Searching the Cambridge Structural Database for the 'best' representative of each unique polymorph.
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.
van de Streek
Jacco
J
Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England. streek@ccdc.cam.ac.uk