', 'D2h.26', 'D2h.27', 'D2h.28', 'C4.1', 'C4.2', 'C4.3', 'C4.4', 'C4.5', 'C4.6', 'S4.1', 'S4.2', 'C4h.1', 'C4h.2', 'C4h.3', 'C4h.4', 'C4h.5', 'C4h.6', 'D4.1', 'D4.2', 'D4.3', 'D4.4', 'D4.5', 'D4.6', 'D4.7', 'D4.8', 'D4.9', 'D4.10', 'C4v.1', 'C4v.2', 'C4v.3', 'C4v.4', 'C4v.5', 'C4v.6', 'C4v.7', 'C4v.8', 'C4v.9', 'C4v.10', 'C4v.11', 'C4v.12', 'D2d.1', 'D2d.2', 'D2d.3', 'D2d.4', 'D2d.5', 'D2d.6', 'D2d.7', 'D2d.8', 'D2d.9', 'D2d.10', 'D2d.11', 'D2d.12', 'D4h.1', 'D4h.2', 'D4h.3', 'D4h.4', 'D4h.5', 'D4h.6', 'D4h.7', 'D4h.8', 'D4h.9', 'D4h.10', 'D4h.11', 'D4h.12', 'D4h.13', 'D4h.14', 'D4h.15', 'D4h.16', 'D4h.17', 'D4h.18', 'D4h.19', 'D4h.20', 'C3.1', 'C3.2', 'C3.3', 'C3.4', 'C3i.1', 'C3i.2', 'D3.1', 'D3.2', 'D3.3', 'D3.4', 'D3.5', 'D3.6', 'D3.7', 'C3v.1', 'C3v.2', 'C3v.3', 'C3v.4', 'C3v.5', 'C3v.6', 'D3d.1', 'D3d.2', 'D3d.3', 'D3d.4', 'D3d.5', 'D3d.6', 'C6.1', 'C6.2', 'C6.3', 'C6.4', 'C6.5', 'C6.6', 'C3h.1', 'C6h.1', 'C6h.2', 'D6.1', 'D6.2', 'D6.3', 'D6.4', 'D6.5', 'D6.6', 'C6v.1', 'C6v.2', 'C6v.3', 'C6v.4', 'D3h.1', 'D3h.2', 'D3h.3', 'D3h.4', 'D6h.1', 'D6h.2', 'D6h.3', 'D6h.4', 'T.1', 'T.2', 'T.3', 'T.4', 'T.5', 'Th.1', 'Th.2', 'Th.3', 'Th.4', 'Th.5', 'Th.6', 'Th.7', 'O.1', 'O.2', 'O.3', 'O.4', 'O.5', 'O.6', 'O.7', 'O.8', 'Td.1', 'Td.2', 'Td.3', 'Td.4', 'Td.5', 'Td.6', 'Oh.1', 'Oh.2', 'Oh.3', 'Oh.4', 'Oh.5', 'Oh.6', 'Oh.7', 'Oh.8', 'Oh.9', 'Oh.10']"@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "name_Schoenflies"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Word . + +:_space_group.point_group_H-M a owl:Class ; + :prefLabel "_space_group.point_group_H-M"@en ; + cif-:_definition.id "_space_group.point_group_H-M"@en ; + cif-:_definition.update "2016-05-13"@en ; + cif-:_description.text """ + The Hermann-Mauguin symbol denoting the geometric crystal + class of space groups to which the space group belongs, and + the geometric crystal class of point groups to which the + point group of the space group belongs."""@en ; + cif-:_description_example.case "['-4', '4/m']"@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "point_group_H_M"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Assigned, + cif-:Describe, + cif-:Single, + cif-:Text . + +:_space_group_Wyckoff.coords_xyz a owl:Class ; + :prefLabel "_space_group_Wyckoff.coords_xyz"@en ; + cif-:_definition.id "_space_group_Wyckoff.coords_xyz"@en ; + cif-:_definition.update "2014-06-12"@en ; + cif-:_description.text """ + Coordinates of one site of a Wyckoff position expressed in + terms of its fractional coordinates (x,y,z) in the unit cell. + To generate the coordinates of all sites of this Wyckoff + position, it is necessary to multiply these coordinates by the + symmetry operations stored in _space_group_symop.operation_xyz."""@en ; + cif-:_description_example.case "x,1/2,0"@en ; + cif-:_description_example.detail "Coordinates of Wyckoff site with 2.. symmetry."@en ; + cif-:_name.category_id "space_group_Wyckoff"@en ; + cif-:_name.object_id "coords_xyz"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP_WYCKOFF, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_space_group_Wyckoff.id a owl:Class ; + :prefLabel "_space_group_Wyckoff.id"@en ; + cif-:_definition.id "_space_group_Wyckoff.id"@en ; + cif-:_definition.update "2023-09-12"@en ; + cif-:_description.text """ + An arbitrary code that is unique to a particular Wyckoff position."""@en ; + cif-:_name.category_id "space_group_Wyckoff"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP_WYCKOFF, + cif-:Assigned, + cif-:Key, + cif-:Single, + cif-:Word . + +:_space_group_Wyckoff.letter a owl:Class ; + :prefLabel "_space_group_Wyckoff.letter"@en ; + cif-:_definition.id "_space_group_Wyckoff.letter"@en ; + cif-:_definition.update "2023-06-14"@en ; + cif-:_description.text """ + The Wyckoff letter associated with this position, as given in + International Tables for Crystallography Volume A. The + enumeration values '\\a' and α are equivalent, and correspond to + the Greek letter 'alpha' used in International Tables. + + Ref: International Tables for Crystallography (2002). Volume A, + Space-group symmetry, edited by Th. Hahn, 5th ed. + Dordrecht: Kluwer Academic Publishers."""@en ; + cif-:_enumeration_set.state "['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o', 'p', 'q', 'r', 's', 't', 'u', 'v', 'w', 'x', 'y', 'z', '\\\\a', 'α']"@en ; + cif-:_name.category_id "space_group_Wyckoff"@en ; + cif-:_name.object_id "letter"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "State"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP_WYCKOFF, + cif-:Assigned, + cif-:Single, + cif-:State, + cif-:Text . + +:_space_group_Wyckoff.multiplicity a owl:Class ; + :prefLabel "_space_group_Wyckoff.multiplicity"@en ; + cif-:_definition.id "_space_group_Wyckoff.multiplicity"@en ; + cif-:_definition.update "2021-08-19"@en ; + cif-:_description.text """ + The multiplicity of this Wyckoff position as given in + International Tables Volume A. It is the number of equivalent + sites per conventional unit cell. + + Ref: International Tables for Crystallography (2002). Volume A, + Space-group symmetry, edited by Th. Hahn, 5th ed. + Dordrecht: Kluwer Academic Publishers."""@en ; + cif-:_enumeration.range "1:192"@en ; + cif-:_name.category_id "space_group_Wyckoff"@en ; + cif-:_name.object_id "multiplicity"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :SPACE_GROUP_WYCKOFF, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_space_group_Wyckoff.site_symmetry a owl:Class ; + :prefLabel "_space_group_Wyckoff.site_symmetry"@en ; + cif-:_definition.id "_space_group_Wyckoff.site_symmetry"@en ; + cif-:_definition.update "2014-06-12"@en ; + cif-:_description.text """ + The subgroup of the space group that leaves the point fixed. + It is isomorphic to a subgroup of the point group of the + space group. The site-symmetry symbol indicates the symmetry + in the symmetry direction determined by the Hermann-Mauguin + symbol of the space group (see International Tables for + Crystallography Volume A, Section 2.2.12). + + Ref: International Tables for Crystallography (2002). Volume A, + Space-group symmetry, edited by Th. Hahn, 5th ed. + Dordrecht: Kluwer Academic Publishers."""@en ; + cif-:_description_example.case "['2.22', '42.2', '2..']"@en ; + cif-:_description_example.detail "['\\n Position 2b in space group No. 94, P 42 21 2.', '\\n Position 6b in space group No. 222, P n -3 n.', '\\n Site symmetry for the Wyckoff position 96f in space group\\n No. 228, F d -3 c. The site-symmetry group is isomorphic to\\n the point group 2 with the twofold axis along one of the {100}\\n directions.']"@en ; + cif-:_name.category_id "space_group_Wyckoff"@en ; + cif-:_name.object_id "site_symmetry"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP_WYCKOFF, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_space_group_generator.key a owl:Class ; + :prefLabel "_space_group_generator.key"@en ; + cif-:_definition.id "_space_group_generator.key"@en ; + cif-:_definition.update "2023-02-03"@en ; + cif-:_description.text """ + Arbitrary identifier for each entry in the _space_group_generator.xyz list."""@en ; + cif-:_name.category_id "space_group_generator"@en ; + cif-:_name.object_id "key"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP_GENERATOR, + cif-:Assigned, + cif-:Key, + cif-:Single, + cif-:Word . + +:_space_group_generator.xyz a owl:Class ; + :prefLabel "_space_group_generator.xyz"@en ; + cif-:_definition.id "_space_group_generator.xyz"@en ; + cif-:_definition.update "2016-05-10"@en ; + cif-:_description.text """ + A parsable string giving one of the symmetry generators of the + space group in algebraic form. If W is a matrix representation + of the rotational part of the generator defined by the positions + and signs of x, y and z, and w is a column of translations + defined by the fractions, an equivalent position X' is + generated from a given position X by + + X' = WX + w. + + (Note: X is used to represent the bold italic x in International + Tables for Crystallography Volume A, Section 5.) + + When a list of symmetry generators is given, it is assumed + that the complete list of symmetry operations of the space + group (including the identity operation) can be generated + through repeated multiplication of the generators, that is, + (W3, w3) is an operation of the space group if (W2,w2) and + (W1,w1) [where (W1,w1) is applied first] are either operations + or generators and: + + W3 = W2 x W1 + w3 = W2 x w1 + w2. + + Ref: International Tables for Crystallography (2002). Volume A, + Space-group symmetry, edited by Th. Hahn, 5th ed. + Dordrecht: Kluwer Academic Publishers."""@en ; + cif-:_description_example.case "x,1/2-y,1/2+z"@en ; + cif-:_description_example.detail """ + C glide reflection through the plane (x,1/4,z) chosen as one of + the generators of the space group."""@en ; + cif-:_name.category_id "space_group_generator"@en ; + cif-:_name.object_id "xyz"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Code"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP_GENERATOR, + cif-:Assigned, + cif-:Code, + cif-:Encode, + cif-:Single . + +:_space_group_symop.R a owl:Class ; + :prefLabel "_space_group_symop.R"@en ; + cif-:_definition.id "_space_group_symop.R"@en ; + cif-:_definition.update "2021-07-07"@en ; + cif-:_description.text """ + A matrix containing the symmetry rotation operations of a space group + + | r11 r12 r13 | + R = | r21 r22 r23 | + | r31 r32 r33 |"""@en ; + cif-:_method.expression """ + sm = _space_group_symop.Seitz_matrix + _space_group_symop.R = [[sm[0,0],sm[0,1],sm[0,2]], + [sm[1,0],sm[1,1],sm[1,2]], + [sm[2,0],sm[2,1],sm[2,2]]]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "space_group_symop"@en ; + cif-:_name.object_id "R"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :SPACE_GROUP_SYMOP, + cif-:Derived, + cif-:Matrix, + cif-:Number, + cif-:Real . + +:_space_group_symop.RT a owl:Class ; + :prefLabel "_space_group_symop.RT"@en ; + cif-:_definition.id "_space_group_symop.RT"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + The TRANSPOSE of the symmetry rotation matrix representing the point + group operations of the space group + + | r11 r21 r31 | + RT = | r12 r22 r32 | + | r13 r23 r33 |"""@en ; + cif-:_method.expression """ + _space_group_symop.RT = Transpose (_space_group_symop.R)"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "space_group_symop"@en ; + cif-:_name.object_id "RT"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3,3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :SPACE_GROUP_SYMOP, + cif-:Derived, + cif-:Matrix, + cif-:Number, + cif-:Real . + +:_space_group_symop.Seitz_matrix a owl:Class ; + :prefLabel "_space_group_symop.Seitz_matrix"@en ; + cif-:_definition.id "_space_group_symop.Seitz_matrix"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + A matrix containing the symmetry operations of a space group + in 4x4 Seitz format. + + | r11 r12 r13 t1 | + | R T | | r21 r22 r23 t2 | + | 0 1 | | r31 r32 r33 t3 | + | 0 0 0 1 |"""@en ; + cif-:_method.expression """ + _space_group_symop.Seitz_matrix = SeitzFromJones + (_space_group_symop.operation_xyz)"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "space_group_symop"@en ; + cif-:_name.object_id "Seitz_matrix"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[4,4]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :SPACE_GROUP_SYMOP, + cif-:Derived, + cif-:Matrix, + cif-:Number, + cif-:Real . + +:_space_group_symop.T a owl:Class ; + :prefLabel "_space_group_symop.T"@en ; + cif-:_definition.id "_space_group_symop.T"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + A vector containing the symmetry translation operations of a space group."""@en ; + cif-:_method.expression """ + sm = _space_group_symop.Seitz_matrix + + _space_group_symop.T = [sm[0,3],sm[1,3],sm[2,3]]"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "space_group_symop"@en ; + cif-:_name.object_id "T"@en ; + cif-:_type.container "Matrix"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.dimension "[3]"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :SPACE_GROUP_SYMOP, + cif-:Derived, + cif-:Matrix, + cif-:Number, + cif-:Real . + +:_space_group_symop.id a owl:Class ; + :prefLabel "_space_group_symop.id"@en ; + cif-:_alias.definition_id "['_space_group_symop_id', '_symmetry_equiv.pos_site_id', '_symmetry_equiv_pos_site_id']"@en ; + cif-:_definition.id "_space_group_symop.id"@en ; + cif-:_definition.update "2021-11-15"@en ; + cif-:_description.text """ + Index identifying each entry in the _space_group_symop.operation_xyz + list. It is normally the sequence number of the entry in that + list, and should be identified with the code 'n' in the geometry + symmetry codes of the form 'n_pqr'. The identity operation + (i.e. _space_group_symop.operation_xyz set to 'x,y,z') should be + set to 1."""@en ; + cif-:_enumeration.range "1:192"@en ; + cif-:_method.expression """ + _space_group_symop.id = Current_row(space_group_symop.id) + 1"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "space_group_symop"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :SPACE_GROUP_SYMOP, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_space_group_symop.operation_description a owl:Class ; + :prefLabel "_space_group_symop.operation_description"@en ; + cif-:_definition.id "_space_group_symop.operation_description"@en ; + cif-:_definition.update "2016-05-13"@en ; + cif-:_description.text """ + An optional text description of a particular symmetry operation + of the space group."""