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(1-Methyl-1H-imidazole-κN (3))(1-methyl-2-nitroso-benzene-κN)(5,10,15,20-tetra-phenyl-porphyrinato-κ(4) N)iron(II) di-chloro-methane monosolvate.

ABSTRACT: The solvated title compound, [Fe(C44H28N4)(C4H6N2)(C7H7NO)]·CH2Cl2, is a porphyrin complex containing an octahedrally coordinated Fe(II) atom with 1-methylimidazole [Fe-N = 2.0651 (17) Å] and o-nitro-sotoluene ligands at the axial positions. The o-nitro-sotoluene ligand is N-bound to iron(II) [Fe-N = 1.8406 (18)Å and Fe-N-O = 122.54 (14)°]. The axial N-Fe-N linkage is almost linear, with a bond angle of 177.15 (7)°. One phenyl group of the porphyrin ligand is disordered over two orientations in a 0.710 (3):0.290 (3) ratio. The di-chloro-methane solvent mol-ecule was severely disordered and its contribution to the scattering was removed with the SQUEEZE routine [van der Sluis & Spek (1990 ▶). Acta Cryst. A46, 194-201].

SUBMITTER: Abucayon EG

PROVIDER: S-EPMC3998258 | biostudies-literature | 2014 Feb

REPOSITORIES: biostudies-literature

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(1-Methyl-1H-imidazole-κN (3))(1-methyl-2-nitroso-benzene-κN)(5,10,15,20-tetra-phenyl-porphyrinato-κ(4) N)iron(II) di-chloro-methane monosolvate.

Abucayon Erwin G EG Awasabisah Dennis D Powell Douglas R DR Richter-Addo George B GB

Acta crystallographica. Section E, Structure reports online 20140118 Pt 2

The solvated title compound, [Fe(C44H28N4)(C4H6N2)(C7H7NO)]·CH2Cl2, is a porphyrin complex containing an octahedrally coordinated Fe(II) atom with 1-methylimidazole [Fe-N = 2.0651 (17) Å] and o-nitro-sotoluene ligands at the axial positions. The o-nitro-sotoluene ligand is N-bound to iron(II) [Fe-N = 1.8406 (18)Å and Fe-N-O = 122.54 (14)°]. The axial N-Fe-N linkage is almost linear, with a bond angle of 177.15 (7)°. One phenyl group of the porphyrin ligand is disordered over two orientations in ...[more]

PMID: 24764819

Similar Datasets

Crystal structure of bis-(1-methyl-1H-imidazole-κN (3))(5,10,15,20-tetra-phenyl-porphyrinato-κ(4) N)iron(II)-1-methyl-1H-imidazole (1/2).

Project description:The title compound, [Fe(C44H28N4)(C4H6N2)2]·2C4H6N2, is a six-coordinate Fe(II)-porphyrinate complex with the metal located on a center of inversion and coordinated by two axial 1-methyl-imidazole ligands; the complex crystallizes as a 1-methyl-imidazole disolvate. The 1-methyl-imidazole group bonded to the Fe(II) atom [occupancy ratio 0.789 (4):0.211 (4)] and the unbound 1-methyl-imidazole mol-ecule [0.519 (4):0.481 (4)] were disordered. The average Fe-N(porphyrinate) bond length is 1.998 (3) Å and the axial Fe-N(imidazole) bond length is 1.9970 (12) Å. In the crystal, mol-ecules are linked into a three-mol-ecule aggregate by two weak C-H⋯N inter-actions.

| S-EPMC4350711 | biostudies-literature

Tetra-ethyl-ammonium dicyanido(5,10,15,20-tetra-phenyl-porphyrinato)ferrate(III) di-chloro-methane monosolvate.

Project description:The title compound, (C8H20N)[Fe(C44H28N4)(CN)2]·CH2Cl2 or (Et4N)[Fe(TPP)(CN)2], was recrystallized from di-chloro-methane-diethyl ether. The compound crystallizes with the two unique halves of the Fe(III) porphyrinato complex, one tetra-ethyl-ammonium cation and one inter-stitial di-chloro-methane mol-ecule within the asymmetric unit. Both anionic Fe(III) complexes exhibit inversion symmetry. Both the cation and the solvent mol-ecules show positional disorder. The cation is disordered over two sets of sites with an occupancy ratio of 0.710 (3):0.290 (3); the solvent mol-ecule is disordered over three positions with a 0.584 (6):0.208 (3):0.202 (5) ratio. The crystal packing features columns of [Fe(TPP)(CN)2](-) anions that propagate along [001]. The columns further pack into layers that are parallel to (011) and also include the Et4N(+) cations. The inter-stitial CH2Cl2 mol-ecules appear in the inter-layer space. This complex may serve as a useful precursor for the assembly of multinuclear and extended CN-bridged complexes for the design of single-mol-ecule and single-chain magnets, respectively.

| S-EPMC3793695 | biostudies-literature

Crystal structure of bis-(benzyl-amine-κN)[5,10,15,20-tetra-kis-(4-chloro-phen-yl)porphyrinato-κ(4) N]iron(II) n-hexane monosolvate.

