Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category CHEMICAL

Name:
'chemical'

Description:

   Data items in the CHEMICAL category would not in general be
   used in a macromolecular CIF. See instead the ENTITY data
   items.

   Data items in the CHEMICAL category record details about the
   composition and chemical properties of the compounds. The
   formula data items must agree with those that specify the
   density, unit-cell and Z values.

Example:

Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan [Acta Cryst. (1996), C52, 765-767]. 
 
    _chemical.entry_id        '9597gaus'
    _chemical.name_systematic
      trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)


Category groups:
    inclusive_group
    chemical_group
Category key:
    _chemical.entry_id

Mandatory category: no


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.