Tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]·H2O
The crystal structure of tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]·H2O, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. The BaO9 and BaO10 coordination polyhedra share edges and corners to form a three-dimen...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2021-03-01
|
| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989021001407 |
| _version_ | 1818333172191985664 |
|---|---|
| author | James A. Kaduk |
| author_facet | James A. Kaduk |
| author_sort | James A. Kaduk |
| collection | DOAJ |
| description | The crystal structure of tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]·H2O, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. The BaO9 and BaO10 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. |
| first_indexed | 2024-12-13T13:47:24Z |
| format | Article |
| id | doaj.art-f781054a14254b34b4546e3f58465850 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-12-13T13:47:24Z |
| publishDate | 2021-03-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-f781054a14254b34b4546e3f584658502022-12-21T23:43:21ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902021-03-0177325125410.1107/S2056989021001407hb7964Tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]·H2OJames A. Kaduk0Department of Physics, North Central College, 131 S. Loomis St., Naperville IL 60540 , USAThe crystal structure of tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]·H2O, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. The BaO9 and BaO10 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.http://scripts.iucr.org/cgi-bin/paper?S2056989021001407powder diffractioncitratebariumrietveld refinementdensity functional theory |
| spellingShingle | James A. Kaduk Tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]·H2O Acta Crystallographica Section E: Crystallographic Communications powder diffraction citrate barium rietveld refinement density functional theory |
| title | Tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]·H2O |
| title_full | Tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]·H2O |
| title_fullStr | Tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]·H2O |
| title_full_unstemmed | Tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]·H2O |
| title_short | Tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]·H2O |
| title_sort | tribarium dicitrate pentahydrate ba3 c6h5o7 2 h2o 4 ·h2o |
| topic | powder diffraction citrate barium rietveld refinement density functional theory |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989021001407 |
| work_keys_str_mv | AT jamesakaduk tribariumdicitratepentahydrateba3c6h5o72h2o4h2o |