Ab initio solution of a complex crystal structure from powder-diffraction data using simulated-annealing method and a high degree of molecular flexibility

Yuri Georgievich Andreev, Graham Stewart MacGlashan, Peter George Bruce

Research output: Contribution to journalArticlepeer-review

114 Citations (Scopus)

Abstract

The previously unknown crystal structure of the polymer/salt complex poly(ethylene oxide):NaSO3CF3 was solved from a powder-diffraction pattern collected on a laboratory x-ray diffractometer. The solution was performed starting from a random arrangement of:constituent molecular fragments in the unit cell using a full-profile-fitting technique and a simulated-annealing method for finding the global minimum of the figure of-merit function. Unlike the only other structure solution using this approach, the procedure was successful only when the highest degree of flexibility was applied to stereochemically constrained species.

Original languageEnglish
Pages (from-to)12011-12017
Number of pages7
JournalPhysical Review. B, Condensed matter
Volume55
Issue number18
DOIs
Publication statusPublished - 1 May 1997

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