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Tricaesium citrate monohydrate, Cs(3)C(6)H(5)O(7)·H(2)O: crystal structure and DFT comparison
The crystal structure of tricaesium citrate monohydrate, 3Cs(+)·C(6)H(5)O(7) (3−)·H(2)O, 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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5382612/ https://www.ncbi.nlm.nih.gov/pubmed/28435711 http://dx.doi.org/10.1107/S205698901700367X |
Sumario: | The crystal structure of tricaesium citrate monohydrate, 3Cs(+)·C(6)H(5)O(7) (3−)·H(2)O, 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 hydroxy group forms the usual S(5) hydrogen bond with the central carboxylate group, and the water molecule acts as a donor in two strong hydrogen bonds. |
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