Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison
The crystal structure of pentasodium hydrogen dicitrate, Na5H(C6H5O7)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...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2017-02-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989017001256 |
| _version_ | 1828883516972072960 |
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| author | Alagappa Rammohan James A. Kaduk |
| author_facet | Alagappa Rammohan James A. Kaduk |
| author_sort | Alagappa Rammohan |
| collection | DOAJ |
| description | The crystal structure of pentasodium hydrogen dicitrate, Na5H(C6H5O7)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 NaO6 octahedra on both sides of these layers. |
| first_indexed | 2024-12-13T10:49:53Z |
| format | Article |
| id | doaj.art-a3c2c9a66a8741d5bcdfc70d93b566a9 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-12-13T10:49:53Z |
| publishDate | 2017-02-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-a3c2c9a66a8741d5bcdfc70d93b566a92022-12-21T23:49:54ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902017-02-0173228629010.1107/S2056989017001256vn2125Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparisonAlagappa Rammohan0James A. Kaduk1Atlantic International University, Honolulu HI, USAIllinois Institute of Technology, Chicago IL, USAThe crystal structure of pentasodium hydrogen dicitrate, Na5H(C6H5O7)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 NaO6 octahedra on both sides of these layers.http://scripts.iucr.org/cgi-bin/paper?S2056989017001256powder diffractioncrystal structuredensity functional theorycitratesodium |
| spellingShingle | Alagappa Rammohan James A. Kaduk Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison Acta Crystallographica Section E: Crystallographic Communications powder diffraction crystal structure density functional theory citrate sodium |
| 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 | powder diffraction crystal structure density functional theory citrate sodium |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989017001256 |
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