Describes CIF, the data exchange standard of crystallography. Provides: information for scientists who wish to record or use the results of a single-crystal or powder diffraction experiment; the data ontology necessary for designing interoperable computer applications; accompanying software including machine-readable CIF dictionaries, libraries and utility programs.
An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.
See the _chemical_formula_ category description for the rules for writing chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in general rule (5) in the _chemical_formula_ category description. Parentheses are not normally used.Example:
|'C18 H19 N7 O8 S'|