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International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by J. R. Hester and B. McMahon © International Union of Crystallography 2026 |
International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011 Chapter 4.2 Core dictionary (coreCIF) |
Core dictionary version 3.3.0
Category CHEMICAL
Name:'CHEMICAL'
Parent category:
EXPTL
Definition:
Data items in the CHEMICAL category record details about the
composition and chemical properties of the compound. The
formula data items must be consistent with those that specify the
density, unit-cell and Z values.
Category is of type Set
This category contains the following items
- _chemical.absolute_configuration
- _chemical.compound_source
- _chemical.enantioexcess_bulk
- _chemical.enantioexcess_bulk_su
- _chemical.enantioexcess_bulk_technique
- _chemical.enantioexcess_crystal
- _chemical.enantioexcess_crystal_su
- _chemical.enantioexcess_crystal_technique
- _chemical.identifier_InChI
- _chemical.identifier_InChI_key
- _chemical.identifier_InChI_version
- _chemical.melting_point
- _chemical.melting_point_gt
- _chemical.melting_point_lt
- _chemical.melting_point_su
- _chemical.name_common
- _chemical.name_mineral
- _chemical.name_structure_type
- _chemical.name_systematic
- _chemical.optical_rotation
- _chemical.properties_biological
- _chemical.properties_physical
- _chemical.temperature_decomposition
- _chemical.temperature_decomposition_gt
- _chemical.temperature_decomposition_lt
- _chemical.temperature_decomposition_su
- _chemical.temperature_sublimation
- _chemical.temperature_sublimation_gt
- _chemical.temperature_sublimation_lt
- _chemical.temperature_sublimation_su
