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Crystal structure of an unknown solvate of dodecakis(μ(2)-alaninato-1:2κ(2) O:N,O)cerium(III)hexanickel(II) aquatris(hydroxido-κO)tris(nitrato-κ(2) O,O′)cerate(III)
The chiral title compound, [CeNi(6)(C(3)H(6)NO(2))(12)][Ce(NO(3))(3)(OH)(3)(H(2)O)], comprises a complex heterometallic Ni/Ce cation and a homonuclear Ce anion. Both the cation and anion exhibit point group symmetry 3. with the Ce(III) atom situated on the threefold rotation axis. The cation metal c...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4647412/ https://www.ncbi.nlm.nih.gov/pubmed/26594427 http://dx.doi.org/10.1107/S2056989015017132 |
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author | Bezzubov, Stanislav I. Doljenko, Vladimir D. Churakov, Andrei V. Zharinova, Irina S. Kiselev, Yuri M. |
author_facet | Bezzubov, Stanislav I. Doljenko, Vladimir D. Churakov, Andrei V. Zharinova, Irina S. Kiselev, Yuri M. |
author_sort | Bezzubov, Stanislav I. |
collection | PubMed |
description | The chiral title compound, [CeNi(6)(C(3)H(6)NO(2))(12)][Ce(NO(3))(3)(OH)(3)(H(2)O)], comprises a complex heterometallic Ni/Ce cation and a homonuclear Ce anion. Both the cation and anion exhibit point group symmetry 3. with the Ce(III) atom situated on the threefold rotation axis. The cation metal core consists of six Ni(II) atoms coordinated in a slightly distorted octahedral N(2)O(4) configuration by N and O atoms of 12 deprotonated l-alaninate ligands exhibiting both bridging and chelating modes. This metal–organic coordination motif encapsulates one Ce(III) atom that shows an icosahedral coordination by the O-donor atoms of the l-alaninate ligands, with Ce—O distances varying in the range 2.455 (5)–2.675 (3) Å. In the anion, the central Ce(III) ion is bound to three bidentate nitrate ligands, to three hydroxide ligands and to one water molecule, with Ce—O distances in the range 2.6808 (19)–2.741 (2) Å. The H atoms of the coordinating water molecule are disordered over three positions due to its location on a threefold rotation axis. Disorder is also observed in fragments of two l-alaninate ligands, with occupancy ratios of 0.608 (14):0.392 (14) and 0.669 (8):0.331 (8), respectively, for the two sets of sites. In the crystal, the complex cations and anions assemble through O—H⋯O and N—H⋯O hydrogen bonds into a three-dimensional network with large voids of approximately 1020 Å(3). The contributions of highly disordered ethanol and water solvent molecules to the diffraction data were removed with the SQUEEZE procedure [Spek (2015 ▸). Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown amount of these solvent molecules. |
format | Online Article Text |
id | pubmed-4647412 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-46474122015-11-20 Crystal structure of an unknown solvate of dodecakis(μ(2)-alaninato-1:2κ(2) O:N,O)cerium(III)hexanickel(II) aquatris(hydroxido-κO)tris(nitrato-κ(2) O,O′)cerate(III) Bezzubov, Stanislav I. Doljenko, Vladimir D. Churakov, Andrei V. Zharinova, Irina S. Kiselev, Yuri M. Acta Crystallogr E Crystallogr Commun Data Reports The chiral title compound, [CeNi(6)(C(3)H(6)NO(2))(12)][Ce(NO(3))(3)(OH)(3)(H(2)O)], comprises a complex heterometallic Ni/Ce cation and a homonuclear Ce anion. Both the cation and anion exhibit point group symmetry 3. with the Ce(III) atom situated on the threefold rotation axis. The cation metal core consists of six Ni(II) atoms coordinated in a slightly distorted octahedral N(2)O(4) configuration by N and O atoms of 12 deprotonated l-alaninate ligands exhibiting both bridging and chelating modes. This metal–organic coordination motif encapsulates one Ce(III) atom that shows an icosahedral coordination by the O-donor atoms of the l-alaninate ligands, with Ce—O distances varying in the range 2.455 (5)–2.675 (3) Å. In the anion, the central Ce(III) ion is bound to three bidentate nitrate ligands, to three hydroxide ligands and to one water molecule, with Ce—O distances in the range 2.6808 (19)–2.741 (2) Å. The H atoms of the coordinating water molecule are disordered over three positions due to its location on a threefold rotation axis. Disorder is also observed in fragments of two l-alaninate ligands, with occupancy ratios of 0.608 (14):0.392 (14) and 0.669 (8):0.331 (8), respectively, for the two sets of sites. In the crystal, the complex cations and anions assemble through O—H⋯O and N—H⋯O hydrogen bonds into a three-dimensional network with large voids of approximately 1020 Å(3). The contributions of highly disordered ethanol and water solvent molecules to the diffraction data were removed with the SQUEEZE procedure [Spek (2015 ▸). Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown amount of these solvent molecules. International Union of Crystallography 2015-09-17 /pmc/articles/PMC4647412/ /pubmed/26594427 http://dx.doi.org/10.1107/S2056989015017132 Text en © Bezzubov 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 Bezzubov, Stanislav I. Doljenko, Vladimir D. Churakov, Andrei V. Zharinova, Irina S. Kiselev, Yuri M. Crystal structure of an unknown solvate of dodecakis(μ(2)-alaninato-1:2κ(2) O:N,O)cerium(III)hexanickel(II) aquatris(hydroxido-κO)tris(nitrato-κ(2) O,O′)cerate(III) |
title | Crystal structure of an unknown solvate of dodecakis(μ(2)-alaninato-1:2κ(2)
O:N,O)cerium(III)hexanickel(II) aquatris(hydroxido-κO)tris(nitrato-κ(2)
O,O′)cerate(III) |
title_full | Crystal structure of an unknown solvate of dodecakis(μ(2)-alaninato-1:2κ(2)
O:N,O)cerium(III)hexanickel(II) aquatris(hydroxido-κO)tris(nitrato-κ(2)
O,O′)cerate(III) |
title_fullStr | Crystal structure of an unknown solvate of dodecakis(μ(2)-alaninato-1:2κ(2)
O:N,O)cerium(III)hexanickel(II) aquatris(hydroxido-κO)tris(nitrato-κ(2)
O,O′)cerate(III) |
title_full_unstemmed | Crystal structure of an unknown solvate of dodecakis(μ(2)-alaninato-1:2κ(2)
O:N,O)cerium(III)hexanickel(II) aquatris(hydroxido-κO)tris(nitrato-κ(2)
O,O′)cerate(III) |
title_short | Crystal structure of an unknown solvate of dodecakis(μ(2)-alaninato-1:2κ(2)
O:N,O)cerium(III)hexanickel(II) aquatris(hydroxido-κO)tris(nitrato-κ(2)
O,O′)cerate(III) |
title_sort | crystal structure of an unknown solvate of dodecakis(μ(2)-alaninato-1:2κ(2)
o:n,o)cerium(iii)hexanickel(ii) aquatris(hydroxido-κo)tris(nitrato-κ(2)
o,o′)cerate(iii) |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4647412/ https://www.ncbi.nlm.nih.gov/pubmed/26594427 http://dx.doi.org/10.1107/S2056989015017132 |
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