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Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison

The crystal structure of dicesium hydrogen citrate, 2Cs(+)·C(6)H(6)O(7) (2−), has been solved using laboratory X-ray single-crystal diffraction data, refined using laboratory powder X-ray data, and optimized using density functional techniques. The Cs(+) cation is nine-coordinate, with a bond-valenc...

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Autores principales: Rammohan, Alagappa, Sarjeant, Amy A., Kaduk, James A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5290572/
https://www.ncbi.nlm.nih.gov/pubmed/28217349
http://dx.doi.org/10.1107/S2056989017000792
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author Rammohan, Alagappa
Sarjeant, Amy A.
Kaduk, James A.
author_facet Rammohan, Alagappa
Sarjeant, Amy A.
Kaduk, James A.
author_sort Rammohan, Alagappa
collection PubMed
description The crystal structure of dicesium hydrogen citrate, 2Cs(+)·C(6)H(6)O(7) (2−), has been solved using laboratory X-ray single-crystal diffraction data, refined using laboratory powder X-ray data, and optimized using density functional techniques. The Cs(+) cation is nine-coordinate, with a bond-valence sum of 0.92 valence units. The CsO(9) coordination polyhedra share edges and corners to form a three-dimensional framework. The citrate anion is located on a mirror plane. Its central hy­droxy/carboxyl­ate O—H⋯O hydrogen bond is short, and (unusually) inter­molecular. The centrosymmetric end-end carboxyl­ate hydrogen bond is exceptionally short (O⋯O = 2.416 Å) and strong. These hydrogen bonds contribute 16.5 and 21.7 kcal mol(−1), respectively, to the crystal energy. The hydro­phobic methyl­ene groups occupy pockets in the framework.
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spelling pubmed-52905722017-02-17 Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison Rammohan, Alagappa Sarjeant, Amy A. Kaduk, James A. Acta Crystallogr E Crystallogr Commun Research Communications The crystal structure of dicesium hydrogen citrate, 2Cs(+)·C(6)H(6)O(7) (2−), has been solved using laboratory X-ray single-crystal diffraction data, refined using laboratory powder X-ray data, and optimized using density functional techniques. The Cs(+) cation is nine-coordinate, with a bond-valence sum of 0.92 valence units. The CsO(9) coordination polyhedra share edges and corners to form a three-dimensional framework. The citrate anion is located on a mirror plane. Its central hy­droxy/carboxyl­ate O—H⋯O hydrogen bond is short, and (unusually) inter­molecular. The centrosymmetric end-end carboxyl­ate hydrogen bond is exceptionally short (O⋯O = 2.416 Å) and strong. These hydrogen bonds contribute 16.5 and 21.7 kcal mol(−1), respectively, to the crystal energy. The hydro­phobic methyl­ene groups occupy pockets in the framework. International Union of Crystallography 2017-01-20 /pmc/articles/PMC5290572/ /pubmed/28217349 http://dx.doi.org/10.1107/S2056989017000792 Text en © Rammohan et al. 2017 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Rammohan, Alagappa
Sarjeant, Amy A.
Kaduk, James A.
Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison
title Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison
title_full Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison
title_fullStr Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison
title_full_unstemmed Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison
title_short Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison
title_sort crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder x-ray diffraction data and dft comparison
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5290572/
https://www.ncbi.nlm.nih.gov/pubmed/28217349
http://dx.doi.org/10.1107/S2056989017000792
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