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

ABSTRACT: The crystal structure of dicesium hydrogen citrate, 2Cs⁺·C₆H₆O₇^2-, 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 hy-droxy/carboxyl-ate O-H?O hydrogen bond is short, and (unusually) inter-molecular. The centrosymmetric end-end carboxyl-ate 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 hydro-phobic methyl-ene groups occupy pockets in the framework.

SUBMITTER: Rammohan A

PROVIDER: S-EPMC5290572 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature

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

Rammohan Alagappa A Sarjeant Amy A AA Kaduk James A JA

Acta crystallographica. Section E, Crystallographic communications 20170120 Pt 2

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 ...[more]

PMID: 28217349

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