@en ; + cif-:_name.category_id "space_group_symop"@en ; + cif-:_name.object_id "operation_description"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :SPACE_GROUP_SYMOP, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_space_group_symop.operation_xyz a owl:Class ; + :prefLabel "_space_group_symop.operation_xyz"@en ; + cif-:_alias.definition_id "['_space_group_symop_operation_xyz', '_symmetry_equiv.pos_as_xyz', '_symmetry_equiv_pos_as_xyz']"@en ; + cif-:_definition.id "_space_group_symop.operation_xyz"@en ; + cif-:_definition.update "2016-05-13"@en ; + cif-:_description.text """ + A parsable string giving one of the symmetry operations of the + space group in algebraic form. If W is a matrix representation + of the rotational part of the symmetry operation defined by the + positions and signs of x, y and z, and w is a column of + translations defined by fractions, an equivalent position + X' is generated from a given position X by the equation + + X' = WX + w + + (Note: X is used to represent bold_italics_x in International + Tables for Crystallography Vol. A, Part 5) + + When a list of symmetry operations is given, it must contain + a complete set of coordinate representatives which generates + all the operations of the space group by the addition of + all primitive translations of the space group. Such + representatives are to be found as the coordinates of + the general-equivalent position in International Tables for + Crystallography Vol. A (2002), to which it is necessary to + add any centring translations shown above the + general-equivalent position. + + That is to say, it is necessary to list explicitly all the + symmetry operations required to generate all the atoms in + the unit cell defined by the setting used."""@en ; + cif-:_description_example.case "x,1/2-y,1/2+z"@en ; + cif-:_description_example.detail "Glide reflection through the plane (x,1/4,z) with glide vector (1/2)c."@en ; + cif-:_name.category_id "space_group_symop"@en ; + cif-:_name.object_id "operation_xyz"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Encode"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :SPACE_GROUP_SYMOP, + cif-:Encode, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_symmetry.cell_setting a owl:Class ; + :prefLabel "_symmetry.cell_setting"@en ; + cif-:_alias.definition_id "_symmetry_cell_setting"@en ; + cif-:_definition.id "_symmetry.cell_setting"@en ; + cif-:_definition.update "2021-08-18"@en ; + cif-:_definition_replaced.by "_space_group.crystal_system"@en ; + cif-:_definition_replaced.id "1"@en ; + cif-:_description.text """ + This data item should not be used and is DEPRECATED as it is + ambiguous. + + The original definition is as follows: + + The cell settings for this space-group symmetry."""@en ; + cif-:_enumeration_set.state "['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'rhombohedral', 'trigonal', 'hexagonal', 'cubic']"@en ; + cif-:_name.category_id "space_group"@en ; + cif-:_name.object_id "deprecated_setting"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :SPACE_GROUP, + cif-:Assigned, + cif-:Describe, + cif-:Single, + cif-:Text . + +:_valence_param.B a owl:Class ; + :prefLabel "_valence_param.B"@en ; + cif-:_alias.definition_id "_valence_param_B"@en ; + cif-:_definition.id "_valence_param.B"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + The bond valence parameter B used in the expression + s = exp[(Ro - R)/B] where s is the valence of bond length R."""@en ; + cif-:_enumeration.range "0.1:"@en ; + cif-:_name.category_id "valence_param"@en ; + cif-:_name.object_id "B"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :VALENCE_PARAM, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_valence_param.Ro a owl:Class ; + :prefLabel "_valence_param.Ro"@en ; + cif-:_alias.definition_id "_valence_param_Ro"@en ; + cif-:_definition.id "_valence_param.Ro"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + The bond valence parameter Ro used in the expression + s = exp[(Ro - R)/B] where s is the valence of bond length R."""@en ; + cif-:_enumeration.range "1.0:"@en ; + cif-:_name.category_id "valence_param"@en ; + cif-:_name.object_id "Ro"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "angstroms"@en ; + rdfs:subClassOf :VALENCE_PARAM, + cif-:Assigned, + cif-:Number, + cif-:Real, + cif-:Single . + +:_valence_param.atom_1 a owl:Class ; + :prefLabel "_valence_param.atom_1"@en ; + cif-:_alias.definition_id "_valence_param_atom_1"@en ; + cif-:_definition.id "_valence_param.atom_1"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Atom type symbol for atom 1 forming a bond whose + valence parameters are given in this category."""@en ; + cif-:_name.category_id "valence_param"@en ; + cif-:_name.linked_item_id "_atom_type.symbol"@en ; + cif-:_name.object_id "atom_1"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :VALENCE_PARAM, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_valence_param.atom_1_valence a owl:Class ; + :prefLabel "_valence_param.atom_1_valence"@en ; + cif-:_alias.definition_id "_valence_param_atom_1_valence"@en ; + cif-:_definition.id "_valence_param.atom_1_valence"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The formal charge of the atom 1 whose bond + valence parameters are given in this category."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "valence_param"@en ; + cif-:_name.object_id "atom_1_valence"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :VALENCE_PARAM, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_valence_param.atom_2 a owl:Class ; + :prefLabel "_valence_param.atom_2"@en ; + cif-:_alias.definition_id "_valence_param_atom_2"@en ; + cif-:_definition.id "_valence_param.atom_2"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Atom type symbol for atom 2 forming a bond whose + valence parameters are given in this category."""@en ; + cif-:_name.category_id "valence_param"@en ; + cif-:_name.linked_item_id "_atom_type.symbol"@en ; + cif-:_name.object_id "atom_2"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :VALENCE_PARAM, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_valence_param.atom_2_valence a owl:Class ; + :prefLabel "_valence_param.atom_2_valence"@en ; + cif-:_alias.definition_id "_valence_param_atom_2_valence"@en ; + cif-:_definition.id "_valence_param.atom_2_valence"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + The formal charge of the atom 2 whose bond + valence parameters are given in this category."""@en ; + cif-:_enumeration.range "0.0:"@en ; + cif-:_name.category_id "valence_param"@en ; + cif-:_name.object_id "atom_2_valence"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Real"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Derived"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :VALENCE_PARAM, + cif-:Derived, + cif-:Number, + cif-:Real, + cif-:Single . + +:_valence_param.details a owl:Class ; + :prefLabel "_valence_param.details"@en ; + cif-:_alias.definition_id "_valence_param_details"@en ; + cif-:_definition.id "_valence_param.details"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Details of valence parameters of stated bond."""@en ; + cif-:_name.category_id "valence_param"@en ; + cif-:_name.object_id "details"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :VALENCE_PARAM, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:_valence_param.id a owl:Class ; + :prefLabel "_valence_param.id"@en ; + cif-:_alias.definition_id "_valence_param_id"@en ; + cif-:_definition.id "_valence_param.id"@en ; + cif-:_definition.update "2021-03-01"@en ; + cif-:_description.text """ + Unique index loop number of the valence parameter loop."""@en ; + cif-:_enumeration.range "1:"@en ; + cif-:_name.category_id "valence_param"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Integer"@en ; + cif-:_type.purpose "Number"@en ; + cif-:_type.source "Assigned"@en ; + cif-:_units.code "none"@en ; + rdfs:subClassOf :VALENCE_PARAM, + cif-:Assigned, + cif-:Integer, + cif-:Number, + cif-:Single . + +:_valence_param.ref_id a owl:Class ; + :prefLabel "_valence_param.ref_id"@en ; + cif-:_alias.definition_id "_valence_param_ref_id"@en ; + cif-:_definition.id "_valence_param.ref_id"@en ; + cif-:_definition.update "2021-10-27"@en ; + cif-:_description.text """ + Code linking parameters to the key _valence_ref.id key + in the reference list in category VALENCE_REF."""@en ; + cif-:_name.category_id "valence_param"@en ; + cif-:_name.linked_item_id "_valence_ref.id"@en ; + cif-:_name.object_id "ref_id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Link"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :VALENCE_PARAM, + cif-:Assigned, + cif-:Link, + cif-:Single, + cif-:Word . + +:_valence_ref.id a owl:Class ; + :prefLabel "_valence_ref.id"@en ; + cif-:_alias.definition_id "_valence_ref_id"@en ; + cif-:_definition.id "_valence_ref.id"@en ; + cif-:_definition.update "2023-09-12"@en ; + cif-:_description.text """ + Unique loop code of the valence references."""@en ; + cif-:_name.category_id "valence_ref"@en ; + cif-:_name.object_id "id"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Word"@en ; + cif-:_type.purpose "Key"@en ; + cif-:_type.source "Assigned"@en ; + rdfs:subClassOf :VALENCE_REF, + cif-:Assigned, + cif-:Key, + cif-:Single, + cif-:Word . + +:_valence_ref.reference a owl:Class ; + :prefLabel "_valence_ref.reference"@en ; + cif-:_alias.definition_id "_valence_ref_reference"@en ; + cif-:_definition.id "_valence_ref.reference"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + Literature reference from which the valence parameters + identified by _valence_param.id were taken."""@en ; + cif-:_name.category_id "valence_ref"@en ; + cif-:_name.object_id "reference"@en ; + cif-:_type.container "Single"@en ; + cif-:_type.contents "Text"@en ; + cif-:_type.purpose "Describe"@en ; + cif-:_type.source "Recorded"@en ; + rdfs:subClassOf :VALENCE_REF, + cif-:Describe, + cif-:Recorded, + cif-:Single, + cif-:Text . + +:prefLabel a owl:AnnotationProperty ; + :prefLabel "prefLabel"@en ; + rdfs:subPropertyOf rdfs:label . + +:CORE_DIC a owl:Class ; + :prefLabel "CORE_DIC"@en ; + cif-:_description.text """ + The CIF_CORE dictionary records all the CORE data items defined + and used within the Crystallographic Information Framework (CIF)."""@en ; + cif-:_dictionary.class "Instance"@en ; + cif-:_dictionary.date "2023-10-15"@en ; + cif-:_dictionary.ddl_conformance "4.2.0"@en ; + cif-:_dictionary.namespace "CifCore"@en ; + cif-:_dictionary.title "CORE_DIC"@en ; + cif-:_dictionary.uri "https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic"@en ; + cif-:_dictionary.version "3.3.0"@en ; + cif-:_dictionary_audit.date "['2016-05-13', '2016-09-13', '2017-06-10', '2017-09-23', '2018-04-10', '2019-01-08', '2019-09-25', '2020-03-13', '2020-03-16', '2021-06-29', '2021-12-01', '2023-04-04', '2023-10-15']"@en ; + cif-:_dictionary_audit.revision "['\\n Merged in most symmetry dictionary definitions (James Hester)', '\\n Adjusted and removed keys for changes in dREL operation.\\n _citation_id added to key list of citation_author (James Hester).\\n _diffrn.crystal_id removed as diffrn is Set category. Changed\\n EXPTL_CRYSTAL to Set type in keeping with current use patterns.\\n Removed all child keys of exptl_crystal_id.', '\\n Added and deprecated symmetry.cell_setting. Removed rhombohedral\\n option from dREL method for space_group.crystal_system. (James Hester)', '\\n Added missing items from DDL1 version: _citation.doi, _audit.block_doi\\n _citation.publisher, _database.dataset_doi,\\n _publ_contact_author.id_orcid, _publ_author.id_orcid (James Hester)', '\\n Rewrote CITATION category description to cover all relevant uses rather\\n than only publication-related uses (James Hester).', '\\n Added DATABASE_RELATED category (James Hester).', \"\\n Removed the _chemical_conn_bond.distance_su data item.\\n Changed the purpose of the diffrn_radiation_wavelength.value data item\\n from 'Number' to 'Measurand'. Added the\\n diffrn_radiation_wavelength.value_su data item.\\n\\n Replaced all instances of the _definition.replaced_by data item with\\n data items from the DEFINITION_REPLACED category.\\n\\n Marked the _atom_site.refinement_flags data item as deprecated and\\n replaced by the _atom_site.refinement_flags_posn,\\n _atom_site.refinement_flags_adp and _atom_site.refinement_flags_occupancy\\n data items.\\n\\n Changed the _type.purpose from 'Encode' to 'Link' in the definitions of\\n the _geom_angle.atom_site_label_2, _valence_param_atom_1,\\n _valence_param_atom_2, _valence_param_ref_id, _atom_site_aniso.label\\n and _atom_type_scat.symbol data items. Removed the _name.linked_item_id\\n data item from the definitions of the _diffrn_scale_group.code and\\n diffrn_standard_refln.code data items.\\n\\n Updated the definitions of the _geom_hbond.angle_DHA and\\n _geom_hbond.angle_DHA_su data items.\\n\\n Corrected the definitions of the _cell_measurement.temperature_su and\\n _cell_measurement.pressure_su data items.\\n\\n Corrected a typo in the definitions of the _geom_contact.distance and\\n _geom_torsion.angle and data items.