Project description:In the title compound, [Fe(II)(C44H24Cl4N4)(C6H5CH2NH2)2]·C6H14 or [Fe(II)(TPP-Cl)(BzNH2)2]·n-hexane [where TPP-Cl and BzNH2 are 5,10,15,20-tetra-kis-(4-chloro-phen-yl)porphyrinate and benzyl-amine ligands, respectively], the Fe(II) cation lies on an inversion centre and is octa-hedrally coordinated by the four pyrrole N atoms of the porphyrin ligand in the equatorial plane and by two amine N atoms of the benzyl-amine ligand in the axial sites. The crystal structure also contains one inversion-symmetric n-hexane solvent mol-ecule per complex mol-ecule. The average Fe-Npyrrole bond length [1.994 (3) Å] indicates a low-spin complex. The crystal packing is sustained by N-H⋯Cl and C-H⋯Cl hydrogen-bonding inter-actions and by C-H⋯π inter-molecular inter-actions, leading to a three-dimensional network structure.

| S-EPMC4704743 | biostudies-literature

Chlorido(pyridine-κN)(5,10,15,20-tetra-phenyl-porphyrinato-κ(4)N)cobalt(III) chloro-form hemisolvate.

Project description:In the title complex, [CoCl(C(44)H(28)N(4))(C(5)H(5)N)]·0.5CHCl(3) or [Co(III)(TPP)Cl(py)]·0.5CHCl(3) (where TPP is the dianion of tetra-phenyl-porphyrin and py is pyridine), the average equatorial cobalt-pyrrole N atom bond length (Co-N(p)) is 1.958 (7) Å and the axial Co-Cl and Co-N(py) distances are 2.2339 (6) and 1.9898 (17) Å, respectively. The tetra-phenyl-porphyrinate dianion exhibits an important nonplanar conformation with major ruffling and saddling distortions. In the crystal, mol-ecules are linked via weak C-H⋯π inter-actions. In the difference Fourier map, a region of highly disordered electron density was estimated using the SQUEEZE routine [PLATON; Spek (2009 ▶), Acta Cryst. D65, 148-155] to be equivalent to one half-mol-ecule of CHCl(3) per mol-ecule of the complex.

| S-EPMC3414153 | biostudies-literature

[meso-5,10,15,20-Tetra-kis(3-methyl-thio-phen-2-yl)porphyrinato-κ(4) N,N',N'',N''']nickel(II) benzene hemisolvate.

Project description:In the title compound, [Ni(C40H28N4S4)]·0.5C6H6, the Ni(II) atom is in a square-planar geometry defined by four pyrrole N atoms. There is considerable buckling in the porphyrin ring with the dihedral angles between the N4 donor set and the pyrrole rings being in the range 16.24 (5)-22.47 (5)°. Each of the six-membered chelate rings is twisted about an Ni-N bond and the dihedral angles between diagonally opposite chelate rings are 21.36 (4) and 23.87 (4)°; each pair of rings is oriented in opposite directions. The methyl-thienyl rings are twisted out of the plane of the central N4 core with dihedral angles in the range 75.98 (2)-88.70 (5)°. All four methyl-thienyl groups are disordered over two sets of sites, as is commonly found with such groups, with occupancies of 0.553 (8):0.447 (8), 0.579 (7):0.421 (7), 0.796 (6):0.204 (6) and 0.956 (7):0.044 (7). The benzene solvent mol-ecule was found to be present in half-occupancy.

| S-EPMC3884990 | biostudies-literature

[5,10,15,20-Tetra-kis(4-meth-oxy-phen-yl)porphyrinato-κN,N',N'',N'''](trifluoro-methane-sulfonato-κO)-iron(III).

Project description:The title compound, [Fe(CF(3)O(3)S)(C(48)H(36)N(4)O(4))], is a five-coordinate iron(III) porphyrin complex with a trifluoro-methane-sulfonate anion as an axial ligand. The Fe(III) atom is displaced by 0.40 (1) Å towards the trifluoro-methane-sulfonate anion from the 24-atom mean plane of the porphyrin. The average Fe-N(p) distance is 2.044 (2) Å and the Fe-O distance is 2.001 (2) Å.

| S-EPMC3051595 | biostudies-literature

Dichlorido(5,10,15,20-tetra-phenyl-porphyrinato-?(4)N)anti-mony(V) hemi{di-?-chlorido-bis-[trichloridoanti-monate(III)]} dichloro-methane monosolvate.

