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

ABSTRACT: The crystal structure of the title compound, 3Rb⁺·C₆H₅O₇^3-·H₂O, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The hy-droxy group participates in an intra-molecular hydrogen bond to the deprotonated central carboxyl-ate group with graph-set motif S(5). The water mol-ecule acts as a hydrogen-bond donor to both terminal and central carboxyl-ate 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 hydro-phobic methyl-ene groups occupy channels along the b axis.

SUBMITTER: Rammohan A

PROVIDER: S-EPMC5290571 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature

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

Rammohan Alagappa A Kaduk James A JA

Acta crystallographica. Section E, Crystallographic communications 20170120 Pt 2

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 hy-droxy group participates in an intra-molecular hydrogen bond to the deprotonated central carboxyl-ate group with graph-set motif S(5). The water mol-ecule acts as a hydrogen-bond donor to both terminal and central carboxyl-ate O ...[more]

PMID: 28217348

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

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