Multiple-fragment representations of molecular geometry in direct-space structure solution from powder X-ray diffraction data using genetic algorithms

Zhongfu Zhou, Kenneth D. M. Harris*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Citations (SciVal)

Abstract

Structure determination of organic molecular solids from powder X-ray diffraction data is nowadays carried out widely, in particular using the direct-space strategy for structure solution. In our implementation of this approach, structure solution involves the use of a genetic algorithm to explore the powder-profile R-factor hypersurface R(wp)(Gamma) to locate the global minimum, where Gamma represents the set of variables that define trial structures. Conventionally, the set of variables comprises, for each molecule in the asymmetric unit, the position {x,y, z} and orientation {0, phi, psi} of the molecule, and a set of n variable torsion angles {tau(1), tau(2), ..., tau(n)}. An alternative definition of variable-space has been explored recently, based on a multiple-fragment representation of molecular geometry, and has been demonstrated to be Successful in solving the structures of conformationally complex molecules. This paper explores details of the methodology for the definition of multi pie-fragment representations of molecular geometry within the context of the application of the direct-space genetic algorithm technique for structure Solution. (C) 2008 Elsevier B.V. All rights reserved.

Original languageEnglish
Pages (from-to)118-121
Number of pages4
JournalComputational Materials Science
Volume45
Issue number1
Early online date03 Aug 2008
DOIs
Publication statusPublished - Mar 2009
EventE-MRS 2007 Fall Meeting Symposium on Genetic Algorithms in Materials Science and Engineering - Warsaw, Poland
Duration: 16 Sept 200721 Sept 2007

Keywords

  • Powder X-ray diffraction
  • Genetic algorithm
  • Structure solution
  • CRYSTAL-STRUCTURE DETERMINATION
  • OPPORTUNITIES
  • Direct-space strategy

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