A simulated annealing approach for crystal structure solution from powder diffraction data

GE Engel; S Wilke; Kenneth Harris; Benson Kariuki; Shinbyoung Ahn; FJJ Leusen; MA Neumann

doi:10.1080/10587250108023714

A simulated annealing approach for crystal structure solution from powder diffraction data

GE Engel, S Wilke, Kenneth Harris, Benson Kariuki, Shinbyoung Ahn, FJJ Leusen, MA Neumann

Chemistry

Research output: Contribution to journal › Article

4 Citations (Scopus)

Abstract

We discuss fundamentals and applications of the program "Powder Solve" that has been developed to solve crystal structures directly from powder diffraction data. The program uses a combination of simulated annealing and rigid-body Rietveld refinement techniques to find the trial structure giving maximal agreement between calculated and experimental powder diffraction data (assessed using the profile R-factor R-wp). Two examples are highlighted to demonstrate the application of Powder Solve for molecular crystals defined by up to 18 variable degrees of freedom.

Original language	English
Pages (from-to)	355-364
Number of pages	10
Journal	Molecular Crystals and Liquid Crystals
Volume	356
Issue number	1
DOIs	https://doi.org/10.1080/10587250108023714
Publication status	Published - 1 Feb 2001

Keywords

simulated annealing
molecular crystals
powder diffraction
crystal structure solution

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AU - Kariuki, Benson

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AU - Leusen, FJJ

AU - Neumann, MA

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AB - We discuss fundamentals and applications of the program "Powder Solve" that has been developed to solve crystal structures directly from powder diffraction data. The program uses a combination of simulated annealing and rigid-body Rietveld refinement techniques to find the trial structure giving maximal agreement between calculated and experimental powder diffraction data (assessed using the profile R-factor R-wp). Two examples are highlighted to demonstrate the application of Powder Solve for molecular crystals defined by up to 18 variable degrees of freedom.

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A simulated annealing approach for crystal structure solution from powder diffraction data

Abstract

Keywords

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