\\n\\n Changed the content type of multiple data items from 'Index' or 'Count'\\n to 'Integer' and assigned the appropriate enumeration range if needed.\", '\\n Adjusted the ranges of _geom_bond.angle and _geom_hbond.angle_DHA to\\n be 0:180 degrees.\\n\\n Changed dREL methods for Cartesian transformation matrix elements\\n to calculate default values rather than required values.', '\\n Changed all synthetic identifiers (\\'id\\') to be Text, and removed dREL.\\n Validation method for _space_group.crystal_system removed as it contained\\n undefined dREL functions \"throw\" and \"alert\".', '\\n Added opaque author identifiers to AUDIT_AUTHOR and PUBL_AUTHOR as well\\n as relevant linking identifiers to AUDIT_CONTACT_AUTHOR and\\n PUBL_CONTACT_AUTHOR.\\n\\n Added _diffrn_measurement.specimen_attachment_type.\\n\\n Changed to DDL version 4.\\n\\n Removed all instances of the _category.key_id attribute since it is no\\n longer defined in the DDLm reference dictionary.\\n\\n Miscellaneous corrections to dREL and fixing typos.', '\\n Replaced _model_site.adp_eigen_system with _model_site.adp_eigenvectors\\n and _model_site.adp_eigenvalues.\\n\\n Added additional enumeration values to the _journal_index.type data item\\n definition.\\n\\n Numerous corrections to measurement units.\\n\\n Numerous improvements to types and harmonisation of spelling.', \"\\n Added data names to allow multi-data-block expression of data sets.\\n\\n Deprecated and replaced _diffrn_radiation.type and\\n _diffrn_radiation.xray_symbol.\\n\\n Added _diffrn_refln.intensity* data items.\\n\\n Added the _exptl_absorpt.special_details data item.\\n\\n Added categories and data names to allow for the elemental composition\\n of specimens to be recorded.\\n\\n Corrections and additions for conformance with DDL1.\\n\\n Explicitly added _diffrn_source.details to the list items that replaced\\n _diffrn_source.description.\\n\\n Added the _citation.URL and _journal.paper_URL data items.\\n\\n Added the _journal.paper_number and _journal.paper_pages data items.\\n\\n Reparented CELL to DIFFRN category and added key data names to allow\\n multiple cells for different diffraction conditions. Deprecated\\n _cell_measurement.temperature,pressure data names.\\n\\n Changed the purpose of the _diffrn_radiation_wavelength.id data item\\n from 'Encode' to 'Key'.\", \"\\n # Please update the date above and describe the change below until\\n # ready for the next release\\n\\n Added _atom_type_scat.exponential_polynomial_coefs, Gaussian_coefs, and\\n inv_Mott_Bethe_coefs to allow for an arbitrary number of coefficients in\\n the definition of form factors.\\n\\n Added a dREL definition method for the _citation.id data item.\\n\\n Rewrote the _atom_type.radius_contact evaluation method as a definition\\n method.\\n\\n Added _atom_type.mass_number to record specific isotope identities.\\n\\n Changed enumeration of _atom_type.atomic_number,\\n _atom_type_scat.dispersion_real_Cu, _atom_type_scat.dispersion_imag_Cu,\\n _atom_type_scat.dispersion_real_Mo, _atom_type_scat.dispersion_imag_Mo\\n to be defaulted on _atom_type.element_symbol.\\n\\n Expanded AUDIT_AUTHOR to include email, phone, and fax contact details.\\n\\n Corrected the content type of the _refln.F_complex_su attribute.\\n\\n Updated description of _space_group_wyckoff.letter.\\n\\n Added a dREL definition method that determines the units of measure to\\n the definition of the _refln.form_factor_table data item. Changed the\\n units of several data items to 'unspecified'.\\n\\n Added the default value of '1_555' to the site symmetry data items.\\n\\n Redefined _exptl_absorpt.coefficient_mu as a derived measurand item.\\n\\n Added the _exptl_absorpt.coefficient_mu_su data item.\\n\\n Renamed _atom_site.tensor_beta to _atom_site_aniso.matrix_beta and\\n updated the associated dREL evaluation methods. The old data name was\\n retained as an alias. Added the _atom_site_aniso.beta_* data items.\\n\\n Reverted _atom_type_scat.versus_stol_list to a text-type to regain\\n compatibility with DDL1 dictionary.\\n\\n Added ATOM_SCAT_VERSUS_STOL to allow for the explicit listing of\\n scattering factor values with respect to sin theta over lambda.\\n Deprecated the _atom_type_scat.versus_stol_list data item.\\n\\n Changed the _type.source attribute of all SU data items to 'Related'.\\n\\n Updated dREL evaluation method of the ATOM_TYPE category.\\n\\n Changed the purpose of _space_group_Wyckoff.id and _valence_ref.id\\n from 'Encode' to 'Key'.\\n\\n Corrected examples of the _chemical.identifier_InChI and\\n _chemical.identifier_InChI_key data items.\\n\\n Updated description of DIFFRN_RADIATION to remove looping reference.\"]"@en ; + cif-:_dictionary_audit.version "['3.0.5', '3.0.6', '3.0.7', '3.0.8', '3.0.9', '3.0.10', '3.0.11', '3.0.12', '3.0.13', '3.0.14', '3.1.0', '3.2.0', '3.3.0']"@en ; + rdfs:subClassOf cif-:DictionaryDefinedItem . + +:DISPLAY a owl:Class ; + :prefLabel "DISPLAY"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "DISPLAY"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The CATEGORY of data items used to enumerate the display + parameters used in the discipline."""@en ; + cif-:_name.category_id "PUBLICATION"@en ; + cif-:_name.object_id "DISPLAY"@en ; + rdfs:subClassOf :PUBLICATION . + +:AUDIT_LINK a owl:Class ; + :prefLabel "AUDIT_LINK"@en ; + cif-:_category_key.name "_audit_link.block_code"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "AUDIT_LINK"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used to record details about the + relationships between data blocks in the current CIF."""@en ; + cif-:_name.category_id "AUDIT"@en ; + cif-:_name.object_id "AUDIT_LINK"@en ; + rdfs:subClassOf :AUDIT . + +:DIFFRN_ORIENT a owl:Class ; + :prefLabel "DIFFRN_ORIENT"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "DIFFRN_ORIENT"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the orientation of the crystal + axes to the diffractometer goniometer."""@en ; + cif-:_name.category_id "DIFFRN"@en ; + cif-:_name.object_id "DIFFRN_ORIENT"@en ; + rdfs:subClassOf :DIFFRN . + +:SPACE_GROUP_GENERATOR a owl:Class ; + :prefLabel "SPACE_GROUP_GENERATOR"@en ; + cif-:_category_key.name "_space_group_generator.key"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "SPACE_GROUP_GENERATOR"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used to list generators for + the space group"""@en ; + cif-:_name.category_id "SPACE_GROUP"@en ; + cif-:_name.object_id "SPACE_GROUP_GENERATOR"@en ; + rdfs:subClassOf :SPACE_GROUP . + +:STRUCTURE a owl:Class ; + :prefLabel "STRUCTURE"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "STRUCTURE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + The DICTIONARY group encompassing the CORE STRUCTURE data items defined + and used within the Crystallographic Information Framework (CIF)."""@en ; + cif-:_name.category_id "CIF_CORE"@en ; + cif-:_name.object_id "STRUCTURE"@en ; + rdfs:subClassOf :CIF_CORE . + +:VALENCE a owl:Class ; + :prefLabel "VALENCE"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "VALENCE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + The CATEGORY of items used to specify bond valence parameters + used to calculate bond valences from bond lengths."""@en ; + cif-:_name.category_id "MODEL"@en ; + cif-:_name.object_id "VALENCE"@en ; + rdfs:subClassOf :MODEL . + +:VALENCE_REF a owl:Class ; + :prefLabel "VALENCE_REF"@en ; + cif-:_category_key.name "_valence_ref.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "VALENCE_REF"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of items for listing valence references."""@en ; + cif-:_name.category_id "VALENCE"@en ; + cif-:_name.object_id "VALENCE_REF"@en ; + rdfs:subClassOf :VALENCE . + +:AUDIT_AUTHOR_ROLE a owl:Class ; + :prefLabel "AUDIT_AUTHOR_ROLE"@en ; + cif-:_category_key.name "['_audit_author_role.id', '_audit_author_role.role']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "AUDIT_AUTHOR_ROLE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2020-08-06"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe the role that + authors took in the production of the dataset."""@en ; + cif-:_name.category_id "AUDIT"@en ; + cif-:_name.object_id "AUDIT_AUTHOR_ROLE"@en ; + rdfs:subClassOf :AUDIT . + +:AUDIT_CONFORM a owl:Class ; + :prefLabel "AUDIT_CONFORM"@en ; + cif-:_category_key.name "_audit_conform.dict_name"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "AUDIT_CONFORM"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used describe dictionary versions + by which data names in the current data block are conformant."""@en ; + cif-:_name.category_id "AUDIT"@en ; + cif-:_name.object_id "AUDIT_CONFORM"@en ; + rdfs:subClassOf :AUDIT . + +:CITATION_AUTHOR a owl:Class ; + :prefLabel "CITATION_AUTHOR"@en ; + cif-:_category_key.name "['_citation_author.citation_id', '_citation_author.ordinal']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "CITATION_AUTHOR"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + Category of items describing citation author(s) details."""@en ; + cif-:_name.category_id "PUBLICATION"@en ; + cif-:_name.object_id "CITATION_AUTHOR"@en ; + rdfs:subClassOf :PUBLICATION . + +:CITATION_EDITOR a owl:Class ; + :prefLabel "CITATION_EDITOR"@en ; + cif-:_category_key.name "['_citation_editor.citation_id', '_citation_editor.ordinal']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "CITATION_EDITOR"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + Category of items describing citation editor(s) details."""@en ; + cif-:_name.category_id "PUBLICATION"@en ; + cif-:_name.object_id "CITATION_EDITOR"@en ; + rdfs:subClassOf :PUBLICATION . + +:DIFFRACTION a owl:Class ; + :prefLabel "DIFFRACTION"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "DIFFRACTION"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The DICTIONARY group encompassing the CORE DIFFRACTION data items defined + and used within the Crystallographic Information Framework (CIF)."""@en ; + cif-:_name.category_id "CIF_CORE"@en ; + cif-:_name.object_id "DIFFRACTION"@en ; + rdfs:subClassOf :CIF_CORE . + +:DIFFRN_ATTENUATOR a owl:Class ; + :prefLabel "DIFFRN_ATTENUATOR"@en ; + cif-:_category_key.name "_diffrn_attenuator.code"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "DIFFRN_ATTENUATOR"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the attenuators used in the + diffraction source."""@en ; + cif-:_name.category_id "DIFFRN"@en ; + cif-:_name.object_id "DIFFRN_ATTENUATOR"@en ; + rdfs:subClassOf :DIFFRN . + +:DIFFRN_SCALE_GROUP a owl:Class ; + :prefLabel "DIFFRN_SCALE_GROUP"@en ; + cif-:_category_key.name "_diffrn_scale_group.code"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "DIFFRN_SCALE_GROUP"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the groups of reflections in + the raw measured diffraction data with different relative scales."""@en ; + cif-:_name.category_id "DIFFRN"@en ; + cif-:_name.object_id "DIFFRN_SCALE_GROUP"@en ; + rdfs:subClassOf :DIFFRN . + +:EXPTL_CRYSTAL_APPEARANCE a owl:Class ; + :prefLabel "EXPTL_CRYSTAL_APPEARANCE"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "EXPTL_CRYSTAL_APPEARANCE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + The CATEGORY of ENUMERATION items used to specify information about the + crystal colour and appearance."""@en ; + cif-:_name.category_id "EXPTL_CRYSTAL"@en ; + cif-:_name.object_id "EXPTL_CRYSTAL_APPEARANCE"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL . + +:MODEL a owl:Class ; + :prefLabel "MODEL"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "MODEL"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + Items in the MODEL Category specify data for the crystal structure + postulated and modelled from the atomic coordinates derived and + refined from the diffraction information. The structural model is + described principally in terms of the geometry of the 'connected' + atom sites and the crystal symmetry in which they reside."""@en ; + cif-:_name.category_id "CIF_CORE"@en ; + cif-:_name.object_id "MODEL"@en ; + rdfs:subClassOf :CIF_CORE . + +:PUBL_MANUSCRIPT_INCL_EXTRA a owl:Class ; + :prefLabel "PUBL_MANUSCRIPT_INCL_EXTRA"@en ; + cif-:_category_key.name "_publ_manuscript_incl_extra.item"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "PUBL_MANUSCRIPT_INCL_EXTRA"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + Category of data items that allow the authors of a manuscript to + submit for publication data names that should be added to the + standard request list employed by journal printing software. + Although these fields are primarily intended to identify CIF data + items that the author wishes to include in a published paper, they + can also be used to identify data names created so that non-CIF items + can be included in the publication. Note that *.item names MUST be + enclosed in single quotes."""@en ; + cif-:_name.category_id "PUBL_MANUSCRIPT"@en ; + cif-:_name.object_id "PUBL_MANUSCRIPT_INCL_EXTRA"@en ; + rdfs:subClassOf :PUBL_MANUSCRIPT . + +:PUBL_REQUESTED a owl:Class ; + :prefLabel "PUBL_REQUESTED"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "PUBL_REQUESTED"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + CATEGORY of data items that enable the author to make + specific requests to the journal office for processing."""