Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category COMPUTING

Name:
'computing'

Description:

   Data items in the COMPUTING category record details about the
   computer programs used in the crystal structure analysis.

   Data items in this category would not, in general, be used in
   a macromolecular CIF.  The category SOFTWARE, which allows
   a more detailed description of computer programs and
   their attributes to be given, would be used instead.

Example:

Example 1 - Rodr\'iguez-Romera, Ruiz-P\'erez & Solans [Acta Cryst. (1996), C52, 1415-1417]. 
 
    _computing.data_collection      'CAD-4 (Enraf-Nonius, 1989)'
    _computing.cell_refinement      'CAD-4 (Enraf-Nonius, 1989)'
    _computing.data_reduction       'CFEO (Solans, 1978)'
    _computing.structure_solution   'SHELXS86 (Sheldrick, 1990)'
    _computing.structure_refinement 'SHELXL93 (Sheldrick, 1993)'
    _computing.molecular_graphics   'ORTEPII (Johnson, 1976)'
    _computing.publication_material 'PARST (Nardelli, 1983)'


Category groups:
    inclusive_group
    computing_group
Category key:
    _computing.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.