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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...

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Autores principales: Ossinger, Sascha, Näther, Christian, Tuczek, Felix
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
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.
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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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