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Structure Solution – An Overview

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Uniting Electron Crystallography and Powder Diffraction

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Abstract

The structure solution process consists of a series of steps, each requiring decisions and each depending upon the previous ones having been performed correctly. The preliminary steps involve selecting the best sample, choosing the most appropriate radiation, collecting the data, indexing the pattern, determining the most probable space group(s), and estimating the profile parameters. If extracted intensities are to be used for structure solution, something must be done about the overlapping reflections. They can be equipartitioned, or, if necessary, more sophisticated approaches can be applied to improve the partitioning. At this point, the structure solution algorithm most appropriate for the material and the data must be chosen and applied. Finally, the (partial) structural model has to be completed and refined. The art of structure determination from powder diffraction data lies in finding a viable path through the maze of possibilities.

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Author information

Authors and Affiliations

  1. Laboratory of Crystallography, ETH Zurich, CH-8093, Zurich, Switzerland

    Lynne B. McCusker & Christian Baerlocher

Authors
  1. Lynne B. McCusker
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  2. Christian Baerlocher
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Corresponding author

Correspondence to Lynne B. McCusker .

Editor information

Editors and Affiliations

  1. , Institute of Physical Chemistry, Johannes Gutenberg University, Welderweg 11, Mainz, 55128, Germany

    Ute Kolb

  2. , School of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AP, United Kingdom

    Kenneth Shankland

  3. , Department of Materials Engineering, Ben-Gurion University of the Negev, Marcus Family Campus, Beer-Sheva, 84105, Israel

    Louisa Meshi

  4. Inst. Crystallography, Russian Academy of Sciences, Leninskii prospect 59, Moscow, 119333, Russia

    Anatoly Avilov

  5. , Isis Facility, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, OX11 0QX, United Kingdom

    William I.F David

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McCusker, L.B., Baerlocher, C. (2012). Structure Solution – An Overview. In: Kolb, U., Shankland, K., Meshi, L., Avilov, A., David, W. (eds) Uniting Electron Crystallography and Powder Diffraction. NATO Science for Peace and Security Series B: Physics and Biophysics. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-5580-2_3

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