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Title: Redetermination of the crystal structure of 3,5-dimethylpyrazolium β-octamolybdate tetrahydrate
Author: Amarante, Tatiana R.
Gonçalves, Isabel S.
Almeida Paz, Filipe A.
Keywords: 3,5 dimethylpyrazolium cations;
Crystal structure
Octa molybdate(VI) anion
Structure redetermination
Hydrogen bonding network
Issue Date: 2015
Publisher: International Union of Crystallography
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 supramolecular N - H⋯O and O - H⋯O hydrogen-bonded network connecting the 3,5-dimethylpyrazolium cations, the water molecules of crystallization and the β-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 β-octamolybdate anion is generated by a crystallographic inversion centre.
Peer review: yes
DOI: 10.1107/S2056989015022823
ISSN: 2056-9890
Appears in Collections:CICECO - Artigos
DQ - Artigos

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