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

SUBMITTER: Rammohan A 

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

REPOSITORIES: biostudies-literature