Project description:The asymmetric unit of the title complex, [Sb(C(44)H(28)N(4))Cl(2)][Sb(2)Cl(8)](0.5)·CH(2)Cl(2), is composed of a Sb(V) complex cation wherein the Sb atom is hexa-coordinated by four N atoms of the pyrrole rings of the tetra-phenyl-porphyrinate (TPP) ligands and two chloride ions, a half di-?-chlorido-bis-[trichloridoanti-monate(III)] counter-anion and a dichloro-methane solvent mol-ecule. In the cation, the average Sb-N distance is 2.066?(2)?Å, while the Sb-Cl distances are 2.3410?(11) and 2.3639?(12)?Å. The central unit of the cation, SbN(4)C(20), is far from being planar, with deviations of atoms from the least-squares plane ranging from -0.110?(4) to 0.124?(4)?Å. The Sb-Cl distances in the anion, which is located about an inversion center, lie in the wide range 2.3715?(13)-2.7489?(13)?Å, the longest distances being between the Sb and bridging Cl atoms. The crystal structure is stabilized by inter-molecular C-H?Cl inter-actions involving the cations, the anions and the solvent mol-ecules. The solvent mol-ecule is disordered over two orientations in a 0.901?(13):0.099?(13) ratio.

| S-EPMC3379064 | biostudies-literature

Crystal structure of bis-(1-ethyl-1H-imidazole-κN3)(5,10,15,20-tetra-phenyl-porphyrinato-κ4N)iron(II) tetra-hydro-furan monosolvate.

Project description:The title complex, [Fe(C44H28N4)(C5H8N2)2]·C4H8O, possesses inversion symmetry with the iron(II) atom located on a center of symmetry. The metal atom is coordinated in a symmetric octa-hedral geometry by four pyrrole N atoms of the porphyrin ligand in the equatorial plane and two N atoms of 1-ethyl-imidazole ligands in the axial sites; the complex crystallizes with a tetra-hydro-furan solvent mol-ecule. The average Fe-Np (Np is a porphyrin N atom) bond length is 1.995 (3) Å and the axial Fe-NIm (NIm is an imidazole N atom) bond length is 1.994 (2) Å. The two 1-ethyl-imidazole ligands are mutually parallel. The dihedral angle between the 1-ethyl-imidazole plane and the plane of the closest Fe-Np vector is 24.5°. In the crystal, the only significant inter-molecular inter-actions present are C-H⋯π inter-actions.

| S-EPMC6002823 | biostudies-literature

Crystal structure of bis-(4-nitro-aniline-κN (1))(5,10,15,20-tetra-phenyl-por-phy-rin-ato-κ(4) N)cobalt(III) chloride di-chloro-methane monosolvate.

Project description:The reaction of [Co(III)(TPP)Cl] (TPP is the dianion of 5,10,15,20-tetra-phenyl-porphyrin) with an excess of 4-nitro-aniline in di-chloro-methane leads to the title compound, [Co(III)(C44H28N4)(C6H6N2O2)2]Cl·CH2Cl2. The Co(III) ion lies on an inversion centre and is octa-hedrally coordinated by two N atoms of the NH2 groups of the two 4-nitro-aniline trans-axial ligands and four pyrrole N atoms of the porphyrin. The asymmetric unit contains one half of the [Co(III)(TPP)(4-nitro-aniline)2](+) ion complex, one chloride counter-ion (lying on a twofold rotation axis) and one half di-chloro-methane solvent mol-ecule, where the C atom lies on a twofold rotation axis. The average equatorial Co-N(pyrrole) distance (Co-Np) is 1.982 (2) Å and the axial Co-N(4-nitro-aniline) bond length is 2.006 (2) Å. The crystal packing is stabilized by an N-H⋯Cl hydrogen bond between the N atom of the amino group of the 4-nitro-aniline axial ligand and the chloride counter-ion. The supra-molecular architecture is further stabilized by weak C-H⋯π inter-actions.

| S-EPMC4186082 | biostudies-literature

Poly[[di-aqua-(μ4-benzene-1,2,4,5-tetra-carboxyl-ato)tetrakis-(1H-imidazole-κN (3))dicopper(II)] N,N-di-methyl-formamide monosolvate].

Project description:The asymmetric unit of the polymeric title compound, {[Cu2(C10H2O8)(C3H4N2)4(H2O)2]·C3H7NO} n , contains two independent Cu(II) ions, each coordinated by one water mol-ecule, two imidazole N atoms and two carboxyl-ate O atoms from benzene-1,2,4,5-tetra-carboxyl-ate anions in a distorted square-pyramidal geometry. The benzene-1,2,4,5-tetra-carboxyl-ate anion bridges four Cu(II) ions, forming a polymeric sheet parallel to (010). In the crystal, extensive N-H⋯O and O-H⋯O hydrogen bonds link the polymeric sheets and di-methyl-formamide solvent mol-ecules into a three-dimensional supra-molecular structure.

| S-EPMC3647812 | biostudies-literature

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