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Structure determination from powder data: Mogul and CASTEP

Florence, A.J. and Bardin, J. and Johnston, Blair and Shankland, N. and Shankland, K. (2009) Structure determination from powder data: Mogul and CASTEP. Zeitschrift fur Kristallografie, 30. pp. 215-220. ISSN 0044-2968

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Abstract

When solving the crystal structure of complex molecules from powder data, accurately locating the global minimum can be challenging, particularly where the number of internal degrees of freedom is large. The program Mogul provides a convenient means to access typical torsion angle ranges for fragments related to the molecule of interest. The impact that the application of modal torsion angle constraints has on the structure determination process of two structure solution attempts using DASH is presented. Once solved, accurate refinement of a molecular structure against powder data can also present challenges. Geometry optimisation using density functional theory in CASTEP is shown to be an effective means to locate hydrogen atom positions reliably and return a more accurate description of molecular conformation and intermolecular interactions than global optimisation and Rietveld refinement alone.