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Crystal structures of trans-dichloridotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN (3)]iron(II), trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN (3)]iron(II) and trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN (3)]iron(II) diethyl ether disolvate
The title compounds, [FeCl(2)(C(15)H(20)N(2))(4)], (I), [FeBr(2)(C(15)H(20)N(2))(4)], (II), and [FeBr(2)(C(15)H(20)N(2))(4)]·2C(4)H(10)O, (IIb), respectively, all have triclinic symmetry, with (I) and (II) being isotypic. The Fe(II) atoms in each of the structures are located on an inversion center....
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4158527/ https://www.ncbi.nlm.nih.gov/pubmed/25249858 http://dx.doi.org/10.1107/S1600536814014056 |
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author | Mafua, Roger Jenny, Titus Labat, Gael Neels, Antonia Stoeckli-Evans, Helen |
author_facet | Mafua, Roger Jenny, Titus Labat, Gael Neels, Antonia Stoeckli-Evans, Helen |
author_sort | Mafua, Roger |
collection | PubMed |
description | The title compounds, [FeCl(2)(C(15)H(20)N(2))(4)], (I), [FeBr(2)(C(15)H(20)N(2))(4)], (II), and [FeBr(2)(C(15)H(20)N(2))(4)]·2C(4)H(10)O, (IIb), respectively, all have triclinic symmetry, with (I) and (II) being isotypic. The Fe(II) atoms in each of the structures are located on an inversion center. They have octahedral FeX (2)N(4) (X = Cl and Br, respectively) coordination spheres with the Fe(II) atom coordinated by two halide ions in a trans arrangement and by the tertiary N atom of four arylimidazole ligands [1-(2,6-diisopropylphenyl)-1H-imidazole] in the equatorial plane. In the two independent ligands, the benzene and imidazole rings are almost normal to one another, with dihedral angles of 88.19 (15) and 79.26 (14)° in (I), 87.0 (3) and 79.2 (3)° in (II), and 84.71 (11) and 80.58 (13)° in (IIb). The imidazole rings of the two independent ligand molecules are inclined to one another by 70.04 (15), 69.3 (3) and 61.55 (12)° in (I), (II) and (IIb), respectively, while the benzene rings are inclined to one another by 82.83 (13), 83.0 (2) and 88.16 (12)°, respectively. The various dihedral angles involving (IIb) differ slightly from those in (I) and (II), probably due to the close proximity of the diethyl ether solvent molecule. There are a number of C—H⋯halide hydrogen bonds in each molecule involving the CH groups of the imidazole units. In the structures of compounds (I) and (II), molecules are linked via pairs of C—H⋯halogen hydrogen bonds, forming chains along the a axis that enclose R (2) (2)(12) ring motifs. The chains are linked by C—H⋯π interactions, forming sheets parallel to (001). In the structure of compound (IIb), molecules are linked via pairs of C—H⋯halogen hydrogen bonds, forming chains along the b axis, and the diethyl ether solvent molecules are attached to the chains via C—H⋯O hydrogen bonds. The chains are linked by C—H⋯π interactions, forming sheets parallel to (001). In (I) and (II), the methyl groups of an isopropyl group are disordered over two positions [occupancy ratio = 0.727 (13):0.273 (13) and 0.5:0.5, respectively]. In (IIb), one of the ethyl groups of the diethyl ether solvent molecule is disordered over two positions (occupancy ratio = 0.5:0.5). |
format | Online Article Text |
id | pubmed-4158527 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-41585272014-09-23 Crystal structures of trans-dichloridotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN (3)]iron(II), trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN (3)]iron(II) and trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN (3)]iron(II) diethyl ether disolvate Mafua, Roger Jenny, Titus Labat, Gael Neels, Antonia Stoeckli-Evans, Helen Acta Crystallogr Sect E Struct Rep Online Research Communications The title compounds, [FeCl(2)(C(15)H(20)N(2))(4)], (I), [FeBr(2)(C(15)H(20)N(2))(4)], (II), and [FeBr(2)(C(15)H(20)N(2))(4)]·2C(4)H(10)O, (IIb), respectively, all have triclinic symmetry, with (I) and (II) being isotypic. The Fe(II) atoms in each of the structures are located on an inversion center. They have octahedral FeX (2)N(4) (X = Cl and Br, respectively) coordination spheres with the Fe(II) atom coordinated by two halide ions in a trans