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Structure prediction as a tool for solution of the crystal structures of metallo-organic complexes using powder X-ray diffraction data

Structure prediction as a tool for solution of the crystal structures of metallo-organic... A simulated-annealing direct-space approach has been applied to predict the crystal structures of a series of metallo-organic complexes containing Zn, Cu and Ni. The prediction methodology generates a set of energetically reasonable crystal structures among which the actual structure is present, but it is not always possible to specify unambiguously the known crystal structure solely on the basis of energy. In each case, however, the ambiguity may be resolved by recourse to laboratory powder X-ray diffraction (PXRD) data. In this manner, structure prediction is shown to be a powerful tool for structure solution using PXRD data, with the additional advantage that indexing of the PXRD profile is not required at the outset. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section B: Structural Science International Union of Crystallography

Structure prediction as a tool for solution of the crystal structures of metallo-organic complexes using powder X-ray diffraction data

Structure prediction as a tool for solution of the crystal structures of metallo-organic complexes using powder X-ray diffraction data

Acta Crystallographica Section B: Structural Science , Volume 58 (2): 233 – Mar 25, 2002

Abstract

A simulated-annealing direct-space approach has been applied to predict the crystal structures of a series of metallo-organic complexes containing Zn, Cu and Ni. The prediction methodology generates a set of energetically reasonable crystal structures among which the actual structure is present, but it is not always possible to specify unambiguously the known crystal structure solely on the basis of energy. In each case, however, the ambiguity may be resolved by recourse to laboratory powder X-ray diffraction (PXRD) data. In this manner, structure prediction is shown to be a powerful tool for structure solution using PXRD data, with the additional advantage that indexing of the PXRD profile is not required at the outset.

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References (28)

Publisher
International Union of Crystallography
Copyright
Copyright (c) 2002 International Union of Crystallography
ISSN
0108-7681
eISSN
1600-5740
DOI
10.1107/S0108768101019565
Publisher site
See Article on Publisher Site

Abstract

A simulated-annealing direct-space approach has been applied to predict the crystal structures of a series of metallo-organic complexes containing Zn, Cu and Ni. The prediction methodology generates a set of energetically reasonable crystal structures among which the actual structure is present, but it is not always possible to specify unambiguously the known crystal structure solely on the basis of energy. In each case, however, the ambiguity may be resolved by recourse to laboratory powder X-ray diffraction (PXRD) data. In this manner, structure prediction is shown to be a powerful tool for structure solution using PXRD data, with the additional advantage that indexing of the PXRD profile is not required at the outset.

Journal

Acta Crystallographica Section B: Structural ScienceInternational Union of Crystallography

Published: Mar 25, 2002

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