Advantages of a redefinition of variable-space in direct-space structure solution from powder X-ray diffraction data

ChemPhysChem

Volumn 8, Issue 5, 2007, Pages 650-653

  Zhou, Zhongfu ^a   Siegler, Veronique ^a   Cheung, Eugene Y ^a   Habershon, Scott ^a,b   Harris, Kenneth D M ^a   Johnston, Roy L ^b  

^a CARDIFF UNIVERSITY   (United Kingdom)

^b UNIVERSITY OF BIRMINGHAM   (United Kingdom)

Author keywords

Genetic algorithm; Global optimization; Molecular solids; Powder X ray diffraction; Structure elucidation

Indexed keywords

GENETIC ALGORITHMS; GLOBAL OPTIMIZATION; MOLECULES; X RAY DIFFRACTION;

CHEMICAL EQUATIONS; DIRECT SPACE STRUCTURE SOLUTION; FLEXIBLE MOLECULES; MOLECULAR SOLID; POWDER DIFFRACTION; POWDER X RAY DIFFRACTION; STRUCTURE ELUCIDATION; STRUCTURE SOLUTIONS;

CRYSTAL STRUCTURE;

EID: 34247342767     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200600726     Document Type: Article

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41. Occasionally, it is found to be advantageous to make small adjustments to the molecular geometry obtained in the GA calculation before commencing the Rietveld refinement.
42. For example, in the case of 1, calculations using five rigid fragments (30 variables, zero torsion angles) exhibit a very low success rate.