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Aqua-(4-cyano-pyridine-?N (4))(5,10,15,20-tetra-phenyl-porphyrinato-?(4) N)magnesium.

ABSTRACT: In the title complex, [Mg(C44H28N4)(C6H4N2)(H2O)], the Mg(2+) cation is octa-hedrally coordinated and lies on an inversion center with the axially located 4-cyano-pyridine and aqua ligands exhibiting 50% substitutional disorder. The cyano-bound 4-cyano-pyridine mol-ecule also is disordered across the inversion centre. The four N atoms of the pyrrole rings of the dianionic 5,10,15,20-tetra-phenyl-porphyrin ligand occupy the equatorial sites of the octa-hedron [Mg-N = 2.0552?(10) and 2.0678?(11)?Å] and the axial Mg-(N,O) bond length is 2.3798?(12)?Å. The crystal packing is stabilized by weak inter-molecular C-H?? inter-actions.

SUBMITTER: Ezzayani K

PROVIDER: S-EPMC3588276 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature

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Aqua-(4-cyano-pyridine-κN (4))(5,10,15,20-tetra-phenyl-porphyrinato-κ(4) N)magnesium.

Ezzayani Khaireddine K Belkhiria Mohamed Salah MS Najmudin Shabir S Bonifácio Cecilia C Nasri Habib H

Acta crystallographica. Section E, Structure reports online 20121208 Pt 1

In the title complex, [Mg(C44H28N4)(C6H4N2)(H2O)], the Mg(2+) cation is octa-hedrally coordinated and lies on an inversion center with the axially located 4-cyano-pyridine and aqua ligands exhibiting 50% substitutional disorder. The cyano-bound 4-cyano-pyridine mol-ecule also is disordered across the inversion centre. The four N atoms of the pyrrole rings of the dianionic 5,10,15,20-tetra-phenyl-porphyrin ligand occupy the equatorial sites of the octa-hedron [Mg-N = 2.0552 (10) and 2.0678 (11) Å ...[more]

PMID: 23476319

Similar Datasets

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

Crystal structure of (4-cyano-pyridine-κN){5,10,15,20-tetrakis[4-(benzoyloxy)phenyl]porphyrinato-κ(4) N}zinc-4-cyano-pyridine (1/1).

Project description:In the title compound, [Zn(C72H44N4O8)(C6H4N2)]·C6H4N2 or [Zn(TPBP)(4-CNpy]·(4-CNpy) [where TPBP and 4-CNpy are 5,10,15,20-(tetra-phenyl-benzoate)porphyrinate and 4-cyano-pyridine, respectively], the Zn(II) cation is chelated by four pyrrole-N atoms of the porphyrinate anion and coordinated by a pyridyl-N atom of the 4-CNpy axial ligand in a distorted square-pyramidal geometry. The average Zn-N(pyrrole) bond length is 2.060 (6) Å and the Zn-N(4-CNpy) bond length is 2.159 (2) Å. The zinc cation is displaced by 0.319 (1) Å from the N4C20 mean plane of the porphyrinate anion toward the 4-cyano-pyridine axial ligand. This porphyrinate macrocycle exhibits major saddle and moderate ruffling and doming deformations. In the crystal, the [Zn(TPBP)(4-CNpy)] complex mol-ecules are linked together via weak C-H⋯N, C-H⋯O and C-H⋯π inter-actions, forming supra-molecular channels parallel to the c axis. The non-coordinating 4-cyano-pyridine mol-ecules are located in the channels and linked with the complex mol-ecules, via weak C-H⋯N inter-actions and π-π stacking or via weak C-H⋯O and C-H⋯π inter-actions. The non-coordinating 4-cyano-pyridine mol-ecule is disordered over two positions with an occupancy ratio of 0.666 (4):0.334 (4).

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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.

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Crystal structure of di-aqua-[5,10,15,20-tetra-kis-(4-bromo-phen-yl)porphyrinato-κ(4) N]magnesium.

Project description:The title compound, [Mg(C44H24Br4N4)(H2O)2] or [Mg(TBrPP)(H2O)2], where TBrPP is the 5,10,15,20-tetra-kis-(4-bromo-phen-yl)porphyrinato ligand, was obtained unintentionally as a by-product of the reaction of the [Mg(TBrPP)] complex with an excess of di-methyl-glyoxime in di-chloro-methane. The entire mol-ecule exhibits point group symmetry 4/m. In the asymmetric unit, except for two C atoms of the phenyl ring, all other atoms lie on special positions. The Mg(II) atom is situated at a site with symmetry 4/m, while the N and the C atoms of the porphyrin macrocycle, as well as two C atoms of the phenyl ring and the Br atom lie in the mirror plane containing the porphyrin core. The H atoms of the axially bonded water mol-ecule are incompatible with the fourfold rotation axis and are disordered over two sites. In the crystal, mol-ecules are packed in rows along [001]. Weak inter-molecular C-H⋯π and C-H⋯Br inter-actions, as well as O-H⋯Br hydrogen bonds, stabilize the crystal packing.

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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

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

meso-[5,10,15,20-Tetra-kis(4-cyano-phen-yl)porphyrinato]zinc.

Project description:In the title compound, [Zn(C(48)H(24)N(8))], the coordination environment of the Zn(2+) ion (site symmetry [Formula: see text]) is octa-hedral, with four indole N atoms forming the equatorial plane and the axial positions being occupied by N atoms from the cyanide groups of neighbouring molecules. In the crystal, adjacent mol-ecules are assembled into a two-dimensional supra-molecular framework parallel to ([Formula: see text]01) via the coodination bonding. Topology analysis reveals this compound to be a (4,4)-connected network.

| S-EPMC3099819 | biostudies-other

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

(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

(5,10,15,20-Tetra-phenyl-porphyrinato-?N)cobalt(II)-18-crown-6 (1/1).

Project description:The asymmetric unit of the title compound, [Co(C(44)H(28)N(4))]·C(12)H(24)O(6), contains one half of a Co(II)(TPP) (TPP is tetra-phenyl-porphyrin) complex and one half of an 18-crown-6 mol-ecule of crystallization, both lying on inversion centers. The Co(II)(TPP) complex exhibits a nearly planar conformation of the porphyrinate core [maximum deviation = 0.069?(2)?Å] with an average Co-N distance of 1.971?(4)?Å. The distance between the Co atom and the closest O atom of the 18-crown-6 mol-ecule is 2.533?(2)?Å, indicating a short non-bonded contact between the Co atom and the crown ether mol-ecule. An ethyl-ene group of the 18-crown-6 mol-ecule is disordered over two sites with occupancies of 0.565?(7) and 0.435?(7).

| S-EPMC2979047 | biostudies-literature

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