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

ABSTRACT: The crystal structure of trirubidium citrate, 3Rb⁺·C₆H₅O₇^3-, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The two independent Rb⁺ cations are seven- and eight-coordinate, with bond-valence sums of 0.99 and 0.92 valence units. The coordination polyhedra share edges and corners to form a three-dimensional framework. The only hydrogen bond is an intra-molecular one between the hy-droxy group and the central carboxyl-ate, with graph set S(5). The hydro-phobic methyl-ene groups lie in pockets in the framework.

SUBMITTER: Rammohan A

PROVIDER: S-EPMC5290576 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature

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

Rammohan Alagappa A Kaduk James A JA

Acta crystallographica. Section E, Crystallographic communications 20170127 Pt 2

The crystal structure of trirubidium citrate, 3Rb+·C6H5O73-, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The two independent Rb+ cations are seven- and eight-coordinate, with bond-valence sums of 0.99 and 0.92 valence units. The coordination polyhedra share edges and corners to form a three-dimensional framework. The only hydrogen bond is an intra-m ...[more]

PMID: 28217353

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