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

Jacco van de Streek

doi:10.1107/S0108768106019677

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

Jacco van de Streek

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

106 Citationer (Scopus)

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.

Originalsprog	Engelsk
Tidsskrift	Acta Crystallographica. Section B: Structural Science
Vol/bind	62
Udgave nummer	Pt 4
Sider (fra-til)	567-79
Antal sider	13
ISSN	0108-7681
DOI	https://doi.org/10.1107/S0108768106019677
Status	Udgivet - 2006
Udgivet eksternt	Ja

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Citationsformater

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AB - 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.

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