Tribarium dicitrate penta­hydrate, [Ba(3)(C(6)H(5)O(7))(2)(H(2)O)(4)]·H(2)O

The crystal structure of tribarium dicitrate penta­hydrate, [Ba(3)(C(6)H(5)O(7))(2)(H(2)O)(4)]·H(2)O, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. The BaO(9) and BaO(10) coordination polyhedra share edges and corners...

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Detalles Bibliográficos
Autor principal: Kaduk, James A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8061110/
https://www.ncbi.nlm.nih.gov/pubmed/33953946
http://dx.doi.org/10.1107/S2056989021001407
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author Kaduk, James A.
author_facet Kaduk, James A.
author_sort Kaduk, James A.
collection PubMed
description The crystal structure of tribarium dicitrate penta­hydrate, [Ba(3)(C(6)H(5)O(7))(2)(H(2)O)(4)]·H(2)O, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. The BaO(9) and BaO(10) coordination polyhedra share edges and corners to form a three-dimensional network. All of the active hydrogen atoms act as donors in O—H⋯O hydrogen bonds. Most of the acceptors are carboxyl­ate oxygen atoms, but there are also water⋯water hydrogen bonds. Both of the citrate hydroxyl groups form intra­molecular O—H⋯O hydrogen bonds to terminal carboxyl groups.
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spelling pubmed-80611102021-05-04 Tribarium dicitrate penta­hydrate, [Ba(3)(C(6)H(5)O(7))(2)(H(2)O)(4)]·H(2)O Kaduk, James A. Acta Crystallogr E Crystallogr Commun Research Communications The crystal structure of tribarium dicitrate penta­hydrate, [Ba(3)(C(6)H(5)O(7))(2)(H(2)O)(4)]·H(2)O, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. The BaO(9) and BaO(10) coordination polyhedra share edges and corners to form a three-dimensional network. All of the active hydrogen atoms act as donors in O—H⋯O hydrogen bonds. Most of the acceptors are carboxyl­ate oxygen atoms, but there are also water⋯water hydrogen bonds. Both of the citrate hydroxyl groups form intra­molecular O—H⋯O hydrogen bonds to terminal carboxyl groups. International Union of Crystallography 2021-02-12 /pmc/articles/PMC8061110/ /pubmed/33953946 http://dx.doi.org/10.1107/S2056989021001407 Text en © James A. Kaduk 2021 https://creativecommons.org/licenses/by/4.0/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.
spellingShingle Research Communications
Kaduk, James A.
Tribarium dicitrate penta­hydrate, [Ba(3)(C(6)H(5)O(7))(2)(H(2)O)(4)]·H(2)O
title Tribarium dicitrate penta­hydrate, [Ba(3)(C(6)H(5)O(7))(2)(H(2)O)(4)]·H(2)O
title_full Tribarium dicitrate penta­hydrate, [Ba(3)(C(6)H(5)O(7))(2)(H(2)O)(4)]·H(2)O
title_fullStr Tribarium dicitrate penta­hydrate, [Ba(3)(C(6)H(5)O(7))(2)(H(2)O)(4)]·H(2)O
title_full_unstemmed Tribarium dicitrate penta­hydrate, [Ba(3)(C(6)H(5)O(7))(2)(H(2)O)(4)]·H(2)O
title_short Tribarium dicitrate penta­hydrate, [Ba(3)(C(6)H(5)O(7))(2)(H(2)O)(4)]·H(2)O
title_sort tribarium dicitrate penta­hydrate, [ba(3)(c(6)h(5)o(7))(2)(h(2)o)(4)]·h(2)o
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8061110/
https://www.ncbi.nlm.nih.gov/pubmed/33953946
http://dx.doi.org/10.1107/S2056989021001407
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