An NMR-Driven Crystallography Strategy to Overcome the Computability Limit of Powder Structure Determination: A Layered Aluminophosphate Case

Authors

  • Boris Bouchevreau,

    1. Institut Lavoisier de Versailles, UMR CNRS 8180, Université de Versailles Saint Quentin en Yvelines, 45 Avenue des Etats-Unis, 78035 Versailles cedex (France), Fax: (+33) 139254277
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  • Dr. Charlotte Martineau,

    Corresponding author
    1. Institut Lavoisier de Versailles, UMR CNRS 8180, Université de Versailles Saint Quentin en Yvelines, 45 Avenue des Etats-Unis, 78035 Versailles cedex (France), Fax: (+33) 139254277
    • Institut Lavoisier de Versailles, UMR CNRS 8180, Université de Versailles Saint Quentin en Yvelines, 45 Avenue des Etats-Unis, 78035 Versailles cedex (France), Fax: (+33) 139254277
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  • Dr. Caroline Mellot-Draznieks,

    1. Collège de France, 11 place Marcellin Berthelot, Laboratoire de Chimie des Processus Biologiques, FRE 34 88 CNRS, 75005, Paris (France)
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  • Dr. Alain Tuel,

    1. IRCELYON, CNRS UMR 5256, Université Lyon 1, 69626 Villeurbanne (France)
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  • Dr. Matthew R. Suchomel,

    1. Argonne National Laboratory, Advanced Photon Source, Argonne, IL 60439 (USA)
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  • Dr. Julien Trébosc,

    1. Univ. de Lille Nord de France, UCCS USTL, CNRS UMR 8181, 59652 Villeneuve d'Ascq (France)
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  • Prof. Olivier Lafon,

    1. Univ. de Lille Nord de France, UCCS USTL, CNRS UMR 8181, 59652 Villeneuve d'Ascq (France)
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  • Prof. Jean-Paul Amoureux,

    1. Univ. de Lille Nord de France, UCCS USTL, CNRS UMR 8181, 59652 Villeneuve d'Ascq (France)
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  • Dr. Francis Taulelle

    Corresponding author
    1. Institut Lavoisier de Versailles, UMR CNRS 8180, Université de Versailles Saint Quentin en Yvelines, 45 Avenue des Etats-Unis, 78035 Versailles cedex (France), Fax: (+33) 139254277
    • Institut Lavoisier de Versailles, UMR CNRS 8180, Université de Versailles Saint Quentin en Yvelines, 45 Avenue des Etats-Unis, 78035 Versailles cedex (France), Fax: (+33) 139254277
    Search for more papers by this author

Errata

This article is corrected by:

  1. Errata: Corrigendum: An NMR-Driven Crystallography Strategy to Overcome the Computability Limit of Powder Structure Determination: A Layered Aluminophosphate Case Volume 22, Issue 36, 12588, Article first published online: 3 August 2016

Abstract

original image

Just in time: An NMR-driven structure resolution that allows structure determination from the powder diffraction data of a highly complex layered aluminophosphate, and was otherwise not possible despite the high quality of the synchrotron diffraction data, is proposed. This study shows that the strategy is general and allows reduction of the number of free parameters to search for a structure and converge under the limit of the combinatorial explosion of computing time (see figure).

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