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Crystal structure of fac-[2-(4-methyl-5-phenyl-pyridin-2-yl)phenyl-?2C1,N]bis-[2-(pyridin-2-yl)phenyl-?2C1,N]iridium(III).

ABSTRACT: In the title compound, [Ir(C11H8N)2(C18H14N)], the IrIII ion adopts a distorted octa-hedral coordination environment defined by three C,N-chelating ligands, one stemming from a 2-(4-phenyl-5-methyl-pyridin-2-yl)phenyl ligand and two from 2-(pyridin-2-yl)phenyl ligands, arranged in a facial manner. The IrIII ion lies almost in the equatorial plane [deviation = 0.0069?(15)?Å]. In the crystal, inter-molecular ?-? stacking inter-actions, as well as inter-molecular C-H?? inter-actions, are present, leading to a three-dimensional network.

SUBMITTER: Lee CH

PROVIDER: S-EPMC5137604 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature

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Crystal structure of fac-[2-(4-methyl-5-phenyl-pyridin-2-yl)phenyl-κ2C1,N]bis-[2-(pyridin-2-yl)phenyl-κ2C1,N]iridium(III).

Lee Chi-Heon CH Moon Suk-Hee SH Park Ki-Min KM Kang Youngjin Y

Acta crystallographica. Section E, Crystallographic communications 20161108 Pt 12

In the title compound, [Ir(C11H8N)2(C18H14N)], the IrIII ion adopts a distorted octa-hedral coordination environment defined by three C,N-chelating ligands, one stemming from a 2-(4-phenyl-5-methyl-pyridin-2-yl)phenyl ligand and two from 2-(pyridin-2-yl)phenyl ligands, arranged in a facial manner. The IrIII ion lies almost in the equatorial plane [deviation = 0.0069 (15) Å]. In the crystal, inter-molecular ...[more]

PMID: 27980826

Similar Datasets

Crystal structure of {(E)-2-[(phenyl-imino)-meth-yl]phenolato-?(2) N,O}bis-[2-(pyridin-2-yl)phenyl-?(2) C (1),N]iridium(III) di-chloro-methane monosolvate.

Project description:In the title compound, [Ir(C11H8N)2(C13H10NO)]·CH2Cl2, the Ir(III) ion is six-coordinated by two C,N-bidentate 2-(pyridin-2-yl)phenyl ligands and one N,O-bidentate 2-[(phenyl-imino)-meth-yl]phenolate anion, giving rise to a distorted octa-hedral environment. The C,N-bidentate ligands, in which the C and N atoms are statistically disordered over two sites and therefore both pairs of C and N atoms are trans and cis relative to each other, are almost perpendicular to each other [the dihedral angle between the least-square planes is 87.00?(4)°]. An intra-molecular C-H?O hydrogen bond, as well as inter-molecular C-H?? inter-actions and ?-? inter-actions, contribute to the stabilization of the mol-ecular and crystal structure.

| S-EPMC4908569 | biostudies-literature

Bis[3,5-difluoro-2-(4-methyl-pyridin-2-yl)phenyl-?C,N](picolinato-?N,O)iridium(III) chloro-form monosolvate.

Project description:In the title complex, [Ir(C(12)H(8)F(2)N)(2)(C(6)H(4)NO(2))]·CHCl(3), two similar mol-ecules of each component comprise the asymmetric unit. The independent complex mol-ecules are linked by inter-molecular ?-? inter-actions [centroid-centroid distance = 3.830?(4)?Å]. The Ir(III) ion adopts a distorted octa-hedral geometry, being coordinated by three N atoms, two C atoms, and one O atom of three bidentate ligands, with the N atoms arranged meridionally.

| S-EPMC3200786 | biostudies-literature

Crystal structure of {(E)-2-[(3,4-di-meth-oxy-phenyl-imino)-meth-yl]phenolato-κ2N,O1}bis-[2-(pyridin-2-yl)phenyl-κ2C1,N]iridium(III) di-chloro-methane disolvate.

