Determining the Crystal Structures of Organic Solids using X-Ray Powder Diffraction Together with Molecular and Solid State Modeling Techniques

R. B. Hammond Centre for Molecular and Interface Engineering, Department of Mechanical and Chemical Engineering, Heriot-Watt University, Edinburgh, EH14 4AS, U.K.

M. J. Jones Centre for Molecular and Interface Engineering, Department of Mechanical and Chemical Engineering, Heriot-Watt University, Edinburgh, EH14 4AS, U.K.

S. A. Murphy Centre for Molecular and Interface Engineering, Department of Mechanical and Chemical Engineering, Heriot-Watt University, Edinburgh, EH14 4AS, U.K.

K. J. Roberts Centre for Molecular and Interface Engineering, Department of Mechanical and Chemical Engineering, Heriot-Watt University, Edinburgh, EH14 4AS, U.K.

E. D. L. Smith Centre for Molecular and Interface Engineering, Department of Mechanical and Chemical Engineering, Heriot-Watt University, Edinburgh, EH14 4AS, U.K.

H. Klapper Mineralogisch-Petrologisches Institut, Universität Bonn, Poppelsdorfer Schloß, 53115, Bonn, Germany

H. Kutzke Mineralogisch-Petrologisches Institut, Universität Bonn, Poppelsdorfer Schloß, 53115, Bonn, Germany

R. Docherty Pfizer Central Research, Sandwich, Kent, CT13 9NJ, U.K.

J. Cherryman Avecia, Hexagon Tower, Blackley, Manchester, M9 3DA, U.K.

R. J. Roberts Astra-Zeneca, Alderley Park, Macclesfield, SK10 2NA, U.K.

P. G. Fagan Quintiles Scotland Ltd., Research Avenue South, Heriot-Watt University, Research Park Riccarton, Edinburgh, EH14 4AP, U.K.

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Abstract

An overview of recent work directed to the crystallographic structure solution of organic solids using a combination of X-ray powder diffraction and a grid-based direct space search for trial structures is presented. A number of study cases illustrate the application and potential of this approach. Additionally, the inherent limitations of powder diffraction as an isolated tool for structure determination are discussed together with an outline of ways to address these limitations in the future.

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Determining the Crystal Structures of Organic Solids using X-Ray Powder Diffraction Together with Molecular and Solid State Modeling Techniques

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Determining the Crystal Structures of Organic Solids using X-Ray Powder Diffraction Together with Molecular and Solid State Modeling Techniques

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