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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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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. |
format | Online Article Text |
id | pubmed-7534230 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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