Recent advances in opportunities for solving molecular crystal structures directly from powder diffraction data: new insights in crystal engineering contexts{
نویسندگان
چکیده
Crystalline solids that can be prepared only as microcrystalline powders are not suitable for structural investigation using single crystal diffraction techniques, and it is necessary instead to carry out structure determination using powder diffraction data. In this paper we highlight recent advances in the opportunities for solving molecular crystal structures directly from powder diffraction data, focusing on a direct-space strategy in which a hypersurface based on the powder profile R-factor Rwp is searched using a Genetic Algorithm. Some recent fundamental developments are described, and the application of the method is illustrated by the structure determination of a range of materials, giving particular focus to the opportunities to exploit these techniques within the context of structural rationalization towards crystal engineering strategies.
منابع مشابه
Structure determination from powder diffraction data.
Advances made over the past decade in structure determination from powder diffraction data are reviewed with particular emphasis on algorithmic developments and the successes and limitations of the technique. While global optimization methods have been successful in the solution of molecular crystal structures, new methods are required to make the solution of inorganic crystal structures more r...
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