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Crystal structure of a polymorph of μ-oxido-bis-[(5,10,15,20-tetra-phenyl-porphyrinato)iron(III)].

ABSTRACT: The title compound, [Fe₂(C₄₄H₂₈N₄O)₂O], was obtained as a by-product during the synthesis of Fe^III tetra-phenyl-porphyrin perchlorate. It crystallizes as a new polymorphic modification in addition to the ortho-rhom-bic form previously reported [Hoffman et al. (1972 ▸). J. Am. Chem. Soc. 94, 3620-3626; Swepston & Ibers (1985 ▸) Acta Cryst. C41, 671-673; Kooijmann et al. (2007 ▸). Private Communication (refcode 667666). CCDC, Cambridge, England]. In its crystal structure, the two crystallographically independent Fe^III cations are coordinated in a square-planar environment by the four N atoms of a tetra-phenyl-porphyrin ligand. The Fe^III-tetra-phenyl-porphyrine units are linked by a μ₂-oxido ligand into a dimer with an Fe-O-Fe angle close to linearity. The final coordination sphere for each Fe^III atom is square-pyramidal with the μ₂-oxido ligand in the apical position. The crystal under investigation consisted of two domains in a ratio of 0.691 (3): 0.309 (3).

SUBMITTER: Peters MK

PROVIDER: S-EPMC6658976 | biostudies-literature |

REPOSITORIES: biostudies-literature

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(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

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

(Nitrato-?O)oxido(5,10,15,20-tetra-phenyl-porphyrinato-?N)molybdenum(V) benzene solvate.

Project description:In the title compound, [Mo(C(44)H(28)N(4))(NO(3))O]·C(6)H(6), the porphyrin ring is centrosymmetric. The Mo atom, oxide ion and nitrate ion are equally disordered over two sites, such that the Mo atom is displaced by 0.366?(1)?Å towards the oxide ion from the 24-atom mean plane of the porphyrin, and also makes a long Mo-O bond to a nitrate O atom. A centrosymmetric benzene solvent mol-ecule is situated between adjacent porphyrin mol-ecules.

| S-EPMC2959382 | 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

Chlorido(pyridine-?N)(5,10,15,20-tetra-phenyl-porphyrinato-?(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?? 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-kis(4-chloro-phen-yl)porphyrinato]bis-(tributyl-phosphine)cobalt(III) perchlorate.

Project description:In the mol-ecule of the title compound, [Co(C(44)H(24)Cl(4)N(4)){(C(4)H(9))(3)P}(2)]ClO(4), the Co(III) centre has a slightly distorted octa-hedral geometry and is coordinated by four N atoms of the tetra-pyrrolic ring in the equatorial positions and two phosphine ligands in the axial positions. The dihedral angles between meso-substituted chloro-phenyl rings and the basic tetra-pyrrolic ring are 82.66?(9), 82.16?(7), 83.97?(11) and 76.87?(8)°. In one of the phosphine ligands, the two terminal methyl groups are disordered over two positions with refined site-occupancy ratios of 0.70?(7):0.30?(7) and 0.66?(2):0.34?(2). In the crystal structure, mol-ecules are linked together along the a axis by inter-molecular C-H?Cl inter-actions. The crystal structure is further stabilized by intra-molecular C-H?O and C-H?N inter-actions and inter-molecular C-H?O and C-H?? inter-actions.

| S-EPMC2969721 | 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

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

Crystal structure of chlorido-(5,10,15,20-tetra-phenyl-porphyrinato-?(4) N)manganese(III) 2-amino-pyridine disolvate.

Project description:In the title compound, [Mn(C44H28N4)Cl]·2C5H6N2, the Mn(III) centre is coordinated by four pyrrole N atoms [averaged Mn-N = 2.012?(4)?Å] of the tetra-phenyl-porphyrin mol-ecule and one chloride axial ligand [Mn-Cl = 2.4315?(7)?Å] in a square-pyramidal geometry. The porphyrin macrocycle exhibits a non-planar conformation with major ruffling and saddling distortions. In the crystal, two independent solvent mol-ecules form dimers through N-H?N hydrogen bonding. In these dimers, one amino N atom has a short Mn?N contact of 2.642?(1)?Å thus completing the Mn environment in the form of a distorted octa-hedron, and another amino atom generates weak N-H?Cl hydrogen bonds, which link further all mol-ecules into chains along the a axis.

| S-EPMC4384609 | biostudies-literature

(2,3,5,6-Tetra-fluoro-phenolato)[5,10,15,20-tetra-kis-(4-meth-oxy-phen-yl)porphyrinato]iron(III) cyclo-hexane monosolvate.

Project description:The title compound, [Fe(C6HF4O)(C48H36N4O4)]·C6H12, represents a five-coordinate iron(III) porphyrin complex in a square-pyramidal geometry with a tetra-fluoro-phenolate anion as the axial ligand. The Fe(III) atom is displaced by 0.364?(2)?Å from the 24-atom mean plane of the porphyrinate ring towards the tetra-fluoro phenolate anion. The average Fe-N distance is 2.053?(2)?Å and the Fe-O distance is 1.883?(2)?Å. A porphyrin aryl H atom points in the general direction of the phenoxide ring. The mean plane separation between the 24-atom porphyrin planes of two adjacent porphyrin rings is ?3.7?Å, and the lateral shift is ?3.5?Å resu, ting in an Fe?Fe separation of 5.6167?(14)?Å.

| S-EPMC3790344 | biostudies-literature

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