Protein Data Bank exchange dictionary (pdbx) version 1.0521

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

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Crystallographic Information Framework

Protein Data Bank exchange dictionary (pdbx) version 1.0521

Category CHEMICAL

International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

Edited by S. R. Hall and B. McMahon

IUCrData