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

ABSTRACT: 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.

SUBMITTER: Guan Y

PROVIDER: S-EPMC4350711 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

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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).

Guan Ye Y Powell Douglas R DR Richter-Addo George B GB

Acta crystallographica. Section E, Crystallographic communications 20150211 Pt 3

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 ...[more]

PMID: 25844207

Similar Datasets

(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.

Project description: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].

| S-EPMC3998258 | 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

(5,10,15,20-Tetra-phenyl-porphyrinato-κ(4) N)zinc-18-crown-6 (1/1).

Project description:In the title compound, [Zn(C44H28N4)]·C12H24O6, the Zn(II) ion lies on an inversion center and the asymmetric unit contains one half of a Zn(TPP) complex (TPP = 5,10,15,20-tetra-phenyl-porphyrin dianion) and one half of a centrosymmetric 18-crown-6 mol-ecule. The Zn(TPP) complex exhibits a nearly planar conformation of the porphyrin core [maximum deviation = 0.106 (2) Å] with an average Zn-N distance of 2.047 (2) Å. The title compound is considered as a one-dimensional polymer along [010], in which the Zn(TPP) moiety is linked to the closest O atoms of two symmetry-related 18-crown-6 mol-ecules with a Zn-O distance of 2.582 (1) Å, completing a distorted octahedral coordination environment of the metal ion. The chains are mainly sustained by weak C-H⋯π inter-actions. An ethyl-ene group of the 18-crown-6 mol-ecule is disordered over three sites with occupancies of 0.50, 0.25 and 0.25.

| S-EPMC3793685 | biostudies-literature

Diaqua-(5,10,15,20-tetra-phenyl-porphyrinato-κ(4)N)magnesium-18-crown-6 (1/1).

Project description:In the title compound, [Mg(C(44)H(28)N(4))(H(2)O)(2)]·C(12)H(24)O(6), the Mg(II) cation lies on an inversion center and is octa-hedrally coordinated by the four N atoms of the deprotonated tetra-phenyl-porphyrin (TPP) ligand and by two water mol-ecules. The asymmetric unit contains one half of the [Mg(TPP)(H(2)O)(2)] complex and one half of an 18-crown-6 mol-ecule. The average equatorial magnesium-pyrrole N atom distance (Mg-N(p)) is 2.071 (1) Å and the axial Mg-O(H(2)O) bond length is 2.213 (1) Å. The crystal packing is stabilized by two O-H⋯O hydrogen bonds between coordinating water mol-ecules and adjacent 18-crown-6 mol-ecules, and exhibits a one-dimensional supramolecular structure along the a axis. The supramolecular architecture is futher stabilized by weak C-H⋯π inter-actions. The 18-crown-6 mol-ecule is disordered over two sets of sites with an occupancy ratio of 0.8:0.2.

| S-EPMC3569206 | biostudies-literature

Tri-?-oxido-bis-[(5,10,15,20-tetra-phenyl-porphyrinato-?N)niobium(V)].

Project description:In the title dinuclear Nb(V) compound, [Nb(2)(C(44)H(28)N(4))(2)O(3)], each Nb atom is seven-coordinated with three bridging O atoms and four N atoms from a chelating tetra-phenyl-porphyrinate anion. The Nb-O bond lengths range from 1.757?(6) to 2.331?(6)?Å, and the average (niobium-pyrrole N atom) distance is 2.239?Å. In the dinuclear mol-ecule, the Nb?Nb separation is 2.8200?(8)?Å, and the dihedral angle between the two porphyrinate mean planes is 5.4?(1)°. Weak inter-molecular C-H?? inter-actions are present in the crystal structure.

| S-EPMC3151801 | biostudies-other

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

(2,3,5,6-Tetra-fluoro-phenolato-?O)(5,10,15,20-tetra-phenyl-porphyrinato)iron(III).

Project description:The title compound, [Fe(C44H28N4)(C6HF4O)], is a porphyrin complex with iron(III) in fivefold coordination with a tetra-fluoro-phenolate group as the axial ligand. The Fe atom and the phenolate ligand are disordered across the porphyrin ring with the two phenolates appearing to be roughly related by a center of symmetry. The occupancies of the two phenolate groups refined to 0.788?(3) for the major component and 0.212?(3) for the minor component. The structure shows extraordinary Fe displacements of 0.488?(4) (major) and 0.673?(4)?Å (minor) from the 24-atom mean plane of the porphyrin. The Fe-Np distances range from 2.063?(4) to 2.187?(6)?Å and the Fe-O distances are 1.903?(5)?Å for major component and 1.87?(2)?Å for minor component. The four phenyl groups attached to the porphyrin ring form dihedral angles of 63.4?(4), 49.6?(4), 62.4?(4), and 63.3?(4)° (in increasing numerical order) with the three nearest C atoms of the porphyrin ring. The major and minor component phenolate groups form dihedral angles of 24.9?(4)° and 24.8?(4)°, respectively, with the four porphyrin N atoms. The Fe?Fe distance between the two iron(III) atoms of adjacent porphyrin mol-ecules is 6.677?(3)?Å. No close inter-molecular inter-action was observed. The crystal studied was twinned by inversion, with a major-minor component ratio of 0.53?(3):0.47?(3).

| S-EPMC3790366 | biostudies-literature

Bis(1-methyl-1H-imidazole-κN)[N,N'-o-phenyl-enebis(pyridine-2-carbox-amido)-κN]manganese(II).

Project description:The title compound, [Mn(C(18)H(12)N(4)O(2))(C(4)H(6)N(2))(2)], belongs to the family of 1,2-bis-(pyridine-2-carboxamido)benzene (H(2)bpb) ligated metal complexes. The manganese center is octa-hedrally coordinated by a bpb ligand and two axial 1-methyl-imidazole mol-ecules. The axial N-Mn-N group is bent with a bond angle of 151.79 (7)°.

| S-EPMC2967912 | 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

Substitutional disorder in bis-[(cyanato-?O)/hydroxido(0.5/0.5)](5,10,15,20-tetra-phenyl-porphyrinato-?N)tin(IV).

Project description:The title complex, [Sn(IV)(C(44)H(28)N(4))(CNO)(OH)], exhibits substitutional disorder of the OH(-) and OCN(-) axial ligands. Thus, the cyanato-O ligand and the hydroxyl group bonded to the central Sn(IV) atom share statistically the axial position. The Sn(IV) ion is hexa-coordinated by the four N atoms of the pyrrole rings of the tetra-phenyl-porphyrin (TPP) and the O atoms of the two disordered OCN(-) and OH(-) axial ligands. The equatorial tin-pyrrole N atom distance (Sn-N(p)) is 2.100?(2)?Å and the axial Sn-O(OCN) or Sn-O(OH) bond length is 2.074?(2)?Å.

| S-EPMC3152010 | biostudies-literature

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