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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Wood, I. G.
in Cooperation with on an Cooperation-Score of 37%
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Publications (4/4 displayed)
- 2016X-ray and neutron powder diffraction analyses of Gly·MgSO4·5H2O and Gly·MgSO4·3H2O, and their deuterated counterpartscitations
- 2012Quantitative characterization of plastic deformation of single diamond crystalscitations
- 2004Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600K determined by time-of-flight neutron powder diffraction
- 2002Thermal expansion and atomic displacement parameters of cubic KMgF3 perovskite determined by high-resolution neutron powder diffraction
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article
X-ray and neutron powder diffraction analyses of Gly·MgSO4·5H2O and Gly·MgSO4·3H2O, and their deuterated counterparts
Abstract
We have identified a new compound in the glycine-MgSO4-water ternary system, namely glycine magnesium sulfate trihydrate (or Gly·MgSO4·3H2O) {systematic name: catena-poly[[tetraaquamagnesium(II)]-[mu]-glycine-[kappa]2O:O'-[diaquabis(sulfato-[kappa]O)magnesium(II)]-[mu]-glycine-[kappa]2O:O']; [Mg(SO4)(C2D5NO2)(D2O)3]n}, which can be grown from a supersaturated solution at ~350 K and which may also be formed by heating the previously known glycine magnesium sulfate pentahydrate (or Gly·MgSO4·5H2O) {systematic name: hexaaquamagnesium(II) tetraaquadiglycinemagnesium(II) disulfate; [Mg(D2O)6][Mg(C2D5NO2)2(D2O)4](SO4)2} above ~330 K in air. X-ray powder diffraction analysis reveals that the trihydrate phase is monoclinic (space group P21/n), with a unit-cell metric very similar to that of recently identified Gly·CoSO4·3H2O [Tepavitcharova et al. (2012). J. Mol. Struct. 1018, 113-121]. In order to obtain an accurate determination of all structural parameters, including the locations of H atoms, and to better understand the relationship between the pentahydrate and the trihydrate, neutron powder diffraction measurements of both (fully deuterated) phases were carried out at 10 K at the ISIS neutron spallation source, these being complemented with X-ray powder diffraction measurements and Raman spectroscopy. At 10 K, glycine magnesium sulfate pentahydrate, structurally described by the `double' formula [Gly(d5)·MgSO4·5D2O]2, is triclinic (space group P{1}, Z = 1), and glycine magnesium sulfate trihydrate, which may be described by the formula Gly(d5)·MgSO4·3D2O, is monoclinic (space group P21/n, Z = 4). In the pentahydrate, there are two symmetry-inequivalent MgO6 octahedra on sites of1 symmetry and two SO4 tetrahedra with site symmetry 1. The octahedra comprise one [tetraaquadiglcyinemagnesium]2+ ion (centred on Mg1) and one [hexaaquamagnesium]2+ ion (centred on Mg2), and the glycine zwitterion, NH3+CH2COO-, adopts a monodentate coordination to Mg2. In the trihydrate, there are two pairs of symmetry-inequivalent MgO6 octahedra on sites of1 symmetry and two pairs of SO4 tetrahedra with site symmetry 1; the glycine zwitterion adopts a binuclear-bidentate bridging function between Mg1 and Mg2, whilst the Mg2 octahedra form a corner-sharing arrangement with the sulfate tetrahedra. These bridged polyhedra thus constitute infinite polymeric chains extending along the b axis of the crystal. A range of O-H.O, N-H.O and C-H.O hydrogen bonds, including some three-centred interactions, complete the three-dimensional framework of each crystal.