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Redetermination of the crystal structure of 3,5-di-methyl-pyrazolium ?-octa-molybdate tetra-hydrate.

ABSTRACT: The title compound, (C5H9N2)4[Mo8O26]·4H2O, was reported previously from a room-temperature data collection from which only the metal atoms could be refined anisotropically [FitzRoy et al. (1989 ?). Inorg. Chim. Acta, 157, 187-194]. The current redetermination at 180?(2)?K models all the non-H atoms with anisotropic displacement parameters and fully describes the supra-molecular N-H?O and O-H?O hydrogen-bonded network connecting the 3,5-di-methyl-pyrazolium cations, the water mol-ecules of crystallization and the ?-octa-molybdate anion. All H atoms involved in the three-dimensional hydrogen-bonding network could be located from difference Fourier maps, with the exception of those of one disordered water mol-ecule, firstly seen in this structural report [refined over two distinct locations with site-occupancy factors of 0.65?(2) and 0.35?(2)]. The complete ?-octa-molybdate anion is generated by a crystallographic inversion centre.

SUBMITTER: Amarante TR 

PROVIDER: S-EPMC4719855 | biostudies-other | 2015 Dec

REPOSITORIES: biostudies-other

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Redetermination of the crystal structure of 3,5-di-methyl-pyrazolium β-octa-molybdate tetra-hydrate.

Amarante Tatiana R TR   Gonçalves Isabel S IS   Almeida Paz Filipe A FA  

Acta crystallographica. Section E, Crystallographic communications 20151206 Pt 12

The title compound, (C5H9N2)4[Mo8O26]·4H2O, was reported previously from a room-temperature data collection from which only the metal atoms could be refined anisotropically [FitzRoy et al. (1989 ▸). Inorg. Chim. Acta, 157, 187-194]. The current redetermination at 180 (2) K models all the non-H atoms with anisotropic displacement parameters and fully describes the supra-molecular N-H⋯O and O-H⋯O hydrogen-bonded network connecting the 3,5-di-methyl-pyrazolium cations, the water mol-ecules of cryst  ...[more]

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