Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

_chemical_formula.iupac

Name:
'_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.

   Ref: 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

Mandatory item: no

Alias:
_chemical_formula_iupac (cif_core.dic version 2.0.1)

Category: chemical_formula


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.