Acta Crystallographica Section E: Crystallographic Communications (Feb 2017)

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

  • Alagappa Rammohan,
  • James A. Kaduk

DOI
https://doi.org/10.1107/S2056989017000135
Journal volume & issue
Vol. 73, no. 2
pp. 133 – 136

Abstract

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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.

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