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

Acta Crystallographica Section E: Crystallographic Communications. 2017;73(2):133-136 DOI 10.1107/S2056989017000135

 

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)
James A. Kaduk (Illinois Institute of Technology, Chicago IL, 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 caesium dihydrogen citrate, Cs+·H2C6H5O7−, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The coordination polyhedra of the nine-coordinate Cs+ cations share edges to form chains along the a-axis. These chains are linked by corners along the c-axis. The un-ionized carboxylic acid groups form two different types of hydrogen bonds; one forms a helical chain along the c-axis, and the other is discrete. The hydroxy group participates in both intra- and intermolecular hydrogen bonds.