Scientific article
English

Direct space methods of structure determination from powder diffraction: principles, guidelines and perspectives

Published inZeitschrift für Kristallographie, vol. 222, no. 3-4, p. 105-113
Publication date2007
Abstract

In the last twenty five years structure determination from powder diffraction has evolved from a complex, time-consuming method to one easily usable. While the use of direct methods is restricted to samples well crystallized (sharp peaks, high resolution diffraction), structure solution using global optimization in direct space have become extremely popular, using either publicly or commercially available software. In this article we present a short history of direct space methods of structure determination from powder diffraction, and a list of available software. We then give an overview of frequent issues when solving structures in direct space, as well as how algorithms are currently evolving to solve more complex structures.

Keywords
  • Powder diffraction
  • Crystal structure solution
  • Direct space methods
Research groups
Citation (ISO format)
CERNY, Radovan, FAVRE-NICOLIN, Vincent. Direct space methods of structure determination from powder diffraction: principles, guidelines and perspectives. In: Zeitschrift für Kristallographie, 2007, vol. 222, n° 3-4, p. 105–113. doi: 10.1524/zkri.2007.222.3-4.105
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Article (Published version)
accessLevelRestricted
Identifiers
Journal ISSN0044-2968
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