Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Harhouri W

PROVIDER: S-EPMC4384609 | biostudies-literature | 2015 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Harhouri Wafa W Dhifaoui Salma S Najmudin Shabir S Bonifácio Cecilia C Nasri Habib H

Acta crystallographica. Section E, Crystallographic communications 20150117 Pt 2

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 ...[more]

PMID: 25878809

Similar Datasets

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

(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

Di-chlorido-(5,10,15,20-tetra-phenyl-porphyrinato-?(4) N)anti-mony(V) hexa-chlorido-anti-monate(V).

Project description:The asymmetric unit of the title compound, [Sb(C44H28N4)Cl2][SbCl6], consists of one half of an anti-mony(V) tetra-phenyl-porphyrin complex cation and one half of an hexa-chlorido-anti-monate(V) anion. In the complex cation, the Sb(V) atom lies on an inversion center and is octa-hedrally coordinated by four N atoms from a macrocyclic tetra-phenyl-porphyrinate ligand and two chloride ions. The complex cation has approximately a planar core with a maximum deviation of 0.018?(5)?Å from the porphyrin mean plane. The average Sb-N distance is 2.062?(11)?Å, while the Sb-Cl distance is 2.355?(1)?Å. The Sb(V) atom of the anion is also located on an inversion center. The [SbCl6](-) octa-hedron exhibits rhombic distortion characterized by the Sb-Cl bond lengths [2.311?(3), 2.374?(2) and 2.393?(4)?Å]. In the crystal, the cations and anions are linked C-H? Cl hydrogen bonds, forming a layer parallel to (211).

| S-EPMC4120531 | biostudies-literature

Synthesis, FT-IR characterization and crystal structure of aqua-(5,10,15,20-tetra-phenyl-porphyrinato-κ(4) N)manganese(III) tri-fluoro-methane-sulfonate.

Project description:In the title salt, [Mn(C44H28N4)(H2O)](CF3SO3) or [Mn(III)(TPP)(H2O)](CF3SO3) (where TPP is the dianion of 5,10,15,20-tetra-phenyl-porphyrin), the Mn(III) cation is chelated by the four pyrrole N atoms of the porphyrinate anion and additionally coordinated by an aqua ligand in an apical site, completing the distorted square-pyramidal coordination environment. The average Mn-N(pyrrole) bond length is 1.998 (9) Å and the Mn-O(aqua) bond length is 2.1057 (15) Å. The central Mn(III) ion is displaced by 0.1575 (5) Å from the N4C20 mean plane of the porphyrinate anion towards the apical aqua ligand. The porphyrinate macrocycle exhibits a moderate ruffling and strong saddle deformations. In the crystal lattice, the [Mn(III)(TPP)(H2O)](+) cation and the tri-fluoro-methane-sulfonate counter-ions are arranged in alternating planes packed along [001]. The components are linked together through O-H⋯O hydrogen bonds and much weaker C-H⋯O and C-H⋯F inter-actions. The crystal packing is further stabilized by weak C-H⋯π inter-actions involving the pyrrole and phenyl rings of the porphyrin moieties.

| S-EPMC4908522 | biostudies-literature

Crystal structure of nitrido[5,10,15,20-tetra-kis(4-methylphenyl)-porphyrinato]-manganese(V).

Project description:The title compound, [Mn(C48H36N4)(N)], is a manganese(V) complex with the transition metal in a square-pyramidal coordination geometry and a nitride as the axial ligand. The complex resides on a crystallographic inversion center and only one half of it is symmetry independent. The Mn(V) atom and the nitride N atom are equally disordered across the inversion center. The Mn N distance is 1.516 (4) Å. The Mn(V) atom is displaced from the plane defined by the four equatorial nitro-gen atoms toward the nitride ligand by 0.3162 (6) Å.

| S-EPMC4257217 | biostudies-literature

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

Project description: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.

| S-EPMC3588276 | 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 a polymorph of <i>μ</i>-oxido-bis-[(5,10,15,20-tetra-phenyl-porphyrinato)iron(III)].

Project description:The title compound, [Fe2(C44H28N4O)2O], was obtained as a by-product during the synthesis of FeIII 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 FeIII cations are coordinated in a square-planar environment by the four N atoms of a tetra-phenyl-porphyrin ligand. The FeIII-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 FeIII 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).

| S-EPMC6658976 | biostudies-literature

Crystal structure of chlorido-{5,10,15,20-tetra-kis-[2-(2,2-di-methyl-propanamido)-phen-yl]porphyrinato-?(4) N}iron(III).

Project description:The title compound, [Fe(C64H64N8O4)Cl], is a five-coordinate square-pyramidal porphyrin complex with a chloride ion in the axial position, being coordinated from the protected side of the porphyrin; the Fe(III) atom is displaced by 0.474?(5)?Å from the 24-atom mean plane of the porphyrin core towards the chloride. The porphyrin moiety is a 'picket-fence' 5,10,15,20-tetra-kis-[2-(2,2-di-methyl-propanamido)-phen-yl]porph-yrinate (por) group. The Fe-Cl bond length is 2.221?(2)?Å and the Fe-N(por) bond lengths are in the range 2.043?(5)-2.063?(5)?Å. The supra-molecular architecture of the crystal is sustained by C-H?O inter-actions between the pyrrolic and phenyl H atoms of one mol-ecule and the carbonyl O atoms of the 2,2-di-methyl-propanamido groups of adjacent mol-ecules. The methyl groups of three of the four tert-butyl substituents exhibited rotational disorder over two positions. The investigated crystal was twinned by a twofold rotation about the (001) axis with a refined twin ratio of 0.4086?(16).

| S-EPMC4384593 | 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

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data