Evolving Opportunities in Structure Solution from Powder Diffraction Data-Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles.

Autor: Kariuki BM; School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT (UK), Fax: (+44) 121-414-7473., Calcagno P; School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT (UK), Fax: (+44) 121-414-7473., Harris KDM; School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT (UK), Fax: (+44) 121-414-7473., Philp D; School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT (UK), Fax: (+44) 121-414-7473., Johnston RL; School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT (UK), Fax: (+44) 121-414-7473.
Jazyk: angličtina
Zdroj: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 1999 Mar 15; Vol. 38 (6), pp. 831-835.
DOI: 10.1002/(SICI)1521-3773(19990315)38:6<831::AID-ANIE831>3.0.CO;2-6
Abstrakt: The genetic algorithm approach, in which a population of trial structures is allowed to evolve subject to well-defined procedures for mating, mutation, and natural selection, was employed to solve the complex molecular crystal structure of Ph 2 P(O)(CH 2 ) 7 P(O)Ph 2 directly from powder diffraction data. The structure solution reveals an interesting (perhaps unexpected) molecular conformation (see picture), which emphasizes the importance of allowing complete conformational flexibility of the molecule in the structure solution calculation.
(© 1999 WILEY-VCH Verlag GmbH, Weinheim, Fed. Rep. of Germany.)
Databáze: MEDLINE
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