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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.structural
Name:_chemical_formula.structural
Alias:
_chemical_formula_structural
Definition:
Formula 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.
Within each group, the general considerations (1)-(4) of the
rules for writing formulae in the CHEMICAL_FORMULA category description
apply.
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).
Examples:| '(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2' |
| 'Ca ((Cl O3)2 O)2 (H2 O)6' |
Type: Text
Category:
chemical_formula
