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Structure determination from powder data without prior indexing, using a similarity measure based on cross‐correlation functions
Author(s) -
Habermehl Stefan,
Mörschel Philipp,
Eisenbrandt Pierre,
Hammer Sonja M.,
Schmidt Martin U.
Publication year - 2014
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520613033994
Subject(s) - powder diffraction , rietveld refinement , crystal structure , isostructural , materials science , lattice (music) , crystallography , chemistry , physics , acoustics
A method to refine organic crystal structures from powder diffraction data with incorrect lattice parameters has been developed. The method is based on the similarity measure developed by de Gelder et al. [ J. Comput. Chem. (2001), 22 , 273–289], using the cross‐ and auto‐correlation functions of a simulated and an experimental powder pattern. The lattice parameters, molecular position, molecular orientation and selected intramolecular degrees of freedom are optimized until the similarity measure reaches a maximum; subsequently, a Rietveld refinement is carried out. The program FIDEL (FIt with DEviating Lattice parameters) implements this method. The procedure is also suitable for unindexed powder data, powder diagrams of very low quality and powder diagrams of non‐phase‐pure samples. Various applications are shown, including structure determinations from powder data using crystal structure predictions by standard force‐field methods. Other useful applications include the automatic structure determination from powder data starting from the crystal structures of isostructural compounds ( e.g. a solvate, hydrate or chemical derivative), or from crystal data measured at a different temperature or pressure.