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Crystal structure of diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ(4) N]iron(III) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate)–18-crown-6 (1/2)
In the title compound, [Fe(III)(C(48)H(36)N(4)O(2))(H(2)O)(2)][K(C(12)H(24)O(6))(H(2)O)(2)](SO(3)CF(3))(2)·2C(12)H(24)O(6), the Fe(III) atom is situated on an inversion centre and is octahedrally coordinated by four pyrrole N atoms of the deprotenated 5,10,15,20-tetrakis(4-methoxyphenyl)porph...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719840/ https://www.ncbi.nlm.nih.gov/pubmed/26870431 http://dx.doi.org/10.1107/S2056989015021039 |
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author | Ben Haj Hassen, Leila Denden, Zouhour Rousselin, Yoann Nasri, Habib |
author_facet | Ben Haj Hassen, Leila Denden, Zouhour Rousselin, Yoann Nasri, Habib |
author_sort | Ben Haj Hassen, Leila |
collection | PubMed |
description | In the title compound, [Fe(III)(C(48)H(36)N(4)O(2))(H(2)O)(2)][K(C(12)H(24)O(6))(H(2)O)(2)](SO(3)CF(3))(2)·2C(12)H(24)O(6), the Fe(III) atom is situated on an inversion centre and is octahedrally coordinated by four pyrrole N atoms of the deprotenated 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinate ligand and two water molecules. The average equatorial Fe—N(pyrrole) bond length [2.043 (6) Å] is consistent with a high-spin (S = 5/2) iron(III) metalloporphyrin derivative. The K(+) cation, which also lies on an inversion centre, is chelated by the six O atoms of one 18-crown-6 molecule and is additionally coordinated by two water molecules in a distorted hexagonal–bipyramidal geometry. In the crystal, the cations, anions and one non-coordinating 18-crown-6 molecule are linked by classical O—H⋯O hydrogen bonds and non-conventional C—H⋯O hydrogen bonds, leading to a one-dimensional supramolecular architecture along [10-1]. The crystal packing is further stabilized by weak C—H⋯π interactions involving pyrrole and phenyl rings of the porphyrins, as well as weak C—H⋯F contacts involving the (SO(3)CF(3))(−) counter-ion and the 18-crown-6 molecules. |
format | Online Article Text |
id | pubmed-4719840 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-47198402016-02-11 Crystal structure of diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ(4) N]iron(III) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate)–18-crown-6 (1/2) Ben Haj Hassen, Leila Denden, Zouhour Rousselin, Yoann Nasri, Habib Acta Crystallogr E Crystallogr Commun Data Reports In the title compound, [Fe(III)(C(48)H(36)N(4)O(2))(H(2)O)(2)][K(C(12)H(24)O(6))(H(2)O)(2)](SO(3)CF(3))(2)·2C(12)H(24)O(6), the Fe(III) atom is situated on an inversion centre and is octahedrally coordinated by four pyrrole N atoms of the deprotenated 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinate ligand and two water molecules. The average equatorial Fe—N(pyrrole) bond length [2.043 (6) Å] is consistent with a high-spin (S = 5/2) iron(III) metalloporphyrin derivative. The K(+) cation, which also lies on an inversion centre, is chelated by the six O atoms of one 18-crown-6 molecule and is additionally coordinated by two water molecules in a distorted hexagonal–bipyramidal geometry. In the crystal, the cations, anions and one non-coordinating 18-crown-6 molecule are linked by classical O—H⋯O hydrogen bonds and non-conventional C—H⋯O hydrogen bonds, leading to a one-dimensional supramolecular architecture along [10-1]. The crystal packing is further stabilized by weak C—H⋯π interactions involving pyrrole and phenyl rings of the porphyrins, as well as weak C—H⋯F contacts involving the (SO(3)CF(3))(−) counter-ion and the 18-crown-6 molecules. International Union of Crystallography 2015-11-11 /pmc/articles/PMC4719840/ /pubmed/26870431 http://dx.doi.org/10.1107/S2056989015021039 Text en © Ben Haj Hassen 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 Ben Haj Hassen, Leila Denden, Zouhour Rousselin, Yoann Nasri, Habib Crystal structure of diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ(4) N]iron(III) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate)–18-crown-6 (1/2) |
title | Crystal structure of diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ(4)
N]iron(III) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate)–18-crown-6 (1/2) |
title_full | Crystal structure of diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ(4)
N]iron(III) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate)–18-crown-6 (1/2) |
title_fullStr | Crystal structure of diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ(4)
N]iron(III) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate)–18-crown-6 (1/2) |
title_full_unstemmed | Crystal structure of diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ(4)
N]iron(III) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate)–18-crown-6 (1/2) |
title_short | Crystal structure of diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ(4)
N]iron(III) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate)–18-crown-6 (1/2) |
title_sort | crystal structure of diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ(4)
n]iron(iii) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate)–18-crown-6 (1/2) |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719840/ https://www.ncbi.nlm.nih.gov/pubmed/26870431 http://dx.doi.org/10.1107/S2056989015021039 |
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