Crystal structure of trirubidium citrate monohydrate from laboratory X-ray powder diffraction data and DFT comparison

Acta Crystallographica Section E: Crystallographic Communications

Rammohan, A.¹  Kaduk, J.A.² 

[1] Atlantic International University, Honolulu, HI, USA;Illinois Institute of Technology, Chicago, IL, USA

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

DOI  :  10.1107/S2056989017000743

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

The crystal structure of the title compound, 3Rb+·C6H5O73−·H2O, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The hy­droxy group participates in an intra­molecular hydrogen bond to the deprotonated central carboxyl­ate group with graph-set motif S(5). The water mol­ecule acts as a hydrogen-bond donor to both terminal and central carboxyl­ate O atoms. The three independent rubidium cations are seven-, six- and six-coordinate, with bond-valence sums of 0.84, 1.02, and 0.95, respectively. In the extended structure, their polyhedra share edges and corners to form a three-dimensional network. The hydro­phobic methyl­ene groups occupy channels along the b axis.

【 授权许可】

CC BY