Dataset Information

Tricaesium citrate monohydrate, Cs₃C₆H₅O₇·H₂O: crystal structure and DFT comparison.

ABSTRACT: The crystal structure of tricaesium citrate monohydrate, 3Cs⁺·C₆H₅O₇^3-·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 hy-droxy group forms the usual S(5) hydrogen bond with the central carboxyl-ate group, and the water mol-ecule acts as a donor in two strong hydrogen bonds.

SUBMITTER: Rammohan A

PROVIDER: S-EPMC5382612 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature

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Publications

Tricaesium citrate monohydrate, Cs3C6H5O7·H2O: crystal structure and DFT comparison.

Rammohan Alagappa A Sarjeant Amy A AA Kaduk James A JA

Acta crystallographica. Section E, Crystallographic communications 20170314 Pt 4

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. ...[more]

PMID: 28435711

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Project description:The crystal structure of sodium rubidium hydrogen citrate, NaRbHC6H5O7 or [NaRb(C6H6O7)] n , has been solved and refined using laboratory powder X-ray diffraction data, and optimized using density functional techniques. This compound is isostructural to NaKHC6H5O7. The Na atom is six-coordinate, with a bond-valence sum of 1.16. The Rb atom is eight-coordinate, with a bond-valence sum of 1.17. The distorted [NaO6] octa-hedra share edges to form chains along the a-axis direction. The irregular [RbO8] coordination polyhedra share edges with the [NaO6] octa-hedra on either side of the chain, and share corners with other Rb atoms, resulting in triple chains along the a-axis direction. The most prominent feature of the structure is the chain along [111] of very short, very strong hydrogen bonds; the O?O distances are 2.426 and 2.398?Å. The Mulliken overlap populations in these hydrogen bonds are 0.140 and 0.143 electrons, which correspond to hydrogen-bond energies of about 20.3?kcal?mol-1. The crystal structure of sodium caesium hydrogen citrate, NaCsHC6H5O7 or [NaCs(C6H6O7)] n , has also been solved and refined using laboratory powder X-ray diffraction data, and optimized using density functional techniques. The Na atom is six-coordinate, with a bond-valence sum of 1.15. The Cs atom is eight-coordinate, with a bond-valence sum of 0.97. The distorted trigonal-prismatic [NaO6] coordination polyhedra share edges to form zigzag chains along the b-axis direction. The irregular [CsO8] coordination polyhedra share edges with the [NaO6] polyhedra to form layers parallel to the (101) plane, unlike the isolated chains in NaKHC6H5O7 and NaRbHC6H5O7. A prominent feature of the structure is the chain along [100] of very short, very strong O-H?O hydrogen bonds; the refined O?O distances are 2.398 and 2.159?Å, and the optimized distances are 2.398 and 2.347?Å. The Mulliken overlap populations in these hydrogen bonds are 0.143 and 0.133 electrons, which correspond to hydrogen-bond energies about 20.3?kcal?mol-1.

Dataset Information

Tricaesium citrate monohydrate, Cs₃C₆H₅O₇·H₂O: crystal structure and DFT comparison.

Publications

Tricaesium citrate monohydrate, Cs<sub>3</sub>C<sub>6</sub>H<sub>5</sub>O<sub>7</sub>·H<sub>2</sub>O: crystal structure and DFT comparison.

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