@en ; + cif-:_name.category_id "PUBL"@en ; + cif-:_name.object_id "PUBL_REQUESTED"@en ; + rdfs:subClassOf :PUBL . + +:REFINE a owl:Class ; + :prefLabel "REFINE"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "REFINE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + The CATEGORY of data items used to specify information about the + refinement of the structural model."""@en ; + cif-:_name.category_id "STRUCTURE"@en ; + cif-:_name.object_id "REFINE"@en ; + rdfs:subClassOf :STRUCTURE . + +:ATOM_ANALYTICAL_SOURCE a owl:Class ; + :prefLabel "ATOM_ANALYTICAL_SOURCE"@en ; + cif-:_category_key.name "_atom_analytical_source.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "ATOM_ANALYTICAL_SOURCE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2022-11-19"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe the source + of elemental composition information used in crystallographic + structure studies."""@en ; + cif-:_description_example.case """ + loop_ + _atom_analytical_source.id + _atom_analytical_source.technique + _atom_analytical_source.equipment_make + a XRF 'Hitachi Lab-X5000' + b 'X-ray fluorescence EDS' 'Hitachi Lab-X5000' + c ICP . + d EDS ."""@en ; + cif-:_description_example.detail """ + Four different measurements of elemental composition are enumerated."""@en ; + cif-:_name.category_id "ATOM"@en ; + cif-:_name.object_id "ATOM_ANALYTICAL_SOURCE"@en ; + rdfs:subClassOf :ATOM . + +:ATOM_SCAT_VERSUS_STOL a owl:Class ; + :prefLabel "ATOM_SCAT_VERSUS_STOL"@en ; + cif-:_category_key.name "['_atom_scat_versus_stol.atom_type', '_atom_scat_versus_stol.stol_value']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "ATOM_SCAT_VERSUS_STOL"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2023-07-05"@en ; + cif-:_description.text """ + The CATEGORY of data items used to list atomic scattering factor values for + use in crystallographic structure studies."""@en ; + cif-:_description_example.case """ + loop_ + _atom_scat_versus_stol.atom_type + _atom_scat_versus_stol.stol_value + _atom_scat_versus_stol.scat_value + Ac 0.00 89.00000 + Ac 0.01 88.91457 + Ac 0.02 88.66288 + #... + Ac 4.00 8.24987 + Ac 5.00 5.98858 + Ac 6.00 4.90623 + O 0.00 8.00000 + O 0.01 7.99171 + O 0.02 7.96693 + #... + O 4.00 0.13431 + O 5.00 0.06740 + O 6.00 0.03670"""@en ; + cif-:_description_example.detail """ + A listing of the scattering factors for Ac and O in the range + (0, 6.00) reciprocal angstroms."""@en ; + cif-:_name.category_id "ATOM"@en ; + cif-:_name.object_id "ATOM_SCAT_VERSUS_STOL"@en ; + rdfs:subClassOf :ATOM . + +:JOURNAL_INDEX a owl:Class ; + :prefLabel "JOURNAL_INDEX"@en ; + cif-:_category_key.name "_journal_index.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "JOURNAL_INDEX"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + Category of items describing publication indices."""@en ; + cif-:_name.category_id "JOURNAL"@en ; + cif-:_name.object_id "JOURNAL_INDEX"@en ; + rdfs:subClassOf :JOURNAL . + +:PUBL_MANUSCRIPT a owl:Class ; + :prefLabel "PUBL_MANUSCRIPT"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "PUBL_MANUSCRIPT"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + Category of items describing the publication manuscript."""@en ; + cif-:_name.category_id "PUBL"@en ; + cif-:_name.object_id "PUBL_MANUSCRIPT"@en ; + rdfs:subClassOf :PUBL . + +:CHEMICAL_CONN_BOND a owl:Class ; + :prefLabel "CHEMICAL_CONN_BOND"@en ; + cif-:_category_key.name "['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "CHEMICAL_CONN_BOND"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the connections between + the atoms sites in the chemical_conn_atom list and the nature + of the chemical bond between these atoms. These are details about + the two-dimensional (2D) chemical structure of the molecular species. + They allow a 2D chemical diagram to be reconstructed for use in a + publication or in a database search for structural and substructural + relationships."""@en ; + cif-:_name.category_id "CHEMICAL"@en ; + cif-:_name.object_id "CHEMICAL_CONN_BOND"@en ; + rdfs:subClassOf :CHEMICAL . + +:DATABASE a owl:Class ; + :prefLabel "DATABASE"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "DATABASE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + The CATEGORY of data items recording database deposition."""@en ; + cif-:_name.category_id "PUBLICATION"@en ; + cif-:_name.object_id "DATABASE"@en ; + rdfs:subClassOf :PUBLICATION . + +:DATABASE_RELATED a owl:Class ; + :prefLabel "DATABASE_RELATED"@en ; + cif-:_category_key.name "_database_related.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "DATABASE_RELATED"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2019-01-08"@en ; + cif-:_description.text """ + A category of items recording entries in databases that describe + the same or related data. Databases wishing to insert their own + canonical codes when archiving and delivering data blocks should + use items from the DATABASE category."""@en ; + cif-:_description_example.case """ + loop_ + _database_related.id + _database_related.database_id + _database_related.entry_code + _database_related.relation + _database_related.special_details + 1 CAS 58-55-9 Other 'Describes the same compound.' + 2 COD 2006182 Identical . + 3 CSD BAPLOT01 Identical ."""@en ; + cif-:_description_example.detail """ + The loop relates a specific instance of a theophylline crystal structure + to corresponding entries in the COD and CSD crystallographic databases + as well as to the general description of the theophyline compound in the + CAS registry. + + This example loop could potentially be added to the CIF file that is + provided as supplementary material for the following publication: + Ebisuzaki, Y. et al. (1997). Acta Crystallographica, Section C: + Crystal Structure Communications, 53(6), 777-779. + https://doi.org/10.1107/S0108270197001960"""@en ; + cif-:_name.category_id "PUBLICATION"@en ; + cif-:_name.object_id "DATABASE_RELATED"@en ; + rdfs:subClassOf :PUBLICATION . + +:DIFFRN_DETECTOR a owl:Class ; + :prefLabel "DIFFRN_DETECTOR"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "DIFFRN_DETECTOR"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the detectors used + in the measurement of diffraction intensities."""@en ; + cif-:_name.category_id "DIFFRN"@en ; + cif-:_name.object_id "DIFFRN_DETECTOR"@en ; + rdfs:subClassOf :DIFFRN . + +:DIFFRN_STANDARD_REFLN a owl:Class ; + :prefLabel "DIFFRN_STANDARD_REFLN"@en ; + cif-:_category_key.name "['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "DIFFRN_STANDARD_REFLN"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the "standard" reflections + measured repeatedly to monitor variations in intensity due to source + flux, environment conditions or crystal quality."""@en ; + cif-:_name.category_id "DIFFRN_STANDARDS"@en ; + cif-:_name.object_id "DIFFRN_STANDARD_REFLN"@en ; + rdfs:subClassOf :DIFFRN_STANDARDS . + +:DISPLAY_COLOUR a owl:Class ; + :prefLabel "DISPLAY_COLOUR"@en ; + cif-:_category_key.name "_display_colour.hue"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "DISPLAY_COLOUR"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used to enumerate the display + colour codes used in the discipline."""@en ; + cif-:_name.category_id "DISPLAY"@en ; + cif-:_name.object_id "DISPLAY_COLOUR"@en ; + rdfs:subClassOf :DISPLAY . + +:PUBL_BODY a owl:Class ; + :prefLabel "PUBL_BODY"@en ; + cif-:_category_key.name "_publ_body.label"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "PUBL_BODY"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + Data items in the PUBL_BODY category permit labelling of + different text sections within the body of a submitted paper. + Note that these should not be used in a paper which has + a standard format with sections tagged by specific data names + (such as in Acta Crystallographica Section C). Typically, + each journal will supply a list of the specific items it + requires in its Notes for Authors."""@en ; + cif-:_name.category_id "PUBL"@en ; + cif-:_name.object_id "PUBL_BODY"@en ; + rdfs:subClassOf :PUBL . + +:SPACE_GROUP_WYCKOFF a owl:Class ; + :prefLabel "SPACE_GROUP_WYCKOFF"@en ; + cif-:_category_key.name "_space_group_Wyckoff.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "SPACE_GROUP_WYCKOFF"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + Contains information about Wyckoff positions of a space group. + Only one site can be given for each special position, but the + remainder can be generated by applying the symmetry operations + stored in _space_group_symop.operation_xyz."""@en ; + cif-:_name.category_id "SPACE_GROUP"@en ; + cif-:_name.object_id "SPACE_GROUP_WYCKOFF"@en ; + rdfs:subClassOf :SPACE_GROUP . + +:ATOM_SITES a owl:Class ; + :prefLabel "ATOM_SITES"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "ATOM_SITES"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe information which applies + to all atom sites in a crystal structure."""@en ; + cif-:_name.category_id "ATOM"@en ; + cif-:_name.object_id "ATOM_SITES"@en ; + rdfs:subClassOf :ATOM . + +:AUDIT_CONTACT_AUTHOR a owl:Class ; + :prefLabel "AUDIT_CONTACT_AUTHOR"@en ; + cif-:_category_key.name "_audit_contact_author.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "AUDIT_CONTACT_AUTHOR"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used for contact author(s) details."""@en ; + cif-:_name.category_id "AUDIT"@en ; + cif-:_name.object_id "AUDIT_CONTACT_AUTHOR"@en ; + rdfs:subClassOf :AUDIT . + +:AUDIT_SUPPORT a owl:Class ; + :prefLabel "AUDIT_SUPPORT"@en ; + cif-:_category_key.name "_audit_support.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "AUDIT_SUPPORT"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-09-27"@en ; + cif-:_description.text """ + Data items in the AUDIT_SUPPORT category record details about the + funding support for the data collected and analysed in the data set."""@en ; + cif-:_description_example.case """ + loop_ + _audit_support.id + _audit_support.funding_organization + _audit_support.funding_organization_doi + _audit_support.award_type + _audit_support.award_number + _audit_support.award_recipient + + 1 'Engineering and Physical Sciences Research Council' + 'https://doi.org/10.13039/501100000266' + studentship 'EP-M506515-1' 'E. T. Broadhurst' + 2 'Swedish Funding Council' + ? + grant '2017-05333' 'M. Lightowler' + 3 'Wellcome Trust' + 'https://doi.org/10.13039/100004440' + grant 'WT087658' 'University of Edinburgh EM facility' + 4 'Scottish Universities Life Sciences Alliance (SULSA)' + ? + other ? 'University of Edinburgh EM facility' + 5 'Harvard Medical School' + 'https://doi.org/10.13039/100006691' + ? ? ?"""@en ; + cif-:_description_example.detail """ + Example prepared from funding data published in + https://doi.org/10.1107/S2052252519016105."""@en ; + cif-:_name.category_id "AUDIT"@en ; + cif-:_name.object_id "AUDIT_SUPPORT"@en ; + rdfs:subClassOf :AUDIT . + +:CELL_MEASUREMENT_REFLN a owl:Class ; + :prefLabel "CELL_MEASUREMENT_REFLN"@en ; + cif-:_category_key.name "['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "CELL_MEASUREMENT_REFLN"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe the reflection data + used in the measurement of the crystal unit cell."""@en ; + cif-:_name.category_id "CELL_MEASUREMENT"@en ; + cif-:_name.object_id "CELL_MEASUREMENT_REFLN"@en ; + rdfs:subClassOf :CELL_MEASUREMENT . + +:CIF_CORE a owl:Class ; + :prefLabel "CIF_CORE"@en ; + cif-:_definition.class "Head"@en ; + cif-:_definition.id "CIF_CORE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2014-06-18"@en ; + cif-:_description.text """ + The CIF_CORE group contains the definitions of data items that + are common to all domains of crystallographic studies."""@en ; + cif-:_name.category_id "CORE_DIC"@en ; + cif-:_name.object_id "CIF_CORE"@en ; + rdfs:subClassOf :CORE_DIC . + +:REFINE_DIFF a owl:Class ; + :prefLabel "REFINE_DIFF"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "REFINE_DIFF"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2023-01-12"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the scattering density limits + in a difference Fourier map after the structure has been refined. The + RMS value is with respect to the arithmetic mean density, and is derived + from summations over each grid point in the asymmetric unit of the cell."""@en ; + cif-:_name.category_id "REFINE"@en ; + cif-:_name.object_id "REFINE_DIFF"@en ; + rdfs:subClassOf :REFINE . + +:ATOM a owl:Class ; + :prefLabel "ATOM"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "ATOM"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe atomic information + used in crystallographic structure studies."""@en ; + cif-:_name.category_id "STRUCTURE"@en ; + cif-:_name.object_id "ATOM"@en ; + rdfs:subClassOf :STRUCTURE . + +:ATOM_ANALYTICAL_MASS_LOSS a owl:Class ; + :prefLabel "ATOM_ANALYTICAL_MASS_LOSS"@en ; + cif-:_category_key.name "_atom_analytical_mass_loss.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "ATOM_ANALYTICAL_MASS_LOSS"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2022-11-21"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe information + pertaining to mass loss during specimen preparation for + the purposes of determining elemental composition + information for use in crystallographic structure studies."""