Crystal structure of trirubidium citrate from laboratory X-ray powder diffraction data and DFT comparison

Acta Crystallographica Section E: Crystallographic Communications. 2017;73(2):250-253 DOI 10.1107/S2056989017001086


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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)

James A. Kaduk (Illinois Institute of Technology, Chicago IL, USA)


Blind peer review

Editorial Board

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Time From Submission to Publication: 3 weeks


Abstract | Full Text

The crystal structure of trirubidium citrate, 3Rb+·C6H5O73−, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The two independent Rb+ cations are seven- and eight-coordinate, with bond-valence sums of 0.99 and 0.92 valence units. The coordination polyhedra share edges and corners to form a three-dimensional framework. The only hydrogen bond is an intramolecular one between the hydroxy group and the central carboxylate, with graph set S(5). The hydrophobic methylene groups lie in pockets in the framework.