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

Rammohan, A.¹  Sarjeant, A.A.²  Kaduk, J.A.³ 

[1]Atlantic International University, Honolulu HI , USA

[2]Department of Chemistry, Northwestern University, Evanston IL , USA

[3]Illinois Institute of Technology, Department of Chemistry, 3101 S. Dearborn St., Chicago IL 60616, USA

关键词: CRYSTAL STRUCTURE;    POWDER DIFFRACTION;    DENSITY FUNCTIONAL THEORY;    CITRATE;    CESIUM;   

DOI  :  10.1107/S2056989017000792

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

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.

【 授权许可】

CC BY