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Toward the Understanding of Modulation in Molecular Materials: Barluenga’s Reagent and its Analogues.

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    Toward the Understanding of Modulation in Molecular Materials: Barluenga’s Reagent and its Analogues.
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    Chemical Crystallography, Department of Chemistry, University of Oxford, OX1 3TA Oxford, U.K.
    *E-mail: [email protected]. Phone: +44 (0)1865 85023. Fax: +44 (0)1865 285021.
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    Crystal Growth & Design

    Cite this: Cryst. Growth Des. 2014, 14, 12, 6294–6301
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    https://doi.org/10.1021/cg500983s
    Published October 30, 2014
    Copyright © 2014 American Chemical Society
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    Abstract

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    Investigations into the phase transition of Barluenga’s reagent revealed a transient incommensurately modulated phase; the structures are presented herein. To understand the origin of the modulated phase and the chemistry that can affect it, analogues of Barluenga’s reagent were synthesized and studied. In this context, the halogen and anion can easily be exchanged. Studying different analogues led to the development of the Ratchet Model to describe the behavior in the solid state leading to a better understanding of modulation in this class of molecular crystal structure.

    Copyright © 2014 American Chemical Society

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    Supporting Information

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    Crystallographic data have been deposited with the Cambridge Crystallographic Data Centre (CCDC 1030913–1030929) and copies of these data can be obtained free of charge via www.ccdc.cam.ac.uk/data_request/cif. Also present are reconstructed precession images of IPy2ClO4 at 250 and 30 K and at 300, 290, 280, 270, 250, and 100 K; list of unit cells for all studied compounds; illustration of occupancy functions for IPy2BF4 and IPy2ClO4; 2D Fourier maps of selected atoms in IPy2BF4 and IPy2ClO4 along the forth dimension; characterization data for all new compounds including structural data in CIF format; and for the two incommensurately modulated structures IPy2BF4 and IPy2ClO4, a (3 + 1)D CIF and an approximation as a 10-fold superstructure along the b-axis for drawings in CIF format. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Crystal Growth & Design

    Cite this: Cryst. Growth Des. 2014, 14, 12, 6294–6301
    Click to copy citationCitation copied!
    https://doi.org/10.1021/cg500983s
    Published October 30, 2014
    Copyright © 2014 American Chemical Society
    Request reuse permissions

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