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Tricaesium citrate monohydrate, Cs3C6H5O7·H2O: crystal structure and DFT comparison

Acta Crystallographica Section E: Crystallographic Communications. 2017;73(4):520-523 DOI 10.1107/S205698901700367X


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Journal Title: Acta Crystallographica Section E: Crystallographic Communications

ISSN: 2056-9890 (Online)

Publisher: International Union of Crystallography

LCC Subject Category: Science: Chemistry

Country of publisher: United Kingdom

Language of fulltext: English

Full-text formats available: PDF, HTML



Alagappa Rammohan (Atlantic International University, Honolulu, HI, USA)

Amy A. Sarjeant (Department of Chemistry, Northwestern University, Evanston, IL, USA)

James A. Kaduk (Illinois Institute of Technology, Department of Chemistry, 3101 S. Dearborn St., Chicago, IL 60616, USA)


Blind peer review

Editorial Board

Instructions for authors

Time From Submission to Publication: 3 weeks


Abstract | Full Text

The crystal structure of tricaesium citrate monohydrate, 3Cs+·C6H5O73−·H2O, has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques. This compound is isostructural to the K+ and Rb+ compounds with the same formula. The three independent Cs cations are eight-, eight-, and seven-coordinate, with bond-valence sums of 0.91, 1.22, and 1.12 valence units. The coordination polyhedra link into a three-dimensional framework. The hydroxy group forms the usual S(5) hydrogen bond with the central carboxylate group, and the water molecule acts as a donor in two strong hydrogen bonds.