Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Ben Haj Hassen, Leila, Denden, Zouhour, Rousselin, Yoann, Nasri, Habib
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
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
_version_ 1782410985102901248
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
work_keys_str_mv AT benhajhassenleila crystalstructureofdiaqua5101520tetrakis4methoxyphenylporphyrinatok4nironiiidiaqua18crown6potassiumbistrifluoromethanesulfonate18crown612
AT dendenzouhour crystalstructureofdiaqua5101520tetrakis4methoxyphenylporphyrinatok4nironiiidiaqua18crown6potassiumbistrifluoromethanesulfonate18crown612
AT rousselinyoann crystalstructureofdiaqua5101520tetrakis4methoxyphenylporphyrinatok4nironiiidiaqua18crown6potassiumbistrifluoromethanesulfonate18crown612
AT nasrihabib crystalstructureofdiaqua5101520tetrakis4methoxyphenylporphyrinatok4nironiiidiaqua18crown6potassiumbistrifluoromethanesulfonate18crown612