Crystal structures of two magnesium citrates from powder diffraction data
The crystal structures of magnesium hydrogen citrate dihydrate, Mg(HC6H5O7)(H2O)2, (I), and bis(dihydrogen citrato)magnesium, Mg(H2C6H5O7)2, (II), have been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. In (I), the citrate anio...
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doaj-6d455c954a7049bb9500ecb0e558d4d82020-11-25T03:59:36ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902020-10-0176101611161610.1107/S2056989020011913hb7927Crystal structures of two magnesium citrates from powder diffraction dataJames A. Kaduk0Department of Physics, North Central College, 131 S. Loomis, St., Naperville IL, 60540, USAThe crystal structures of magnesium hydrogen citrate dihydrate, Mg(HC6H5O7)(H2O)2, (I), and bis(dihydrogen citrato)magnesium, Mg(H2C6H5O7)2, (II), have been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. In (I), the citrate anion occurs in the trans, trans-conformation, and triply chelates to the Mg cation. In (II), the citrate anion is trans, gauche, and doubly chelates to the Mg cation. In both compounds the Mg cation coordination polyhedron is an octahedron. In (I), the MgO6 coordination polyhedra are isolated, while in (II), they share edges to form chains. Strong O—H...O hydrogen bonds are prominent in the two structures, as well as in the previously reported magnesium citrate decahydrate.http://scripts.iucr.org/cgi-bin/paper?S2056989020011913powder diffractioncitrate ionmagnesiumdensity functional theoryrietveld refinement |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
James A. Kaduk |
spellingShingle |
James A. Kaduk Crystal structures of two magnesium citrates from powder diffraction data Acta Crystallographica Section E: Crystallographic Communications powder diffraction citrate ion magnesium density functional theory rietveld refinement |
author_facet |
James A. Kaduk |
author_sort |
James A. Kaduk |
title |
Crystal structures of two magnesium citrates from powder diffraction data |
title_short |
Crystal structures of two magnesium citrates from powder diffraction data |
title_full |
Crystal structures of two magnesium citrates from powder diffraction data |
title_fullStr |
Crystal structures of two magnesium citrates from powder diffraction data |
title_full_unstemmed |
Crystal structures of two magnesium citrates from powder diffraction data |
title_sort |
crystal structures of two magnesium citrates from powder diffraction data |
publisher |
International Union of Crystallography |
series |
Acta Crystallographica Section E: Crystallographic Communications |
issn |
2056-9890 |
publishDate |
2020-10-01 |
description |
The crystal structures of magnesium hydrogen citrate dihydrate, Mg(HC6H5O7)(H2O)2, (I), and bis(dihydrogen citrato)magnesium, Mg(H2C6H5O7)2, (II), have been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. In (I), the citrate anion occurs in the trans, trans-conformation, and triply chelates to the Mg cation. In (II), the citrate anion is trans, gauche, and doubly chelates to the Mg cation. In both compounds the Mg cation coordination polyhedron is an octahedron. In (I), the MgO6 coordination polyhedra are isolated, while in (II), they share edges to form chains. Strong O—H...O hydrogen bonds are prominent in the two structures, as well as in the previously reported magnesium citrate decahydrate. |
topic |
powder diffraction citrate ion magnesium density functional theory rietveld refinement |
url |
http://scripts.iucr.org/cgi-bin/paper?S2056989020011913 |
work_keys_str_mv |
AT jamesakaduk crystalstructuresoftwomagnesiumcitratesfrompowderdiffractiondata |
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1724453931021500416 |