Tricaesium citrate monohydrate, Cs3C6H5O7·H2O: crystal structure 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;Department of Chemistry, Northwestern University, Evanston, IL, USA;Illinois Institute of Technology, Department of Chemistry, 3101 S. Dearborn St., Chicago, IL 60616, USA

关键词: CRYSTAL STRUCTURE;    DENSITY FUNCTIONAL THEORY;    CITRATE;    CAESIUM;   

DOI  :  10.1107/S205698901700367X

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

The crystal structure of tricaesium citrate monohydrate, 3Cs+·C6H5O73−·H2O, has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques. This compound is isostructural to the K+ and Rb+ compounds with the same formula. The three independent Cs cations are eight-, eight-, and seven-coordinate, with bond-valence sums of 0.91, 1.22, and 1.12 valence units. The coordination polyhedra link into a three-dimensional framework. The hy­droxy group forms the usual S(5) hydrogen bond with the central carboxyl­ate group, and the water mol­ecule acts as a donor in two strong hydrogen bonds.

【 授权许可】

CC BY