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Crystal structure of bis(5-bromo-1,10-phenanthroline-κ(2) N,N′)bis[dihydrobis(pyrazol-1-yl)borato-κ(2) N (2),N (2′)]iron(II) toluene disolvate
The structure determination of the title compound was undertaken as part of a project on the modification and synthesis of new spin-crossover (SCO) compounds based on octahedral Fe(II) bis(pyrazolyl)borate complexes. In the course of these investigations, the compound [Fe(C(6)H(8)BN(4))(2)(C(12)H...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7405586/ https://www.ncbi.nlm.nih.gov/pubmed/32844036 http://dx.doi.org/10.1107/S2056989020010361 |
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author | Ossinger, Sascha Näther, Christian Tuczek, Felix |
author_facet | Ossinger, Sascha Näther, Christian Tuczek, Felix |
author_sort | Ossinger, Sascha |
collection | PubMed |
description | The structure determination of the title compound was undertaken as part of a project on the modification and synthesis of new spin-crossover (SCO) compounds based on octahedral Fe(II) bis(pyrazolyl)borate complexes. In the course of these investigations, the compound [Fe(C(6)H(8)BN(4))(2)(C(12)H(7)BrN(2))] was synthesized, for which magnetic measurements revealed an incomplete spin-crossover behaviour. Crystallization of this compound from toluene led to the formation of crystals of the toluene disolvate, [Fe(C(6)H(8)N(4)B)(2)(C(12)H(7)N(2)Br)]·2C(7)H(8). Its asymmetric unit comprises two discrete metal complex molecules and two toluene solvent molecules. One of the latter is severely disordered and its contribution to the diffracted intensities was removed using the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9–18]. In each complex molecule, the Fe(II) cation is coordinated by the two N atoms of a 5-bromo-1,10-phenanthroline ligand and by two pairs of N atoms of chelating dihydrobis(pyrazol-1-yl)borate ligands in the form of a slightly distorted octahedron. The discrete complexes are arranged in columns along the a-axis direction with the toluene solvate molecules located between the columns. The 5-bromo-1,10-phenanthroline ligands of neighbouring columns are approximately parallel and are slightly shifted relative to each other, indicating π–π interactions. |
format | Online Article Text |
id | pubmed-7405586 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-74055862020-08-24 Crystal structure of bis(5-bromo-1,10-phenanthroline-κ(2) N,N′)bis[dihydrobis(pyrazol-1-yl)borato-κ(2) N (2),N (2′)]iron(II) toluene disolvate Ossinger, Sascha Näther, Christian Tuczek, Felix Acta Crystallogr E Crystallogr Commun Research Communications The structure determination of the title compound was undertaken as part of a project on the modification and synthesis of new spin-crossover (SCO) compounds based on octahedral Fe(II) bis(pyrazolyl)borate complexes. In the course of these investigations, the compound [Fe(C(6)H(8)BN(4))(2)(C(12)H(7)BrN(2))] was synthesized, for which magnetic measurements revealed an incomplete spin-crossover behaviour. Crystallization of this compound from toluene led to the formation of crystals of the toluene disolvate, [Fe(C(6)H(8)N(4)B)(2)(C(12)H(7)N(2)Br)]·2C(7)H(8). Its asymmetric unit comprises two discrete metal complex molecules and two toluene solvent molecules. One of the latter is severely disordered and its contribution to the diffracted intensities was removed using the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9–18]. In each complex molecule, the Fe(II) cation is coordinated by the two N atoms of a 5-bromo-1,10-phenanthroline ligand and by two pairs of N atoms of chelating dihydrobis(pyrazol-1-yl)borate ligands in the form of a slightly distorted octahedron. The discrete complexes are arranged in columns along the a-axis direction with the toluene solvate molecules located between the columns. The 5-bromo-1,10-phenanthroline ligands of neighbouring columns are approximately parallel and are slightly shifted relative to each other, indicating π–π interactions. International Union of Crystallography 2020-07-31 /pmc/articles/PMC7405586/ /pubmed/32844036 http://dx.doi.org/10.1107/S2056989020010361 Text en © Ossinger et al. 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Research Communications Ossinger, Sascha Näther, Christian Tuczek, Felix Crystal structure of bis(5-bromo-1,10-phenanthroline-κ(2) N,N′)bis[dihydrobis(pyrazol-1-yl)borato-κ(2) N (2),N (2′)]iron(II) toluene disolvate |
title | Crystal structure of bis(5-bromo-1,10-phenanthroline-κ(2)
N,N′)bis[dihydrobis(pyrazol-1-yl)borato-κ(2)
N
(2),N
(2′)]iron(II) toluene disolvate |
title_full | Crystal structure of bis(5-bromo-1,10-phenanthroline-κ(2)
N,N′)bis[dihydrobis(pyrazol-1-yl)borato-κ(2)
N
(2),N
(2′)]iron(II) toluene disolvate |
title_fullStr | Crystal structure of bis(5-bromo-1,10-phenanthroline-κ(2)
N,N′)bis[dihydrobis(pyrazol-1-yl)borato-κ(2)
N
(2),N
(2′)]iron(II) toluene disolvate |
title_full_unstemmed | Crystal structure of bis(5-bromo-1,10-phenanthroline-κ(2)
N,N′)bis[dihydrobis(pyrazol-1-yl)borato-κ(2)
N
(2),N
(2′)]iron(II) toluene disolvate |
title_short | Crystal structure of bis(5-bromo-1,10-phenanthroline-κ(2)
N,N′)bis[dihydrobis(pyrazol-1-yl)borato-κ(2)
N
(2),N
(2′)]iron(II) toluene disolvate |
title_sort | crystal structure of bis(5-bromo-1,10-phenanthroline-κ(2)
n,n′)bis[dihydrobis(pyrazol-1-yl)borato-κ(2)
n
(2),n
(2′)]iron(ii) toluene disolvate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7405586/ https://www.ncbi.nlm.nih.gov/pubmed/32844036 http://dx.doi.org/10.1107/S2056989020010361 |
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