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    The effective volumes of waters of crystallization: general organic solids

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    Access Status
    Open access
    Authors
    Glasser, Leslie
    Date
    2020
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Glasser, L. 2020. The effective volumes of waters of crystallization: general organic solids. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 76 (Pt 4): pp. 650-653.
    Source Title
    Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
    DOI
    10.1107/S2052520620008719
    Faculty
    Faculty of Science and Engineering
    School
    School of Molecular and Life Sciences (MLS)
    Remarks

    This article has been accepted for publication in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, following peer review, and the Version of Record can be accessed online at https://doi.org/10.1107/S2052520620008719.

    URI
    http://hdl.handle.net/20.500.11937/80909
    Collection
    • Curtin Research Publications
    Abstract

    Using a list of compatible hydrate/anhydrate pairs prepared by van de Streek and Motherwell [CrystEngComm (2007), 9, 55-64], we have examined the effective volume per water of crystallization for 179 pairs of organic solids using current data from the Cambridge Crystallographic Structural Database (CSD). The effective volume is the difference per water molecule between the asymmetric unit volumes of the hydrate and parent anhydrate, and has the mean value 24 Å3. The conformational changes in the reference molecule between the hydrate and its anhydrate are shown in two figures: one for a relatively rigid standard organic molecule and (in the supplementary file) one for a more flexible linear molecule. Using data from Nyman and Day [Phys. Chem. Chem. Phys. (2016), 18, 31132-31143], we have also established a generic volumetric coefficient of thermal expansion of organic solids with a value of 147 ± 56 × 10-6 K-1. There is a significant number of outliers to the data, negative, near zero, and large and positive. Some explanation for the existence of these outliers is attempted.

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