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Category computing
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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
for a more detailed description of computer programs and
their attribues, would be used instead.
Category Examples
Example 1:
Example 1 - Rodr\'iguez-Romera, Ruiz-P\'erez and Solans [(1996). Acta
Cryst. 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
Items in Category computing
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This HTML dictionary was created using the
CIFLIB C Language Application Program Interface
at the
Resource Collaboratory for Structural Bioinformatics
Rutgers University, Department of Chemistry
New Brunswick, New Jersey
help@rcsb.rutgers.edu