Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison

Acta Crystallographica Section E: Crystallographic Communications. 2017;73(2):231-234 DOI 10.1107/S2056989017000792

 

Journal Homepage

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

 

AUTHORS

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)

EDITORIAL INFORMATION

Blind peer review

Editorial Board

Instructions for authors

Time From Submission to Publication: 3 weeks

 

Abstract | Full Text

The crystal structure of dicesium hydrogen citrate, 2Cs+·C6H6O72−, has been solved using laboratory X-ray single-crystal diffraction data, refined using laboratory powder X-ray data, and optimized using density functional techniques. The Cs+ cation is nine-coordinate, with a bond-valence sum of 0.92 valence units. The CsO9 coordination polyhedra share edges and corners to form a three-dimensional framework. The citrate anion is located on a mirror plane. Its central hydroxy/carboxylate O—H...O hydrogen bond is short, and (unusually) intermolecular. The centrosymmetric end-end carboxylate hydrogen bond is exceptionally short (O...O = 2.416 Å) and strong. These hydrogen bonds contribute 16.5 and 21.7 kcal mol−1, respectively, to the crystal energy. The hydrophobic methylene groups occupy pockets in the framework.