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

The title compound, (C(5)H(9)N(2))(4)[Mo(8)O(26)]·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 t...

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Autores principales: Amarante, Tatiana R., Gonçalves, Isabel S., Almeida Paz, Filipe A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719855/
https://www.ncbi.nlm.nih.gov/pubmed/26870446
http://dx.doi.org/10.1107/S2056989015022823
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author Amarante, Tatiana R.
Gonçalves, Isabel S.
Almeida Paz, Filipe A.
author_facet Amarante, Tatiana R.
Gonçalves, Isabel S.
Almeida Paz, Filipe A.
author_sort Amarante, Tatiana R.
collection PubMed
description The title compound, (C(5)H(9)N(2))(4)[Mo(8)O(26)]·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⋯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.
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spelling pubmed-47198552016-02-11 Redetermination of the crystal structure of 3,5-di­methyl­pyrazolium β-octa­molybdate tetra­hydrate Amarante, Tatiana R. Gonçalves, Isabel S. Almeida Paz, Filipe A. Acta Crystallogr E Crystallogr Commun Data Reports The title compound, (C(5)H(9)N(2))(4)[Mo(8)O(26)]·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⋯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. International Union of Crystallography 2015-12-06 /pmc/articles/PMC4719855/ /pubmed/26870446 http://dx.doi.org/10.1107/S2056989015022823 Text en © Amarante et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Data Reports
Amarante, Tatiana R.
Gonçalves, Isabel S.
Almeida Paz, Filipe A.
Redetermination of the crystal structure of 3,5-di­methyl­pyrazolium β-octa­molybdate tetra­hydrate
title Redetermination of the crystal structure of 3,5-di­methyl­pyrazolium β-octa­molybdate tetra­hydrate
title_full Redetermination of the crystal structure of 3,5-di­methyl­pyrazolium β-octa­molybdate tetra­hydrate
title_fullStr Redetermination of the crystal structure of 3,5-di­methyl­pyrazolium β-octa­molybdate tetra­hydrate
title_full_unstemmed Redetermination of the crystal structure of 3,5-di­methyl­pyrazolium β-octa­molybdate tetra­hydrate
title_short Redetermination of the crystal structure of 3,5-di­methyl­pyrazolium β-octa­molybdate tetra­hydrate
title_sort redetermination of the crystal structure of 3,5-di­methyl­pyrazolium β-octa­molybdate tetra­hydrate
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719855/
https://www.ncbi.nlm.nih.gov/pubmed/26870446
http://dx.doi.org/10.1107/S2056989015022823
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