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Structures of disodium hydrogen citrate mono­hydrate, Na(2)HC(6)H(5)O(7)(H(2)O), and di­ammonium sodium citrate, (NH(4))(2)NaC(6)H(5)O(7), from powder diffraction data

The crystal structures of disodium hydrogen citrate monohydrate, Na(2)HC(6)H(5)O(7)(H(2)O), and di­ammonium sodium citrate, (NH(4))(2)NaC(6)H(5)O(7), have been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. In NaHC(6)H(5)O(7)(H(2...

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Autores principales: Hong, Jerry, Bhaskar, Shivang, Golab, Joseph T., Kaduk, James A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7534230/
https://www.ncbi.nlm.nih.gov/pubmed/33117566
http://dx.doi.org/10.1107/S2056989020011895
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author Hong, Jerry
Bhaskar, Shivang
Golab, Joseph T.
Kaduk, James A.
author_facet Hong, Jerry
Bhaskar, Shivang
Golab, Joseph T.
Kaduk, James A.
author_sort Hong, Jerry
collection PubMed
description The crystal structures of disodium hydrogen citrate monohydrate, Na(2)HC(6)H(5)O(7)(H(2)O), and di­ammonium sodium citrate, (NH(4))(2)NaC(6)H(5)O(7), have been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. In NaHC(6)H(5)O(7)(H(2)O), the NaO(6) coordination polyhedra share edges, forming zigzag layers lying parallel to the bc plane. The hydro­phobic methyl­ene groups occupy the inter­layer spaces. The carb­oxy­lic acid group makes a strong charge-assisted hydrogen bond to the central carboxyl­ate group. The hydroxyl group makes an intra­molecular hydrogen bond to an ionized terminal carboxyl­ate oxygen atom. Each hydrogen atom of the water mol­ecule acts as a donor, to a terminal carboxyl­ate and the hydroxyl group. Both the Na substructure and the hydrogen bonding differ from those of the known phase Na(2)HC(6)H(5)O(7)(H(2)O)(1.5). In (NH(4))(2)NaC(6)H(5)O(7), the NaO(6) coordination octa­hedra share corners, making double zigzag chains propagating along the b-axis direction. Each hydrogen atom of the ammonium ions acts as a donor in a discrete N—H⋯O hydrogen bond. The hydroxyl group forms an intra­molecular O—H⋯O hydrogen bond to a terminal carboxyl­ate oxygen atom.
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spelling pubmed-75342302020-10-27 Structures of disodium hydrogen citrate mono­hydrate, Na(2)HC(6)H(5)O(7)(H(2)O), and di­ammonium sodium citrate, (NH(4))(2)NaC(6)H(5)O(7), from powder diffraction data Hong, Jerry Bhaskar, Shivang Golab, Joseph T. Kaduk, James A. Acta Crystallogr E Crystallogr Commun Research Communications The crystal structures of disodium hydrogen citrate monohydrate, Na(2)HC(6)H(5)O(7)(H(2)O), and di­ammonium sodium citrate, (NH(4))(2)NaC(6)H(5)O(7), have been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. In NaHC(6)H(5)O(7)(H(2)O), the NaO(6) coordination polyhedra share edges, forming zigzag layers lying parallel to the bc plane. The hydro­phobic methyl­ene groups occupy the inter­layer spaces. The carb­oxy­lic acid group makes a strong charge-assisted hydrogen bond to the central carboxyl­ate group. The hydroxyl group makes an intra­molecular hydrogen bond to an ionized terminal carboxyl­ate oxygen atom. Each hydrogen atom of the water mol­ecule acts as a donor, to a terminal carboxyl­ate and the hydroxyl group. Both the Na substructure and the hydrogen bonding differ from those of the known phase Na(2)HC(6)H(5)O(7)(H(2)O)(1.5). In (NH(4))(2)NaC(6)H(5)O(7), the NaO(6) coordination octa­hedra share corners, making double zigzag chains propagating along the b-axis direction. Each hydrogen atom of the ammonium ions acts as a donor in a discrete N—H⋯O hydrogen bond. The hydroxyl group forms an intra­molecular O—H⋯O hydrogen bond to a terminal carboxyl­ate oxygen atom. International Union of Crystallography 2020-09-04 /pmc/articles/PMC7534230/ /pubmed/33117566 http://dx.doi.org/10.1107/S2056989020011895 Text en © Hong et al. 2020 http://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.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Hong, Jerry
Bhaskar, Shivang
Golab, Joseph T.
Kaduk, James A.
Structures of disodium hydrogen citrate mono­hydrate, Na(2)HC(6)H(5)O(7)(H(2)O), and di­ammonium sodium citrate, (NH(4))(2)NaC(6)H(5)O(7), from powder diffraction data
title Structures of disodium hydrogen citrate mono­hydrate, Na(2)HC(6)H(5)O(7)(H(2)O), and di­ammonium sodium citrate, (NH(4))(2)NaC(6)H(5)O(7), from powder diffraction data
title_full Structures of disodium hydrogen citrate mono­hydrate, Na(2)HC(6)H(5)O(7)(H(2)O), and di­ammonium sodium citrate, (NH(4))(2)NaC(6)H(5)O(7), from powder diffraction data
title_fullStr Structures of disodium hydrogen citrate mono­hydrate, Na(2)HC(6)H(5)O(7)(H(2)O), and di­ammonium sodium citrate, (NH(4))(2)NaC(6)H(5)O(7), from powder diffraction data
title_full_unstemmed Structures of disodium hydrogen citrate mono­hydrate, Na(2)HC(6)H(5)O(7)(H(2)O), and di­ammonium sodium citrate, (NH(4))(2)NaC(6)H(5)O(7), from powder diffraction data
title_short Structures of disodium hydrogen citrate mono­hydrate, Na(2)HC(6)H(5)O(7)(H(2)O), and di­ammonium sodium citrate, (NH(4))(2)NaC(6)H(5)O(7), from powder diffraction data
title_sort structures of disodium hydrogen citrate mono­hydrate, na(2)hc(6)h(5)o(7)(h(2)o), and di­ammonium sodium citrate, (nh(4))(2)nac(6)h(5)o(7), from powder diffraction data
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7534230/
https://www.ncbi.nlm.nih.gov/pubmed/33117566
http://dx.doi.org/10.1107/S2056989020011895
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