Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Ben Moussa I

PROVIDER: S-EPMC3152010 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Ben Moussa Imen I Belkhiria Mohamed Salah MS Najmudin Shabir S Bonifacio Cecilia C Nasri Habib H

Acta crystallographica. Section E, Structure reports online 20110611 Pt 7

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 ...[more]

PMID: 21836891

Similar Datasets

Bis-(methane-sulfonato-?O)(5,10,15,20-tetra-phenyl-porphyrinato-?(4)N,N',N'',N''')tin(IV) chloro-form tris-olvate.

Project description:In the crystal structure of the title compound, [Sn(C(44)H(28)N(4))(CH(3)O(3)S)(2)]·3CHCl(3), the Sn(IV) ion is located on an inversion center and is octa-hedrally coordinated. The porphyrin N atoms occupy the equatorial positions while the axial positions are occupied by the O atoms of the methane-sulfonate anions. The phenyl rings make dihedral angles of 77.02?(13) and 87.89?(14)° with the porphyrin ring. Of the three solvent chloro-form mol-ecules, one is disordered over a twofold rotation axis. In the crystal a three-dimensional assembly is accomplished via C-H?O hydrogen bonds between the H atoms of the phenyl groups in the porphyrin ring and the O atoms of the methane-sulfonate ligands.

| S-EPMC3344358 | biostudies-literature

Dibromidodi-μ-hydroxido-di-μ(3)-oxido-octa-phenyl-tetra-tin(IV).

Project description:In the centrosymmetric title compound, [Sn(4)Br(2)(C(6)H(5))(8)O(2)(OH)(2)], the four tin(IV) atoms are bridged by the hydroxo and oxo ligands, forming a ladder-like array of three edge-connected Sn(2)O(2) squares. The two independent tin atoms show distorted trigonal-bipyramidal SnC(2)O(3) and SnC(2)O(2)Br coordination geometries.

| S-EPMC2980054 | 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-?-hydroxido-bis-[dimeth-yl(thio-cyanato-?N)tin(IV)].

Project description:The Sn(IV) atom in the centrosymmetric title complex, [Sn2(CH3)4(NCS)2(OH)2], adopts a distorted trigonal-bipyramidal coordination environment defined by two methyl C atoms and one bridging hydroxide group in the equatorial plane while the other bridging hydroxide group and the N atom of the thio-cyanate anion are in the apical >positions. The dinuclear species are linked through O-H?S and C-H? S hydrogen-bonding inter-actions into a three-dimensional network.

| S-EPMC3588706 | biostudies-literature

Dichloridodi-?(2)-hydroxido-di-?(3)-oxido-octa-phenyl-tetra-tin(IV) dimethyl sulfoxide disolvate.

Project description:In the centrosymmetric tetra-nuclear title mol-ecule, [Sn(4)(C(6)H(5))(8)Cl(2)O(2)(OH)(2)]·2C(2)H(6)OS, the two independent tin(IV) atoms show distorted trigonal-bipyramidal SnC(2)O(3) and SnC(2)O(2)Cl coordination geometries. The four tin(IV) atoms are bridged by the hydroxo and oxo ligands, forming a ladder-like array of three edge-connected Sn(2)O(2) squares. The solvent mol-ecules are linked to the tetra-nuclear mol-ecule via O-H?O hydrogen bonds.

| S-EPMC3569190 | 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

(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

(5,10,15,20-Tetra-phenyl-porphyrinato-?(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?? 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-?(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?? 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

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