Searching the Cambridge Structural Database for the 'best' representative of each unique polymorph
Research output: Contribution to journal › Journal article › Research › peer-review
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.
Original language | English |
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Journal | Acta Crystallographica. Section B: Structural Science |
Volume | 62 |
Issue number | Pt 4 |
Pages (from-to) | 567-79 |
Number of pages | 13 |
ISSN | 0108-7681 |
DOIs | |
Publication status | Published - 2006 |
Externally published | Yes |
ID: 44253995