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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
_chemical_formula.IUPAC
Name:_chemical_formula.IUPAC
Alias:
_chemical_formula_IUPAC
Definition:
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.
Reference: IUPAC (1990). Nomenclature of Inorganic Chemistry.
Oxford: Blackwell Scientific Publications.
Example:| '[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H' |
Type: Text
Category:
chemical_formula
