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Advantages of a redefinition of variable-space in direct-space structure solution from powder X-ray diffraction data
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Zhou, Z. F., Siegler, V., Cheung, E. Y., Habershon, Scott, Harris, K. D. M. and Johnston, R. L. (2007) Advantages of a redefinition of variable-space in direct-space structure solution from powder X-ray diffraction data. ChemPhysChem, Vol. 8 (No. 5). pp. 650-653. doi:10.1002/cphc.200600726 ISSN 1439-7641.
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Official URL: http://dx.doi.org/10.1002/cphc.200600726
Abstract
A successful new strategy to determine the crystal structure from powder diffraction data is based on the genetic algorithm technique for global optimization. Individual molecules are defined as a small number of independent fragments rather than complete molecules (see figure); this increases the success rate, particularly in the challenging case of structure solution of conformationally flexible molecules.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | ChemPhysChem | ||||
Publisher: | Wiley - V C H Verlag GmbH & Co. KGaA | ||||
ISSN: | 1439-7641 | ||||
Official Date: | April 2007 | ||||
Dates: |
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Volume: | Vol. 8 | ||||
Number: | No. 5 | ||||
Page Range: | pp. 650-653 | ||||
DOI: | 10.1002/cphc.200600726 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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