Redetermination of the crystal structure of 3,5-dimethylpyrazolium beta-octamolybdate tetrahydrate


The title compound, (C5H9N2)(4)[Mo8O26]center dot 4H(2)O, 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 supramolecular N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen-bonded network connecting the 3,5-dimethylpyrazolium cations, the water molecules of crystallization and the beta-octamolybdate 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 molecule, 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 beta-octamolybdate anion is generated by a crystallographic inversion centre.



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Amarante, TR; Goncalves, IS; Paz, FAA

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