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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...
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/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. |
format | Online Article Text |
id | pubmed-5290572 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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