Acta Crystallographica Section B

Structural Science

Volume 62, Part 4 (August 2006)


research papers



Acta Cryst. (2006). B62, 567-579    [ doi:10.1107/S0108768106019677 ]

Searching the Cambridge Structural Database for the `best' representative of each unique polymorph

J. van de Streek

Abstract: A computer program has been written that removes suspicious crystal structures from the Cambridge Structural Database and clusters the remaining crystal structures as polymorphs or redeterminations. For every set of redeterminations, one crystal structure is selected to be the best representative of that polymorph. The results, 243 355 well determined crystal structures grouped by unique polymorph, are presented and analysed.

Keywords: Cambridge Structural Database; polymorphs; redeterminations; errors.


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Text file (1945.7 kbytes)
[ doi:10.1107/S0108768106019677/ry5004sup1.txt ]
List of CSD refcodes that passed all the tests


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Text file (239.9 kbytes)
[ doi:10.1107/S0108768106019677/ry5004sup2.txt ]
Clusters of CSD refcodes of redeterminations


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Text file (1839.0 kbytes)
[ doi:10.1107/S0108768106019677/ry5004sup3.txt ]
List of CSD refcodes of best representatives based on all H atoms present


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Text file (1840.1 kbytes)
[ doi:10.1107/S0108768106019677/ry5004sup4.txt ]
List of CSD refcodes of best representatives based on lowest temperature


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[ doi:10.1107/S0108768106019677/ry5004sup5.txt ]
List of CSD refcodes of best representatives based on lowest R factor


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Text file (1838.6 kbytes)
[ doi:10.1107/S0108768106019677/ry5004sup6.txt ]
List of CSD refcodes of best representatives based on room temperature


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Text file (2692.2 kbytes)
[ doi:10.1107/S0108768106019677/ry5004sup7.txt ]
Number of determinations and polymorphs per CSD refcode family


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