@en ; + cif-:_description_example.case """ + loop_ + _atom_analytical_mass_loss.id + _atom_analytical_mass_loss.meas_id + _atom_analytical_mass_loss.percent + _atom_analytical_mass_loss.temperature + LOD1 a 2 328 + LOI1 a 5 623 + LOI2 a 10 1023 + LOI3 a 15 1373 + LOI4 b 5 673 + LOI5 b 10 1123"""@en ; + cif-:_description_example.detail """ + Four mass-loss percentages are given for measurement 'a', and two + for measurement 'b'. The mass losses were recorded after exposing + the specimen to the listed temperatures. The mass lost at a lower + temperature for the same measurement should be included in the + higher temperatures; that is, for measurement 'a', the total mass + loss after four measurements is 15 wt%, not (2+5+10+15) wt%."""@en ; + cif-:_name.category_id "ATOM"@en ; + cif-:_name.object_id "ATOM_ANALYTICAL_MASS_LOSS"@en ; + rdfs:subClassOf :ATOM . + +:AUDIT_AUTHOR a owl:Class ; + :prefLabel "AUDIT_AUTHOR"@en ; + cif-:_category_key.name "_audit_author.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "AUDIT_AUTHOR"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used for author(s) details."""@en ; + cif-:_name.category_id "AUDIT"@en ; + cif-:_name.object_id "AUDIT_AUTHOR"@en ; + rdfs:subClassOf :AUDIT . + +:CHEMICAL_CONN_ATOM a owl:Class ; + :prefLabel "CHEMICAL_CONN_ATOM"@en ; + cif-:_category_key.name "_chemical_conn_atom.number"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "CHEMICAL_CONN_ATOM"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items which describe the 2D chemical structure of + the molecular species. They allow a 2D chemical diagram to be + reconstructed for use in a publication or in a database search + for structural and substructural relationships. In particular, + the chemical_conn_atom data items provide information about the + chemical properties of the atoms in the structure. In cases + where crystallographic and molecular symmetry elements coincide + they must also contain symmetry-generated atoms, so as to describe + a complete chemical entity."""@en ; + cif-:_name.category_id "CHEMICAL"@en ; + cif-:_name.object_id "CHEMICAL_CONN_ATOM"@en ; + rdfs:subClassOf :CHEMICAL . + +:COMPUTING a owl:Class ; + :prefLabel "COMPUTING"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "COMPUTING"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The CATEGORY of data items used to record details of the + computer programs used in the crystal structure analysis."""@en ; + cif-:_name.category_id "PUBLICATION"@en ; + cif-:_name.object_id "COMPUTING"@en ; + rdfs:subClassOf :PUBLICATION . + +:DIFFRN_MEASUREMENT a owl:Class ; + :prefLabel "DIFFRN_MEASUREMENT"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "DIFFRN_MEASUREMENT"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the details of the + diffraction measurement."""@en ; + cif-:_name.category_id "DIFFRN"@en ; + cif-:_name.object_id "DIFFRN_MEASUREMENT"@en ; + rdfs:subClassOf :DIFFRN . + +:DIFFRN_REFLNS_CLASS a owl:Class ; + :prefLabel "DIFFRN_REFLNS_CLASS"@en ; + cif-:_category_key.name "_diffrn_reflns_class.code"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "DIFFRN_REFLNS_CLASS"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify different classes of + reflections in the raw measured diffraction data."""@en ; + cif-:_name.category_id "DIFFRN_REFLNS"@en ; + cif-:_name.object_id "DIFFRN_REFLNS_CLASS"@en ; + rdfs:subClassOf :DIFFRN_REFLNS . + +:EXPTL_ABSORPT a owl:Class ; + :prefLabel "EXPTL_ABSORPT"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "EXPTL_ABSORPT"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + The CATEGORY of data items used to specify the experimental details + of the absorption measurements and corrections to the diffraction data."""@en ; + cif-:_name.category_id "EXPTL"@en ; + cif-:_name.object_id "EXPTL_ABSORPT"@en ; + rdfs:subClassOf :EXPTL . + +:FUNCTION a owl:Class ; + :prefLabel "FUNCTION"@en ; + cif-:_definition.class "Functions"@en ; + cif-:_definition.id "FUNCTION"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-12-18"@en ; + cif-:_description.text """ + The crystallographic functions the invoked in the definition + methods of CORE STRUCTURE data items defined and used within + the Crystallographic Information Framework (CIF)."""@en ; + cif-:_name.category_id "CIF_CORE"@en ; + cif-:_name.object_id "FUNCTION"@en ; + rdfs:subClassOf :CIF_CORE . + +:JOURNAL_COEDITOR a owl:Class ; + :prefLabel "JOURNAL_COEDITOR"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "JOURNAL_COEDITOR"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-08-18"@en ; + cif-:_description.text """ + Category of items recording coeditor details."""@en ; + cif-:_name.category_id "JOURNAL"@en ; + cif-:_name.object_id "JOURNAL_COEDITOR"@en ; + rdfs:subClassOf :JOURNAL . + +:JOURNAL_TECHEDITOR a owl:Class ; + :prefLabel "JOURNAL_TECHEDITOR"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "JOURNAL_TECHEDITOR"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Category of items recording details of the technical editor + processing this publication."""@en ; + cif-:_name.category_id "JOURNAL"@en ; + cif-:_name.object_id "JOURNAL_TECHEDITOR"@en ; + rdfs:subClassOf :JOURNAL . + +:PUBL a owl:Class ; + :prefLabel "PUBL"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "PUBL"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + Data items in the PUBL category are used when submitting a + manuscript for publication. They refer either to the paper as + a whole, or to specific named elements within a paper (such as + the title and abstract, or the Comment and Experimental + sections of Acta Crystallographica Section C). The data items + in the PUBL_BODY category should be used for the textual + content of other submissions. Typically, each journal will + supply a list of the specific items it requires in its Notes + for Authors."""@en ; + cif-:_name.category_id "PUBLICATION"@en ; + cif-:_name.object_id "PUBL"@en ; + rdfs:subClassOf :PUBLICATION . + +:REFLNS_SCALE a owl:Class ; + :prefLabel "REFLNS_SCALE"@en ; + cif-:_category_key.name "_reflns_scale.group_code"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "REFLNS_SCALE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the scales needed to place + measured structure factor coefficients on the same absolute scale."""@en ; + cif-:_name.category_id "REFLNS"@en ; + cif-:_name.object_id "REFLNS_SCALE"@en ; + rdfs:subClassOf :REFLNS . + +:SPACE_GROUP_SYMOP a owl:Class ; + :prefLabel "SPACE_GROUP_SYMOP"@en ; + cif-:_category_key.name "_space_group_symop.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "SPACE_GROUP_SYMOP"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe symmetry equivalent sites + in the crystal unit cell."""@en ; + cif-:_name.category_id "SPACE_GROUP"@en ; + cif-:_name.object_id "SPACE_GROUP_SYMOP"@en ; + rdfs:subClassOf :SPACE_GROUP . + +:ATOM_ANALYTICAL a owl:Class ; + :prefLabel "ATOM_ANALYTICAL"@en ; + cif-:_category_key.name "_atom_analytical.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "ATOM_ANALYTICAL"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2022-11-19"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe elemental + composition information used in crystallographic + structure studies."""@en ; + cif-:_description_example.case """ + loop_ + _atom_analytical.id + _atom_analytical.analyte + _atom_analytical.meas_id + _atom_analytical.chemical_species + _atom_analytical.analyte_mass_percent + _atom_analytical.chemical_species_mass_percent + 1 Si a 'Si O2' ? 22.7 + 2 Al a 'Al2 O3' ? 27.4 + 3 Ti b 'Ti O2' ? 2.7 + 4 Si c . 10.5 . + 5 Si d Si 11.7 11.7"""@en ; + cif-:_description_example.detail """ + There are three separate determinations of Si content, and one each + of Al and Ti. The amount of Al is reported as the mass percent of + Al2O3. The equivalent amount of Al is not given. There are four + different measurements presented in this table."""@en ; + cif-:_name.category_id "ATOM"@en ; + cif-:_name.object_id "ATOM_ANALYTICAL"@en ; + rdfs:subClassOf :ATOM . + +:CHEMICAL_FORMULA a owl:Class ; + :prefLabel "CHEMICAL_FORMULA"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "CHEMICAL_FORMULA"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the composition and chemical + properties of the compound. The formula data items must agree + with those that specify the density, unit-cell and Z values. + + The following rules apply to the construction of the data items + _chemical_formula.analytical, *.structural and *.sum. For the + data item *.moiety the formula construction is broken up into + residues or moieties, i.e. groups of atoms that form a molecular + unit or molecular ion. The rules given below apply within each + moiety, but different requirements apply to the way that moieties + are connected (see _chemical_formula.moiety). + + 1. Only recognized element symbols may be used. + + 2. Each element symbol is followed by a 'count' number. A count of + '1' may be omitted. + + 3. A space or parenthesis must separate each cluster of (element + symbol + count). + + 4. Where a group of elements is enclosed in parentheses, the + multiplier for the group must follow the closing parentheses. + That is, all element and group multipliers are assumed to be + printed as subscripted numbers. [An exception to this rule + exists for *.moiety formulae where pre- and post-multipliers + are permitted for molecular units]. + + 5. Unless the elements are ordered in a manner that corresponds to + their chemical structure, as in _chemical_formula.structural, + the order of the elements within any group or moiety + depends on whether or not carbon is present. If carbon is + present, the order should be: C, then H, then the other + elements in alphabetical order of their symbol. If carbon is + not present, the elements are listed purely in alphabetical order + of their symbol. This is the 'Hill' system used by Chemical + Abstracts. This ordering is used in _chemical_formula.moiety + and _chemical_formula.sum. + + _chemical_formula.IUPAC '[Mo (C O)4 (C18 H33 P)2]' + _chemical_formula.moiety 'C40 H66 Mo O4 P2' + _chemical_formula.structural '((C O)4 (P (C6 H11)3)2)Mo' + _chemical_formula.sum 'C40 H66 Mo O4 P2' + _chemical_formula.weight 768.81"""@en ; + cif-:_name.category_id "CHEMICAL"@en ; + cif-:_name.object_id "CHEMICAL_FORMULA"@en ; + rdfs:subClassOf :CHEMICAL . + +:DIFFRN_RADIATION_WAVELENGTH a owl:Class ; + :prefLabel "DIFFRN_RADIATION_WAVELENGTH"@en ; + cif-:_category_key.name "_diffrn_radiation_wavelength.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "DIFFRN_RADIATION_WAVELENGTH"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the wavelength of the + radiation used in measuring diffraction intensities. Items may be + looped to identify and assign weights to distinct wavelength + components from a polychromatic beam."""@en ; + cif-:_name.category_id "DIFFRN_RADIATION"@en ; + cif-:_name.object_id "DIFFRN_RADIATION_WAVELENGTH"@en ; + rdfs:subClassOf :DIFFRN_RADIATION . + +:DIFFRN_STANDARDS a owl:Class ; + :prefLabel "DIFFRN_STANDARDS"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "DIFFRN_STANDARDS"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2023-01-10"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify information about the + standard reflections used in the diffraction measurement process."""@en ; + cif-:_name.category_id "DIFFRN"@en ; + cif-:_name.object_id "DIFFRN_STANDARDS"@en ; + rdfs:subClassOf :DIFFRN . + +:GEOM_CONTACT a owl:Class ; + :prefLabel "GEOM_CONTACT"@en ; + cif-:_category_key.name "['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "GEOM_CONTACT"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used to specify the interatomic + contact distances in the structural model."""@en ; + cif-:_method.expression """ + Loop m1 as model_site { + + rb = m1.radius_bond + _geom.bond_distance_incr + rc = m1.radius_contact + _geom.contact_distance_incr + + Loop m2 as model_site { + + If (m2.symop != '1_555') Next + radb = rb + m2.radius_bond + radc = rc + m2.radius_contact + label = m2.label + + Loop s as space_group_symop :ns { + + axyz = s.R * m2.fract_xyz + s.T + + Do i = -2,2 { Do j = -2,2 { Do k = -2,2 { # cell translations + + tran = List ([i,j,k]) + bxyz = axyz + tran + cxyz = _atom_sites_Cartn_transform.matrix * bxyz + d = Norm (cxyz - m1.Cartn_xyz) + + If (d < radb or d > radc) Next + + geom_contact( .atom_site_label_1 = m1.label, + .site_symmetry_1 = m1.symop, + .atom_site_label_2 = label, + .site_symmetry_2 = Symop(ns+1,tran), + .distance = d ) + } } } } } }"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "GEOM"@en ; + cif-:_name.object_id "GEOM_CONTACT"@en ; + rdfs:subClassOf :GEOM . + +:PUBL_CONTACT_AUTHOR a owl:Class ; + :prefLabel "PUBL_CONTACT_AUTHOR"@en ; + cif-:_category_key.name "_publ_contact_author.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "PUBL_CONTACT_AUTHOR"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + Category of items describing contact author(s) details."""@en ; + cif-:_name.category_id "PUBL"@en ; + cif-:_name.object_id "PUBL_CONTACT_AUTHOR"@en ; + rdfs:subClassOf :PUBL . + +:REFINE_LS_CLASS a owl:Class ; + :prefLabel "REFINE_LS_CLASS"@en ; + cif-:_category_key.name "_refine_ls_class.code"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "REFINE_LS_CLASS"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used to specify information about the + refinement of the structural model."""