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

ABSTRACT: The crystal structure of dirubidium hydrogen citrate, 2Rb+·HC6H5O72-, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The un-ionized carb-oxy-lic acid group forms helical chains of very strong hydrogen bonds (O?O ? 2.42?Å) along the b axis. The hy-droxy group participates in a chain of intra- and inter-molecular hydrogen bonds along the c axis. These hydrogen bonds result in corrugated hydrogen-bonded layers in the bc plane. The Rb+ cations are six-coordinate, and share edges and corners to form layers in the ab plane. The inter-layer contacts are composed of the hydro-phobic methyl-ene groups.

SUBMITTER: Rammohan A

PROVIDER: S-EPMC5209781 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature

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

Rammohan Alagappa A Kaduk James A JA

Acta crystallographica. Section E, Crystallographic communications 20170101 Pt 1

The crystal structure of dirubidium hydrogen citrate, 2Rb+·HC6H5O72-, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The un-ionized carb-oxy-lic acid group forms helical chains of very strong hydrogen bonds (O⋯O ∼ 2.42 Å) along the b axis. The hy-droxy group participates in a chain of intra- and inter-molecular hydrogen bonds along the c axis. These ...[more]

PMID: 28083145

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