Redetermination of MgCrO4·5H2O

The CCD-data based redetermination of the crystal structure of the title compound, magnesium chromate(VI) pentahydrate, confirms in principle the previous study based on precession film data [Bertrand et al. (1971). C. R. Hebd. Seances Acad. Sci. Serie C, 272, 530–533.], but with all atoms...

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Bibliographic Details
Main Author: Matthias Weil
Format: Article
Language:English
Published: International Union of Crystallography 2013-08-01
Series:Acta Crystallographica Section E
Online Access:http://scripts.iucr.org/cgi-bin/paper?S1600536813018588
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Summary:The CCD-data based redetermination of the crystal structure of the title compound, magnesium chromate(VI) pentahydrate, confirms in principle the previous study based on precession film data [Bertrand et al. (1971). C. R. Hebd. Seances Acad. Sci. Serie C, 272, 530–533.], but with all atoms refined with anisotropic displacement parameters and with all H atoms localized. This allowed an unambiguous assignment of the hydrogen-bonding pattern. MgCrO4·5H2O adopts the MgSO4·5H2O structure type. It contains two Mg2+ sites on special positions with site symmetry -1, one tetrahedral CrO4 group and five water molecules. Four of them coordinate to the Mg2+ cation, and one is an uncoordinating lattice water molecule. The octahedral environment of the Mg2+ cation is completed by two axial O atoms of CrO4 tetrahedra. This arrangement leads to the formation of chains parallel to [011]. Adjacent chains are linked through O—H...O hydrogen bonds (one of them bifurcated), involving both the coordinating and lattice water molecules, into a three-dimensional network.
ISSN:1600-5368