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dc.contributor.authorGlasser, Leslie
dc.date.accessioned2020-09-03T06:12:16Z
dc.date.available2020-09-03T06:12:16Z
dc.date.issued2020
dc.identifier.citationGlasser, 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.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/80909
dc.identifier.doi10.1107/S2052520620008719
dc.description.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.

dc.languageeng
dc.subjectanhydrate
dc.subjectcrystal engineering
dc.subjecthydrate
dc.subjectthermodynamics
dc.subjectvolume
dc.titleThe effective volumes of waters of crystallization: general organic solids
dc.typeJournal Article
dcterms.source.volume76
dcterms.source.numberPt 4
dcterms.source.startPage650
dcterms.source.endPage653
dcterms.source.titleActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
dc.date.updated2020-09-03T06:12:13Z
curtin.note

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.

curtin.departmentSchool of Molecular and Life Sciences (MLS)
curtin.accessStatusOpen access
curtin.facultyFaculty of Science and Engineering
curtin.contributor.orcidGlasser, Leslie [0000-0002-8883-0564]
curtin.contributor.researcheridGlasser, Leslie [F-3266-2011]
dcterms.source.eissn2052-5206
curtin.contributor.scopusauthoridGlasser, Leslie [7005562553]


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