@en ; + cif-:_name.category_id "REFINE_LS"@en ; + cif-:_name.object_id "REFINE_LS_CLASS"@en ; + rdfs:subClassOf :REFINE_LS . + +:PUBL_AUTHOR a owl:Class ; + :prefLabel "PUBL_AUTHOR"@en ; + cif-:_category_key.name "_publ_author.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "PUBL_AUTHOR"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + Category of data items recording the author information."""@en ; + cif-:_name.category_id "PUBL"@en ; + cif-:_name.object_id "PUBL_AUTHOR"@en ; + rdfs:subClassOf :PUBL . + +:VALENCE_PARAM a owl:Class ; + :prefLabel "VALENCE_PARAM"@en ; + cif-:_category_key.name "_valence_param.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "VALENCE_PARAM"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of items for listing bond valences."""@en ; + cif-:_name.category_id "VALENCE"@en ; + cif-:_name.object_id "VALENCE_PARAM"@en ; + rdfs:subClassOf :VALENCE . + +:DIFFRN_RADIATION a owl:Class ; + :prefLabel "DIFFRN_RADIATION"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "DIFFRN_RADIATION"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2023-10-15"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the wavelength of the + radiation used in measuring diffraction intensities. To identify + and assign weights to distinct wavelength components from a + polychromatic beam, see DIFFRN_RADIATION_WAVELENGTH."""@en ; + cif-:_name.category_id "DIFFRN"@en ; + cif-:_name.object_id "DIFFRN_RADIATION"@en ; + rdfs:subClassOf :DIFFRN . + +:DIFFRN_REFLNS_TRANSF_MATRIX a owl:Class ; + :prefLabel "DIFFRN_REFLNS_TRANSF_MATRIX"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "DIFFRN_REFLNS_TRANSF_MATRIX"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the elements of the matrix + used to transform the reflection indices _diffrn_refln.hkl + into _refln.hkl. + |11 12 13| + (h k l) diffraction |21 22 23| = (h' k' l') + |31 32 33|"""@en ; + cif-:_name.category_id "DIFFRN_REFLNS"@en ; + cif-:_name.object_id "DIFFRN_REFLNS_TRANSF_MATRIX"@en ; + rdfs:subClassOf :DIFFRN_REFLNS . + +:GEOM a owl:Class ; + :prefLabel "GEOM"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "GEOM"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + The CATEGORY of data items used to specify the geometry + of the structural model as derived from the atomic sites. + The geometry is expressed in terms of the interatomic + angles (GEOM_ANGLE data), covalent bond distances + (GEOM_BOND data), contact distances (GEOM_CONTACT data), + hydrogen bonds (GEOM_HBOND data) and torsion geometry + (GEOM_TORSION data). + Geometry data are usually redundant, in that they can be + calculated from other more fundamental quantities in the data + block. However, they serve the dual purposes of providing a + check on the correctness of both sets of data and of enabling + the most important geometric data to be identified for + publication by setting the appropriate publication flag."""@en ; + cif-:_name.category_id "MODEL"@en ; + cif-:_name.object_id "GEOM"@en ; + rdfs:subClassOf :MODEL . + +:JOURNAL_DATE a owl:Class ; + :prefLabel "JOURNAL_DATE"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "JOURNAL_DATE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Category of items recording dates of publication processing."""@en ; + cif-:_name.category_id "JOURNAL"@en ; + cif-:_name.object_id "JOURNAL_DATE"@en ; + rdfs:subClassOf :JOURNAL . + +:PUBLICATION a owl:Class ; + :prefLabel "PUBLICATION"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "PUBLICATION"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2015-09-04"@en ; + cif-:_description.text """ + The DICTIONARY group encompassing the CORE PUBLICATION data items defined + and used within the Crystallographic Information Framework (CIF)."""@en ; + cif-:_name.category_id "CIF_CORE"@en ; + cif-:_name.object_id "PUBLICATION"@en ; + rdfs:subClassOf :CIF_CORE . + +:DATABASE_CODE a owl:Class ; + :prefLabel "DATABASE_CODE"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "DATABASE_CODE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-12-13"@en ; + cif-:_description.text """ + The CATEGORY of data items recording database deposition. These data items + are assigned by database managers and should only appear in a CIF if they + originate from that source."""@en ; + cif-:_name.category_id "DATABASE"@en ; + cif-:_name.object_id "DATABASE_CODE"@en ; + rdfs:subClassOf :DATABASE . + +:DIFFRN_ORIENT_MATRIX a owl:Class ; + :prefLabel "DIFFRN_ORIENT_MATRIX"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "DIFFRN_ORIENT_MATRIX"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the matrix specifying the + orientation of the crystal axes to the diffractometer goniometer."""@en ; + cif-:_name.category_id "DIFFRN_ORIENT"@en ; + cif-:_name.object_id "DIFFRN_ORIENT_MATRIX"@en ; + rdfs:subClassOf :DIFFRN_ORIENT . + +:GEOM_BOND a owl:Class ; + :prefLabel "GEOM_BOND"@en ; + cif-:_category_key.name "['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "GEOM_BOND"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used to specify the geometry bonds in the + structural model as derived from the atomic sites."""@en ; + cif-:_method.expression """ + dmin = _geom.bond_distance_min + + Loop m1 as model_site :i { - rdf:type owl:Ontology ; - owl:imports ; - rdfs:comment """Created by: + rad = m1.radius_bond + _geom.bond_distance_incr -Emanuele Ghedini -emanuele.ghedini@unibo.it + Loop m2 as model_site :j { -Jesper Friis -jesper.friis@sintef.no""" . + If (i==j or m1.mole_index != m2.mole_index) Next -################################################################# -# Annotation properties -################################################################# + d = Norm (m1.Cartn_xyz - m2.Cartn_xyz) -### http://emmo.info/emmo/cif-ddl#_alias.definition_id - rdf:type owl:AnnotationProperty . + If (d(rad+m2.radius_bond)) Next + geom_bond( .atom_site_label_1 = m1.label, + .atom_site_label_2 = m2.label, + .site_symmetry_1 = m1.symop, + .site_symmetry_2 = m2.symop, + .distance = d ) + } }"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "GEOM"@en ; + cif-:_name.object_id "GEOM_BOND"@en ; + rdfs:subClassOf :GEOM . -### http://emmo.info/emmo/cif-ddl#_definition.class - rdf:type owl:AnnotationProperty . +:REFLNS_CLASS a owl:Class ; + :prefLabel "REFLNS_CLASS"@en ; + cif-:_category_key.name "_reflns_class.code"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "REFLNS_CLASS"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the properties of reflections + in specific classes of reflections."""@en ; + cif-:_name.category_id "REFLNS"@en ; + cif-:_name.object_id "REFLNS_CLASS"@en ; + rdfs:subClassOf :REFLNS . +:AUDIT a owl:Class ; + :prefLabel "AUDIT"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "AUDIT"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + The CATEGORY of data items used to record details about the + creation and subsequent updating of the data block."""@en ; + cif-:_name.category_id "PUBLICATION"@en ; + cif-:_name.object_id "AUDIT"@en ; + rdfs:subClassOf :PUBLICATION . -### http://emmo.info/emmo/cif-ddl#_definition.id - rdf:type owl:AnnotationProperty . +:CELL_MEASUREMENT a owl:Class ; + :prefLabel "CELL_MEASUREMENT"@en ; + cif-:_category_key.name "_cell_measurement.diffrn_id"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "CELL_MEASUREMENT"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2022-05-25"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe the measurement of + the cell parameters."""@en ; + cif-:_name.category_id "CELL"@en ; + cif-:_name.object_id "CELL_MEASUREMENT"@en ; + rdfs:subClassOf :CELL . +:DIFFRN_SOURCE a owl:Class ; + :prefLabel "DIFFRN_SOURCE"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "DIFFRN_SOURCE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify information about the + radiation source."""@en ; + cif-:_name.category_id "DIFFRN"@en ; + cif-:_name.object_id "DIFFRN_SOURCE"@en ; + rdfs:subClassOf :DIFFRN . -### http://emmo.info/emmo/cif-ddl#_definition.scope - rdf:type owl:AnnotationProperty . +:EXPTL a owl:Class ; + :prefLabel "EXPTL"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "EXPTL"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + The CATEGORY of data items used to specify the experimental work + prior to diffraction measurements. These include crystallization + crystal measurements and absorption-correction techniques used."""@en ; + cif-:_name.category_id "CIF_CORE"@en ; + cif-:_name.object_id "EXPTL"@en ; + rdfs:subClassOf :CIF_CORE . +:GEOM_ANGLE a owl:Class ; + :prefLabel "GEOM_ANGLE"@en ; + cif-:_category_key.name "['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "GEOM_ANGLE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used to specify the geometry angles in the + structural model as derived from the atomic sites."""@en ; + cif-:_method.expression """ + dmin = _geom.bond_distance_min -### http://emmo.info/emmo/cif-ddl#_definition.update - rdf:type owl:AnnotationProperty . + Loop m1 as model_site :i { # loop vertex model site + rad1 = m1.radius_bond + _geom.bond_distance_incr -### http://emmo.info/emmo/cif-ddl#_description.text - rdf:type owl:AnnotationProperty . + Loop m2 as model_site :j { # loop first target site + If (i==j or m1.mole_index != m2.mole_index) Next + v1 = m2.Cartn_xyz - m1.Cartn_xyz + d1 = Norm (v1) -### http://emmo.info/emmo/cif-ddl#_description_example.case - rdf:type owl:AnnotationProperty . + If (d1(rad1+m2.radius_bond)) Next + rad2 = m2.radius_bond + _geom.bond_distance_incr -### http://emmo.info/emmo/cif-ddl#_dictionary.class - rdf:type owl:AnnotationProperty . + Loop m3 as model_site :k>j { # loop second target site + If (i==k or m1.mole_index != m3.mole_index) Next + v2 = m3.Cartn_xyz - m1.Cartn_xyz + d2 = Norm (v2) -### http://emmo.info/emmo/cif-ddl#_dictionary.date - rdf:type owl:AnnotationProperty . + If (d2(rad2+m3.radius_bond)) Next + angle = Acosd ( v1*v2 / (d1*d2) ) -### http://emmo.info/emmo/cif-ddl#_dictionary.ddl_conformance - rdf:type owl:AnnotationProperty . + geom_angle( .atom_site_label_1 = m2.label, + .atom_site_label_2 = m1.label, + .atom_site_label_3 = m3.label, + .site_symmetry_1 = m2.symop, + .site_symmetry_2 = m1.symop, + .site_symmetry_3 = m3.symop, + .distances = List ( d1, d2 ), + .value = angle ) + } } }"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "GEOM"@en ; + cif-:_name.object_id "GEOM_ANGLE"@en ; + rdfs:subClassOf :GEOM . +:EXPTL_CRYSTAL_FACE a owl:Class ; + :prefLabel "EXPTL_CRYSTAL_FACE"@en ; + cif-:_category_key.name "['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "EXPTL_CRYSTAL_FACE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the dimensions of the + crystal used in the diffraction measurements."""@en ; + cif-:_name.category_id "EXPTL_CRYSTAL"@en ; + cif-:_name.object_id "EXPTL_CRYSTAL_FACE"@en ; + rdfs:subClassOf :EXPTL_CRYSTAL . -### http://emmo.info/emmo/cif-ddl#_dictionary.namespace - rdf:type owl:AnnotationProperty . +:GEOM_TORSION a owl:Class ; + :prefLabel "GEOM_TORSION"@en ; + cif-:_category_key.name "['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "GEOM_TORSION"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used to specify the torsion angles in the + structural model as derived from the atomic sites."""@en ; + cif-:_method.expression """ + dmin = _geom.bond_distance_min + Loop m1 as model_site :i { -### http://emmo.info/emmo/cif-ddl#_dictionary.title - rdf:type owl:AnnotationProperty . + rad1 = m1.radius_bond + _geom.bond_distance_incr + Loop m2 as model_site :j { -### http://emmo.info/emmo/cif-ddl#_dictionary.uri - rdf:type owl:AnnotationProperty . + If (i==j or m2.mole_index!=m1.mole_index) Next + v21 = m1.Cartn_xyz - m2.Cartn_xyz + d21 = Norm (v21) + If (d21 < dmin or d21 > (rad1+m2.radius_bond)) Next + rad2 = m2.radius_bond + _geom.bond_distance_incr -### http://emmo.info/emmo/cif-ddl#_dictionary.version - rdf:type owl:AnnotationProperty . + Loop m3 as model_site :k { + If (k==i or k==j or m3.mole_index!=m2.mole_index) Next + v23 = m3.Cartn_xyz - m2.Cartn_xyz + d23 = Norm (v23) -### http://emmo.info/emmo/cif-ddl#_enumeration.range - rdf:type owl:AnnotationProperty . + If (d23 < dmin or d23 > (rad2+m3.radius_bond)) Next + rad3 = m3.radius_bond + _geom.bond_distance_incr + Loop m4 as model_site :l { -### http://emmo.info/emmo/cif-ddl#_import.get - rdf:type owl:AnnotationProperty . + If (l==k or l==j or l==i or m4.mole_index!=m3.mole_index) Next + v34 = m4.Cartn_xyz - m3.Cartn_xyz + d34 = Norm (v34) + If (d34 < dmin or d34 > (rad3+m4.radius_bond)) Next -### http://emmo.info/emmo/cif-ddl#_name.category_id - rdf:type owl:AnnotationProperty . + u1 = v21 ^ v23 + u2 = v34 ^ v23 + angle = Acosd ( u1 * u2 / ( Norm(u1) * Norm(u2) ) ) + If ( (u1^u2)*v23 < 0 ) angle = -angle -### http://emmo.info/emmo/cif-ddl#_name.object_id - rdf:type owl:AnnotationProperty . + geom_torsion( + .atom_site_label_1 = m1.label, + .atom_site_label_2 = m2.label, + .atom_site_label_3 = m3.label, + .atom_site_label_4 = m4.label, + .site_symmetry_1 = m1.symop, + .site_symmetry_2 = m2.symop, + .site_symmetry_3 = m3.symop, + .site_symmetry_4 = m4.symop, + .distances = List ( d21,d23,d34 ), + .angle = angle ) + } } } }"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "GEOM"@en ; + cif-:_name.object_id "GEOM_TORSION"@en ; + rdfs:subClassOf :GEOM . +:ATOM_TYPE a owl:Class ; + :prefLabel "ATOM_TYPE"@en ; + cif-:_category_key.name "_atom_type.symbol"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "ATOM_TYPE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2023-07-13"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe atomic type information + used in crystallographic structure studies."""