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

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  • Jacco van de Streek
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.
OriginalsprogEngelsk
TidsskriftActa Crystallographica. Section B: Structural Science
Vol/bind62
Udgave nummerPt 4
Sider (fra-til)567-79
Antal sider13
ISSN0108-7681
DOI
StatusUdgivet - 2006
Eksternt udgivetJa

ID: 44253995