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Category computing

Category 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.




Category Examples




Example 1:

    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)'




Key Category Items

• _computing.entry_id



Items in Category computing

Item Name	Mandatory Code
_computing.cell_refinement	no
_computing.data_collection	no
_computing.data_reduction	no
_computing.entry_id	yes
_computing.molecular_graphics	no
_computing.publication_material	no
_computing.structure_refinement	no
_computing.structure_solution	no

 

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