arrangement and by the tertiary N atom of four arylimidazole ligands [1-(2,6-diisopropylphenyl)-1H-imidazole] in the equatorial plane. In the two independent ligands, the benzene and imidazole rings are almost normal to one another, with dihedral angles of 88.19 (15) and 79.26 (14)° in (I), 87.0 (3) and 79.2 (3)° in (II), and 84.71 (11) and 80.58 (13)° in (IIb). The imidazole rings of the two independent ligand molecules are inclined to one another by 70.04 (15), 69.3 (3) and 61.55 (12)° in (I), (II) and (IIb), respectively, while the benzene rings are inclined to one another by 82.83 (13), 83.0 (2) and 88.16 (12)°, respectively. The various dihedral angles involving (IIb) differ slightly from those in (I) and (II), probably due to the close proximity of the diethyl ether solvent molecule. There are a number of C—H⋯halide hydrogen bonds in each molecule involving the CH groups of the imidazole units. In the structures of compounds (I) and (II), molecules are linked via pairs of C—H⋯halogen hydrogen bonds, forming chains along the a axis that enclose R (2) (2)(12) ring motifs. The chains are linked by C—H⋯π interactions, forming sheets parallel to (001). In the structure of compound (IIb), molecules are linked via pairs of C—H⋯halogen hydrogen bonds, forming chains along the b axis, and the diethyl ether solvent molecules are attached to the chains via C—H⋯O hydrogen bonds. The chains are linked by C—H⋯π interactions, forming sheets parallel to (001). In (I) and (II), the methyl groups of an isopropyl group are disordered over two positions [occupancy ratio = 0.727 (13):0.273 (13) and 0.5:0.5, respectively]. In (IIb), one of the ethyl groups of the diethyl ether solvent molecule is disordered over two positions (occupancy ratio = 0.5:0.5). International Union of Crystallography 2014-07-19 /pmc/articles/PMC4158527/ /pubmed/25249858 http://dx.doi.org/10.1107/S1600536814014056 Text en © Mafua et al. 2014 http://creativecommons.org/licenses/by/2.0/uk/ 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/2.0/uk/ |
spellingShingle | Research Communications Mafua, Roger Jenny, Titus Labat, Gael Neels, Antonia Stoeckli-Evans, Helen Crystal structures of trans-dichloridotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN (3)]iron(II), trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN (3)]iron(II) and trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN (3)]iron(II) diethyl ether disolvate |
title | Crystal structures of trans-dichloridotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II), trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II) and trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II) diethyl ether disolvate
|
title_full | Crystal structures of trans-dichloridotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II), trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II) and trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II) diethyl ether disolvate
|
title_fullStr | Crystal structures of trans-dichloridotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II), trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II) and trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II) diethyl ether disolvate
|
title_full_unstemmed | Crystal structures of trans-dichloridotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II), trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II) and trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II) diethyl ether disolvate
|
title_short | Crystal structures of trans-dichloridotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II), trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II) and trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1H-imidazole-κN
(3)]iron(II) diethyl ether disolvate
|
title_sort | crystal structures of trans-dichloridotetrakis[1-(2,6-diisopropylphenyl)-1h-imidazole-κn
(3)]iron(ii), trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1h-imidazole-κn
(3)]iron(ii) and trans-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1h-imidazole-κn
(3)]iron(ii) diethyl ether disolvate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4158527/ https://www.ncbi.nlm.nih.gov/pubmed/25249858 http://dx.doi.org/10.1107/S1600536814014056 |
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