@en ; + cif-:_method.expression """ + typelist = List() -### http://emmo.info/emmo/cif-ddl#_type.contents - rdf:type owl:AnnotationProperty . + Loop a as atom_site { + type = a.type_symbol + If( type not in typelist ) typelist ++= type + } + For type in typelist { + atom_type(.symbol = type, + .number_in_cell = '?' ) + }"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "ATOM"@en ; + cif-:_name.object_id "ATOM_TYPE"@en ; + rdfs:subClassOf :ATOM . +:DIFFRN_ORIENT_REFLN a owl:Class ; + :prefLabel "DIFFRN_ORIENT_REFLN"@en ; + cif-:_category_key.name "['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "DIFFRN_ORIENT_REFLN"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the reflections used to + calculate the matrix which gives the orientation of the crystal + axes to the diffractometer goniometer."""@en ; + cif-:_name.category_id "DIFFRN_ORIENT"@en ; + cif-:_name.object_id "DIFFRN_ORIENT_REFLN"@en ; + rdfs:subClassOf :DIFFRN_ORIENT . -### http://emmo.info/emmo/cif-ddl#_type.source - rdf:type owl:AnnotationProperty . +:GEOM_HBOND a owl:Class ; + :prefLabel "GEOM_HBOND"@en ; + cif-:_category_key.name "['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "GEOM_HBOND"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used to specify the hydrogen bond + distances in the structural model as derived from atomic sites."""@en ; + cif-:_name.category_id "GEOM"@en ; + cif-:_name.object_id "GEOM_HBOND"@en ; + rdfs:subClassOf :GEOM . +:REFLNS_SHELL a owl:Class ; + :prefLabel "REFLNS_SHELL"@en ; + cif-:_category_key.name "['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "REFLNS_SHELL"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the information about + reflections divided into shells bounded by d resolution limits."""@en ; + cif-:_name.category_id "REFLNS"@en ; + cif-:_name.object_id "REFLNS_SHELL"@en ; + rdfs:subClassOf :REFLNS . -### http://emmo.info/emmo/cif-ddl#_units.code - rdf:type owl:AnnotationProperty . +:PUBL_SECTION a owl:Class ; + :prefLabel "PUBL_SECTION"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "PUBL_SECTION"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-05-07"@en ; + cif-:_description.text """ + Manuscript section data if submitted in parts. See also + _publ_manuscript.text and _publ_manuscript.processed. + The _publ_section.exptl_prep, _publ_section.exptl_refinement + and _publ_section.exptl_solution items are preferred for + separating the chemical preparation, refinement and structure + solution aspects of the experimental description."""@en ; + cif-:_name.category_id "PUBL"@en ; + cif-:_name.object_id "PUBL_SECTION"@en ; + rdfs:subClassOf :PUBL . +:MODEL_SITE a owl:Class ; + :prefLabel "MODEL_SITE"@en ; + cif-:_category_key.name "['_model_site.label', '_model_site.symop']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "MODEL_SITE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe atomic sites and + connections in the proposed atomic model."""@en ; + cif-:_method.expression """ + atomlist = List() + Loop a as atom_site { + axyz = a.fract_xyz + cxyz = _atom_sites_Cartn_transform.matrix * axyz + radb = _atom_type[a.type_symbol].radius_bond + radc = _atom_type[a.type_symbol].radius_contact + ls = List ( a.label, "1_555" ) + atomlist ++= [ls, axyz, cxyz, radb, radc, 0] + } -### http://emmo.info/emmo/cif-ddl#_type:container - rdf:type owl:AnnotationProperty . + molelist = List() + dmin = _geom.bond_distance_min + m = 0 + n = 0 + For [ls1,a1,c1,rb1,rc1,m1] in atomlist { + If (m1 != 0) Next + m += 1 + n += 1 + molelist ++= [ls1,a1,c1,rb1,rc1,n,m] + atomlist --= [ls1,a1,c1,rb1,rc1,m] -### http://emmo.info/emmo/cif-ddl#_type:purpose - rdf:type owl:AnnotationProperty . + Repeat { + connect = "no" + For [ls2,a2,c2,rb2,rc2,n2,m2] in molelist { + If (m2 != m) Next -################################################################# -# Classes -################################################################# + For [ls3,a3,c3,rb3,rc3,m3] in atomlist { + dmax = rb2 + rb3 + _geom.bond_distance_incr -### http://emmo.info/emmo/cif-core#CELL -:CELL rdf:type owl:Class ; - rdfs:subClassOf :EXPTL ; - "CELL" ; - "Category" , - "Set" ; - "2012-11-22" ; - "The CATEGORY of data items used to describe the parameters of the crystal unit cell and their measurement." ; - "EXPTL" ; - "CELL" . + Loop s as space_group_symop :ns { + axyz = s.R * a3 + s.T + tran = Closest (axyz, a2) + bxyz = axyz + tran + cxyz = _atom_sites_Cartn_transform.matrix *bxyz + d = Norm (cxyz - c2) -### http://emmo.info/emmo/cif-core#CIF_CORE -:CIF_CORE rdf:type owl:Class ; - rdfs:subClassOf :CORE_DIC ; - "Head" ; - "CIF_CORE" ; - "Category" ; - "2014-06-18" ; - "The CIF_CORE group contains the definitions of data items that are common to all domains of crystallographic studies." ; - "CORE_DIC" ; - "CIF_CORE" . + If (d > dmin and d < dmax) { + ls = List ( ls3[0], Symop(ns+1, tran) ) + If (ls not in Strip(molelist,0)) { + n += 1 + molelist ++= [ls,bxyz,cxyz,rb3,rc3,n,m] + atomlist --= [ls3,a3,c3,rb3,rc3,m] + connect = "yes" + } } } } } + If (connect == "no") Break + } } -### http://emmo.info/emmo/cif-core#CORE_DIC -:CORE_DIC rdf:type owl:Class ; - rdfs:subClassOf ; - "The CIF_CORE dictionary records all the CORE data items defined and used with in the Crystallographic Information Framework (CIF)." ; - "Instance" ; - "2021-03-03" ; - "3.14.0" ; - "CifCore" ; - "CORE_DIC" ; - "https://raw.githubusercontent.com/COMCIFS/cif_core/cif2-conversion/cif_core.dic" ; - "3.0.14" . + For [ls,ax,cx,rb,rc,n,m] in molelist { + model_site( .label = ls[0], + .symop = ls[1], + .fract_xyz = ax, + .Cartn_xyz = cx, + .radius_bond = rb, + .radius_contact = rc, + .index = n, + .mole_index = m ) + }"""@en ; + cif-:_method.purpose "Evaluation"@en ; + cif-:_name.category_id "MODEL"@en ; + cif-:_name.object_id "MODEL_SITE"@en ; + rdfs:subClassOf :MODEL . -### http://emmo.info/emmo/cif-core#DIFFRACTION -:DIFFRACTION rdf:type owl:Class ; - rdfs:subClassOf :CIF_CORE ; - "Set" ; - "DIFFRACTION" ; - "Category" ; - "2012-11-26" ; - "The DICTIONARY group encompassing the CORE DIFFRACTION data items defined and used with in the Crystallographic Information Framework (CIF)." ; - "CIF_CORE" ; - "DIFFRACTION" . - - -### http://emmo.info/emmo/cif-core#DIFFRN -:DIFFRN rdf:type owl:Class ; - rdfs:subClassOf :DIFFRACTION ; - "Set" ; - "DIFFRN" ; - "Category" ; - "2012-12-13" ; - "The CATEGORY of data items used to describe the diffraction experiment." ; - "DIFFRACTION" ; - "DIFFRN" . - - -### http://emmo.info/emmo/cif-core#EXPTL -:EXPTL rdf:type owl:Class ; - rdfs:subClassOf :CIF_CORE ; - "Set" ; - "EXPTL" ; - "Category" ; - "2012-11-22" ; - "The CATEGORY of data items used to specify the experimental work prior to diffraction measurements. These include crystallization crystal measurements and absorption-correction techniques used." ; - "CIF_CORE" ; - "EXPTL" . - - -### http://emmo.info/emmo/cif-core#SPACE_GROUP -:SPACE_GROUP rdf:type owl:Class ; - rdfs:subClassOf :CIF_CORE . - - -### http://emmo.info/emmo/cif-core#SPACE_GROUP_SYMOP -:SPACE_GROUP_SYMOP rdf:type owl:Class ; - rdfs:subClassOf :SPACE_GROUP ; - "_space_group_symop.id" ; - "Loop" ; - "SPACE_GROUP_SYMOP" ; - "Category" ; - "2016-05-10" ; - "The CATEGORY of data items used to describe symmetry equivalent sites in the crystal unit cell." ; - "SPACE_GROUP" ; - "SPACE_GROUP_SYMOP" ; - [ "_space_group_symop.id" - ] . - - -### http://emmo.info/emmo/cif-core#_CELL_MEASUREMENT -:_CELL_MEASUREMENT rdf:type owl:Class ; - rdfs:subClassOf :CELL ; - "Set" ; - "CELL_MEASUREMENT" ; - "Category" ; - "2012-11-22" ; - "The CATEGORY of data items used to describe the angles between the axes in the crystal unit cell." ; - "CELL" ; - "CELL_MEASUREMENT" . - - -### http://emmo.info/emmo/cif-core#_cell.length_a -:_cell.length_a rdf:type owl:Class ; - rdfs:subClassOf :CELL , - , - , - , - ; - "_cell.length_a" ; - "2014-06-08" ; - "The length of each cell axis." ; - "1.:" ; - "[{'save':cell_length 'file':templ_attr.cif}]" ; - "cell" ; - "length_a" ; - "Real" ; - "Recorded" ; - "angstroms" ; - [ "_cell_length_a" - ] ; - "Single" ; - "Measurand" . - - -### http://emmo.info/emmo/cif-core#_cell.length_b -:_cell.length_b rdf:type owl:Class ; - rdfs:subClassOf :CELL , - , - , - , - ; - "_cell.length_b" ; - "2014-06-08" ; - "The length of each cell axis." ; - "1.:" ; - "[{'save':cell_length 'file':templ_attr.cif}]" ; - "cell" ; - "length_b" ; - "Real" ; - "Recorded" ; - "angstroms" ; - [ "_cell_length_b" - ] ; - "Single" ; - "Measurand" . - - -### http://emmo.info/emmo/cif-core#_cell.length_c -:_cell.length_c rdf:type owl:Class ; - rdfs:subClassOf :CELL ; - "_cell.length_c" ; - "2014-06-08" ; - "The length of each cell axis." ; - "1.:" ; - "[{'save':cell_length 'file':templ_attr.cif}]" ; - "cell" ; - "length_c" ; - "Real" ; - "Recorded" ; - "angstroms" ; - [ "_cell_length_c" - ] ; - "Single" ; - "Measurand" . - - -### http://emmo.info/emmo/cif-core#_diffrn.ambient_environment -:_diffrn.ambient_environment rdf:type owl:Class ; - rdfs:subClassOf :DIFFRN , - , - , - , - ; - "_diffrn_ambient_environment" ; - "_diffrn.ambient_environment" ; - "2012-11-26" ; - "The gas or liquid environment of the crystal sample, if not air." ; - "diffrn" ; - "ambient_environment" ; - "Text" ; - "Recorded" ; - [ "He" , - "mother liquor" , - "vacuum" - ] ; - "Single" ; - "Describe" . - - -### http://emmo.info/emmo/cif-core#_diffrn.ambient_pressure -:_diffrn.ambient_pressure rdf:type owl:Class ; - rdfs:subClassOf :DIFFRN , - , - , - , - ; - "_diffrn_ambient_pressure" ; - "_diffrn.ambient_pressure" ; - "2012-11-26" ; - "Mean hydrostatic pressure at which intensities were measured." ; - "0.0:" ; - "diffrn" ; - "ambient_pressure" ; - "Real" ; - "Recorded" ; - "kilopascals" ; - "Single" ; - "Measurand" . - - -### http://emmo.info/emmo/cif-core#_diffrn.ambient_pressure_gt -:_diffrn.ambient_pressure_gt rdf:type owl:Class ; - rdfs:subClassOf :DIFFRN , - , - , - , - ; - "_diffrn_ambient_pressure_gt" ; - "_diffrn.ambient_pressure_gt" ; - "2012-12-13" ; - """Mean hydrostatic pressure above which intensities were measured. These items allow for a pressure range to be given. -_diffrn.ambient_pressure should be used in preference to this item when possible.""" ; - "0.0:" ; - "diffrn" ; - "ambient_pressure_gt" ; - "Real" ; - "Recorded" ; - "kilopascals" ; - "Single" ; - "Number" . - - -### http://emmo.info/emmo/cif-core#_space_group_symop.id -:_space_group_symop.id rdf:type owl:Class ; - rdfs:subClassOf :SPACE_GROUP_SYMOP , - , - , - , - ; - "_space_group_symop.id" ; - "2021-03-01" ; - "Index identifying each entry in the _space_group_symop.operation_xyz list. It is normally the sequence number of the entry in that list, and should be identified with the code 'n' in the geometry symmetry codes of the form 'n_pqr'. The identity operation (i.e. _space_group_symop.operation_xyz set to 'x,y,z') should be set to 1." ; - "1:" ; - "space_group_symop" ; - "id" ; - "Integer" ; - "Assigned" ; - "none" ; - [ "_space_group_symop_id" , - "_symmetry_equiv.pos_site_id" , - "_symmetry_equiv_pos_site_id" - ] , - [ "_space_group_symop.id = Current_Row(space_group_symop) + 1" ; - "Evaluation" - ] ; - "Single" ; - "Number" . - - -### http://emmo.info/emmo/cif-core#_space_group_symop.operation_xyz -:_space_group_symop.operation_xyz rdf:type owl:Class ; - rdfs:subClassOf :SPACE_GROUP_SYMOP , - , - , - , - ; - "_space_group_symop.operation_xyz" ; - "2016-05-13" ; - """A parsable string giving one of the symmetry operations of the -space group in algebraic form. If W is a matrix representation -of the rotational part of the symmetry operation defined by the -positions and signs of x, y and z, and w is a column of -translations defined by fractions, an equivalent position -X' is generated from a given position X by the equation - -X' = WX + w - -(Note: X is used to represent bold_italics_x in International -Tables for Crystallography Vol. A, Part 5) - -When a list of symmetry operations is given, it must contain -a complete set of coordinate representatives which generates -all the operations of the space group by the addition of -all primitive translations of the space group. Such -representatives are to be found as the coordinates of -the general-equivalent position in International Tables for -Crystallography Vol. A (2002), to which it is necessary to -add any centring translations shown above the -general-equivalent position. - -That is to say, it is necessary to list explicitly all the -symmetry operations required to generate all the atoms in -the unit cell defined by the setting used.""" ; - "space_group_symop" ; - "operation_xyz" ; - "Text" ; - "Recorded" ; - [ "x,1/2-y,1/2+z" ; - "glide reflection through the plane (x,1/4,z) with glide vector (1/2)c" - ] , - [ "_space_group_symop_operation_xyz" , - "_symmetry_equiv.pos_as_xyz" , - "_symmetry_equiv_pos_as_xyz" - ] ; - "Single" ; - "Encode" . - - -################################################################# -# Individuals -################################################################# - -### http://emmo.info/emmo/cif-core#i0 -:i0 rdf:type owl:NamedIndividual , - ; - :i1 , - :i2 , - :i3 , - :i4 ; - rdfs:comment """data_my_awesome_crystal - _cell_length_a 1.00(1) - _cell_length_b 2.00(2) - _cell_length_c 3.00(3)""" . - - -### http://emmo.info/emmo/cif-core#i1 -:i1 rdf:type owl:NamedIndividual , - ; - "_my_awesome_crystal" . - - -### http://emmo.info/emmo/cif-core#i2 -:i2 rdf:type owl:NamedIndividual , - :_cell.length_a ; - 1.0 . - - -### http://emmo.info/emmo/cif-core#i3 -:i3 rdf:type owl:NamedIndividual , - :_cell.length_b ; - 2.00 . - - -### http://emmo.info/emmo/cif-core#i4 -:i4 rdf:type owl:NamedIndividual , - :_cell.length_c ; - 3.0 . - - -### http://emmo.info/emmo/cif-core#o00 -:o00 rdf:type owl:NamedIndividual , - ; - :o01 , - :o02 , - :o03 , - :o04 ; - rdfs:comment """loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 x,y,z - 2 -x,-y,-z - 3 -x,1/2+y,1/2-z - 4 x,1/2-y,1/2+z""" . - - -### http://emmo.info/emmo/cif-core#o01 -:o01 rdf:type owl:NamedIndividual ; - :o05 , - :o06 . - - -### http://emmo.info/emmo/cif-core#o02 -:o02 rdf:type owl:NamedIndividual ; - :o07 , - :o08 . - - -### http://emmo.info/emmo/cif-core#o03 -:o03 rdf:type owl:NamedIndividual ; - :o09 , - :o10 . +:SPACE_GROUP a owl:Class ; + :prefLabel "SPACE_GROUP"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "SPACE_GROUP"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2023-01-13"@en ; + cif-:_description.text """ + The CATEGORY of data items used to specify space group + information about the crystal used in the diffraction measurements. + Space-group types are identified by their number as listed in + International Tables for Crystallography Volume A, or by their + Schoenflies symbol. Specific settings of the space groups can + be identified by their Hall symbol, by specifying their + symmetry operations or generators, or by giving the + transformation that relates the specific setting to the + reference setting based on International Tables Volume A and + stored in this dictionary. -### http://emmo.info/emmo/cif-core#o04 -:o04 rdf:type owl:NamedIndividual ; - :o11 , - :o12 . + The commonly used Hermann-Mauguin symbol determines the + space-group type uniquely, but several different Hermann-Mauguin + symbols may refer to the same space-group type. A + Hermann-Mauguin symbol contains information on the choice of + the basis, but not on the choice of origin. + Ref: International Tables for Crystallography (2002). Volume A, + Space-group symmetry, edited by Th. Hahn, 5th ed. + Dordrecht: Kluwer Academic Publishers."""@en ; + cif-:_name.category_id "EXPTL"@en ; + cif-:_name.object_id "SPACE_GROUP"@en ; + rdfs:subClassOf :EXPTL . -### http://emmo.info/emmo/cif-core#o05 -:o05 rdf:type owl:NamedIndividual , - :_space_group_symop.id ; - 1 . +:REFLNS a owl:Class ; + :prefLabel "REFLNS"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "REFLNS"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The CATEGORY of data items used to specify parameters for the complete + set of reflections used in the structure refinement process. Note that + these parameters are often similar measures to those defined in the + DIFFRN categories, but differ in that the parameters refer to the + reduced/transformed reflections which have been used to refine the + atom site data in the ATOM_SITE category. The DIFFRN definitions refer + to the diffraction measurements and the raw reflection data."""@en ; + cif-:_name.category_id "DIFFRACTION"@en ; + cif-:_name.object_id "REFLNS"@en ; + rdfs:subClassOf :DIFFRACTION . +:JOURNAL a owl:Class ; + :prefLabel "JOURNAL"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "JOURNAL"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-12-11"@en ; + cif-:_description.text """ + Category of items recording details about the book-keeping + by the journal staff when processing a CIF submitted for + publication. The creator of a CIF will not normally specify + these data items."""@en ; + cif-:_name.category_id "PUBLICATION"@en ; + cif-:_name.object_id "JOURNAL"@en ; + rdfs:subClassOf :PUBLICATION . -### http://emmo.info/emmo/cif-core#o06 -:o06 rdf:type owl:NamedIndividual , - :_space_group_symop.operation_xyz ; - "x,y,z" . +:DIFFRN_REFLNS a owl:Class ; + :prefLabel "DIFFRN_REFLNS"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "DIFFRN_REFLNS"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-26"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the overall reflection + measurement information."""@en ; + cif-:_name.category_id "DIFFRN"@en ; + cif-:_name.object_id "DIFFRN_REFLNS"@en ; + rdfs:subClassOf :DIFFRN . +:CITATION a owl:Class ; + :prefLabel "CITATION"@en ; + cif-:_category_key.name "_citation.id"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "CITATION"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + Data items in the CITATION category record details about the + literature cited as being relevant to the contents of the data + block."""@en ; + cif-:_name.category_id "PUBLICATION"@en ; + cif-:_name.object_id "CITATION"@en ; + rdfs:subClassOf :PUBLICATION . -### http://emmo.info/emmo/cif-core#o07 -:o07 rdf:type owl:NamedIndividual , - :_space_group_symop.id ; - 2 . +:ATOM_SITES_CARTN_TRANSFORM a owl:Class ; + :prefLabel "ATOM_SITES_CARTN_TRANSFORM"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "ATOM_SITES_CARTN_TRANSFORM"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe the matrix elements + used to transform fractional coordinates into Cartesian coordinates + of all atom sites in a crystal structure."""@en ; + cif-:_name.category_id "ATOM_SITES"@en ; + cif-:_name.object_id "ATOM_SITES_CARTN_TRANSFORM"@en ; + rdfs:subClassOf :ATOM_SITES . +:ATOM_SITES_FRACT_TRANSFORM a owl:Class ; + :prefLabel "ATOM_SITES_FRACT_TRANSFORM"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "ATOM_SITES_FRACT_TRANSFORM"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-03-03"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe the matrix elements + used to transform Cartesian coordinates into fractional coordinates + of all atom sites in a crystal structure."""@en ; + cif-:_name.category_id "ATOM_SITES"@en ; + cif-:_name.object_id "ATOM_SITES_FRACT_TRANSFORM"@en ; + rdfs:subClassOf :ATOM_SITES . -### http://emmo.info/emmo/cif-core#o08 -:o08 rdf:type owl:NamedIndividual , - :_space_group_symop.operation_xyz ; - "-x,-y,-z" . +:DIFFRN a owl:Class ; + :prefLabel "DIFFRN"@en ; + cif-:_category_key.name "_diffrn.id"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "DIFFRN"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2022-05-09"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe the diffraction experiment."""@en ; + cif-:_name.category_id "DIFFRACTION"@en ; + cif-:_name.object_id "DIFFRN"@en ; + rdfs:subClassOf :DIFFRACTION . +:EXPTL_CRYSTAL a owl:Class ; + :prefLabel "EXPTL_CRYSTAL"@en ; + cif-:_category_key.name "_exptl_crystal.id"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "EXPTL_CRYSTAL"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2022-05-09"@en ; + cif-:_description.text """ + The CATEGORY of data items used to specify information about + crystals used in the diffraction measurements."""@en ; + cif-:_name.category_id "EXPTL"@en ; + cif-:_name.object_id "EXPTL_CRYSTAL"@en ; + rdfs:subClassOf :EXPTL . -### http://emmo.info/emmo/cif-core#o09 -:o09 rdf:type owl:NamedIndividual , - :_space_group_symop.id ; - 3 . +:CHEMICAL a owl:Class ; + :prefLabel "CHEMICAL"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "CHEMICAL"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-22"@en ; + cif-:_description.text """ + The CATEGORY of data items which describe the composition and + chemical properties of the compound under study. The formula data + items must be consistent with the density, unit-cell and Z values."""@en ; + cif-:_name.category_id "EXPTL"@en ; + cif-:_name.object_id "CHEMICAL"@en ; + rdfs:subClassOf :EXPTL . +:ATOM_TYPE_SCAT a owl:Class ; + :prefLabel "ATOM_TYPE_SCAT"@en ; + cif-:_category_key.name "_atom_type_scat.symbol"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "ATOM_TYPE_SCAT"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe atomic scattering + information used in crystallographic structure studies."""@en ; + cif-:_name.category_id "ATOM_TYPE"@en ; + cif-:_name.object_id "ATOM_TYPE_SCAT"@en ; + rdfs:subClassOf :ATOM_TYPE . -### http://emmo.info/emmo/cif-core#o10 -:o10 rdf:type owl:NamedIndividual , - :_space_group_symop.operation_xyz ; - "-x,1/2+y,1/2-z" . +:DIFFRN_REFLN a owl:Class ; + :prefLabel "DIFFRN_REFLN"@en ; + cif-:_category_key.name "_diffrn_refln.hkl"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "DIFFRN_REFLN"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items which specify the reflection measurements, + prior to data reduction and merging."""@en ; + cif-:_name.category_id "DIFFRN"@en ; + cif-:_name.object_id "DIFFRN_REFLN"@en ; + rdfs:subClassOf :DIFFRN . +:REFLN a owl:Class ; + :prefLabel "REFLN"@en ; + cif-:_category_key.name "['_refln.index_h', '_refln.index_k', '_refln.index_l']"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "REFLN"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2021-06-29"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe the reflection data + used in the refinement of a crystallographic structure model."""@en ; + cif-:_name.category_id "DIFFRACTION"@en ; + cif-:_name.object_id "REFLN"@en ; + rdfs:subClassOf :DIFFRACTION . -### http://emmo.info/emmo/cif-core#o11 -:o11 rdf:type owl:NamedIndividual , - :_space_group_symop.id ; - 4 . +:ATOM_SITE_ANISO a owl:Class ; + :prefLabel "ATOM_SITE_ANISO"@en ; + cif-:_category_key.name "_atom_site_aniso.label"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "ATOM_SITE_ANISO"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2023-01-16"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe the anisotropic atomic + displacement parameters of the atomic sites in a crystal structure."""@en ; + cif-:_name.category_id "ATOM_SITE"@en ; + cif-:_name.object_id "ATOM_SITE_ANISO"@en ; + rdfs:subClassOf :ATOM_SITE . +:REFINE_LS a owl:Class ; + :prefLabel "REFINE_LS"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "REFINE_LS"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2012-11-20"@en ; + cif-:_description.text """ + The CATEGORY of data items used to specify information about the + refinement of the structural model."""@en ; + cif-:_name.category_id "REFINE"@en ; + cif-:_name.object_id "REFINE_LS"@en ; + rdfs:subClassOf :REFINE . -### http://emmo.info/emmo/cif-core#o12 -:o12 rdf:type owl:NamedIndividual , - :_space_group_symop.operation_xyz ; - "x,1/2-y,1/2+z" . +:ATOM_SITE a owl:Class ; + :prefLabel "ATOM_SITE"@en ; + cif-:_category_key.name "_atom_site.label"@en ; + cif-:_definition.class "Loop"@en ; + cif-:_definition.id "ATOM_SITE"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2023-02-03"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe atom site information + used in crystallographic structure studies."""@en ; + cif-:_description_example.case "['\\n loop_\\n _atom_site.label\\n _atom_site.occupancy\\n _atom_site.disorder_assembly\\n _atom_site.disorder_group\\n C1 1 . .\\n H11A .5 M 1\\n H12A .5 M 1\\n H13A .5 M 1\\n H11B .5 M 2\\n H12B .5 M 2\\n H13B .5 M 2', '\\n loop_\\n _atom_site.label\\n _atom_site.type_symbol\\n _atom_site.fract_x\\n _atom_site.fract_y\\n _atom_site.fract_z\\n _atom_site.occupancy\\n _atom_site.disorder_assembly\\n _atom_site.disorder_group\\n Cu1 Cu 0.78443(2) 0.88297(4) 0.37825(2) 1 . .\\n Co1 Co 0.77504(2) 0.66957(4) 0.54249(2) 0.78(3) A 1\\n Mn1 Mn 0.77504(2) 0.66957(4) 0.54249(2) 0.22(3) A 2\\n O1 O 0.85532(9) 0.95747(19) 0.28965(9) 1 . .\\n O2 O 0.84868(9) 0.94662(19) 0.14953(8) 1 . .\\n # ...']"@en ; + cif-:_description_example.detail "[\"\\n A hypothetical example of a positional disorder description. Disorder\\n assembly 'M' describes a methyl group with two alternative\\n configurations '1' and '2':\\n\\n H11B H11A H13B\\n . | .\\n . | .\\n . | .\\n C1 --------C2---\\n / . \\\\\\n / . \\\\\\n / . \\\\\\n H12A H12B H13A\", \"\\n An example of a compositional disorder description. Disorder assembly\\n 'A' describes a site that is simultaneously occupied by Co and Mn\\n atoms which are assigned to disorder group '1' and disorder group '2'\\n respectively.\\n\\n The example was created based on data from:\\n Li, Ang et al. (2021). Dalton Transactions, 50(2), 681-688.\\n https://doi.org/10.1039/d0dt03269g\"]"@en ; + cif-:_name.category_id "ATOM"@en ; + cif-:_name.object_id "ATOM_SITE"@en ; + rdfs:subClassOf :ATOM . +:CELL a owl:Class ; + :prefLabel "CELL"@en ; + cif-:_category_key.name "_cell.diffrn_id"@en ; + cif-:_definition.class "Set"@en ; + cif-:_definition.id "CELL"@en ; + cif-:_definition.scope "Category"@en ; + cif-:_definition.update "2023-03-02"@en ; + cif-:_description.text """ + The CATEGORY of data items used to describe the parameters of + the crystal unit cell."""@en ; + cif-:_name.category_id "DIFFRN"@en ; + cif-:_name.object_id "CELL"@en ; + rdfs:subClassOf :DIFFRN . -### Generated by the OWL API (version 4.5.9.2019-02-01T07:24:44Z) https://github.com/owlcs/owlapi