Barr, G., Dong, W., Gilmore, C.J., Kern, A., Parkin, A. and Wilson, C.C. (2007) Using the Cambridge Structural Database to validate powder structures. Zeitschrift für Kristallographie, 1(Suppl.), pp. 209-214.
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Abstract
A method of validating organic and organometallic crystal structures solved using powder diffraction data is presented. It uses searches and comparisons with structures in the Cambridge Structural Database coupled with multivariate analysis and Clustering techniques. An example using sulphonamides is presented. The associated software (dSNAP) is available as a free download.
| Item Type: | Articles |
|---|---|
| Keywords: | CAMBRIDGE STRUCTURAL DATABASE clustering CRYSTAL Crystal structure Crystal structures CRYSTAL-STRUCTURE CRYSTAL-STRUCTURES DIFFRACTION dSNAP dSNAP software MULTIVARIATE-ANALYSIS POWDER DIFFRACTION POWDER DIFFRACTION DATA Structure validating structures |
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Barr, Dr Gordon and Wilson, Professor Charles and Gilmore, Professor Chris and Parkin, Dr Andrew |
| Authors: | Barr, G., Dong, W., Gilmore, C.J., Kern, A., Parkin, A., and Wilson, C.C. |
| College/School: | College of Science and Engineering > School of Chemistry |
| Journal Name: | Zeitschrift für Kristallographie |
| ISSN: | 0044-2968 |
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