Crystal structure of penta­sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison

The crystal structure of penta­sodium hydrogen dicitrate, Na(5)H(C(6)H(5)O(7))(2), has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Each of the two independent citrate anions is joined into a dimer by very strong centrosy...

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Autores principales: Rammohan, Alagappa, Kaduk, James A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5290583/
https://www.ncbi.nlm.nih.gov/pubmed/28217360
http://dx.doi.org/10.1107/S2056989017001256
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author Rammohan, Alagappa
Kaduk, James A.
author_facet Rammohan, Alagappa
Kaduk, James A.
author_sort Rammohan, Alagappa
collection PubMed
description The crystal structure of penta­sodium hydrogen dicitrate, Na(5)H(C(6)H(5)O(7))(2), has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Each of the two independent citrate anions is joined into a dimer by very strong centrosymmetric O—H⋯O hydrogen bonds, with O⋯O distances of 2.419 and 2.409 Å. Four octa­hedrally coordinated Na(+) ions share edges to form open layers parallel to the ab plane. A fifth Na(+) ion in trigonal–bipyramidal coordination shares faces with NaO(6) octahedra on both sides of these layers.
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spelling pubmed-52905832017-02-17 Crystal structure of penta­sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison Rammohan, Alagappa Kaduk, James A. Acta Crystallogr E Crystallogr Commun Research Communications The crystal structure of penta­sodium hydrogen dicitrate, Na(5)H(C(6)H(5)O(7))(2), has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Each of the two independent citrate anions is joined into a dimer by very strong centrosymmetric O—H⋯O hydrogen bonds, with O⋯O distances of 2.419 and 2.409 Å. Four octa­hedrally coordinated Na(+) ions share edges to form open layers parallel to the ab plane. A fifth Na(+) ion in trigonal–bipyramidal coordination shares faces with NaO(6) octahedra on both sides of these layers. International Union of Crystallography 2017-01-27 /pmc/articles/PMC5290583/ /pubmed/28217360 http://dx.doi.org/10.1107/S2056989017001256 Text en © Rammohan and Kaduk 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
Kaduk, James A.
Crystal structure of penta­sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison
title Crystal structure of penta­sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison
title_full Crystal structure of penta­sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison
title_fullStr Crystal structure of penta­sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison
title_full_unstemmed Crystal structure of penta­sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison
title_short Crystal structure of penta­sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison
title_sort crystal structure of penta­sodium hydrogen dicitrate from synchrotron x-ray powder diffraction data and dft comparison
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5290583/
https://www.ncbi.nlm.nih.gov/pubmed/28217360
http://dx.doi.org/10.1107/S2056989017001256
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