Project description:The asymmetric unit of the solvated title complex, [Ir(C11H8N)2(C15H14NO3)]·2CH2Cl2, consists of two complex mol-ecules together with four di-chloro-methane solvent mol-ecules, one of which is disordered. In each complex mol-ecule, the IrIII ion has a distorted octa-hedral coordination environment defined by two 2-phenyl-pyridine ligands, through two phenyl C and two pyridine N atoms, and by one N,O-bidentate 2-[(2,4-di-meth-oxy-phenyl-imino)-meth-yl]phenolate anion. The IrIII ions lie almost in the equatorial planes with deviations of 0.0396 (17) and 0.0237 (17) Å, respectively, for the two complex mol-ecules. In both complex mol-ecules, the two 2-phenyl-pyridine ligands are nearly perpendicular to each other [dihedral angles between the least-squares-planes of 89.91 (11) and 85.13 (11)°]. In the crystal, inter-molecular C-H⋯O inter-actions as well as inter-molecular C-H⋯π inter-actions are present, leading to a three-dimensional network structure. One of the four dichlormethane solvent mol-ecules shows disorder over two sets of sites [occupancy ratio 0.79 (2):0.21 (2)].

| S-EPMC6072996 | biostudies-literature

Crystal structure of fac-{5-[(hexyl-aza-nium-yl)meth-yl]-2-(pyridin-2-yl)phenyl-?2 N,C 1}bis-[2-(pyridin-2-yl)phenyl-?2 N,C 1]iridium(III) chloride.

Project description:The asymmetric unit of the title compound, fac-[Ir(C11H8N)2(C18H24N2)]Cl or fac-[Ir(ppy)2(Hppy-NC6)]Cl, contains two [Ir(ppy)2(ppy-NC6)](H+) cations, two Cl- anions and disordered solvent. In each complex mol-ecule, the IrIII ion is coordinated by two C,N-bidentate 2-(pyridin-2-yl)phenyl ligands and one C,N-bidentate N-[4-(pyridin-2-yl)benz-yl]hexan-1-aminium ligand, leading to a distorted fac-octa-hedral coordination environment. In the crystal, the mol-ecules are linked by N-H?Cl, C-H?? and ?-? inter-actions, forming a three-dimensional supra-molecular structure. The hexyl group of one mol-ecule is disordered over two orientations with a refined occupancy ratio of 0.412?(13):0.588?(13). The acetone and hexane solvent mol-ecules were found to be highly disordered and their contribution to the scattering was masked using the solvent-masking routine smtbx.mask in OLEX2 [Rees et al. (2005 ?). Acta Cryst. D61, 1299-1301]. These solvent mol-ecules are not considered in the given chemical formula and other crystal data.

| S-EPMC6176433 | biostudies-literature

Crystal structure of (pyridin-2-yl-methyl-idene)(tri-phenyl-meth-yl)amine.

Project description:The title Schiff base compound, C25H20N2, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In both mol-ecules, the imine group is approximately coplanar with the pyridine ring, with N-C-C-N torsion angles of 170.1?(3) and -172.0?(3)?Å. In the crystal, A and B dimers are linked by pairs of C-H?? inter-actions and further C-H?? bonds link the dimers into a three-dimensional network.

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The crystal structure of bis-{3,5-di-fluoro-2-[4-(2,4,6-tri-methyl-phen-yl)pyridin-2-yl]phen-yl}(picolinato)iridium(III) and its 4-tert-butyl-pyridin-2-yl analogue.

Project description:The crystal structures of bis-{3,5-di-fluoro-2-[4-(2,4,6-tri-methyl-phen-yl)pyridin-2-yl]phenyl-?2 N,C 1}(picolinato-?2 N,O)iridium(III), [Ir(C20H16F2N)2(C6H4NO2)], 1, and bis-[2-(4-tert-butyl-pyridin-2-yl)-3,5-di-fluoro-phenyl-?2 N,C 1](picolinato-?2 N,O)iridium(III), [Ir(C15H14F2N)2(C6H4NO2)], 2, are presented herein. These phospho-rescent cyclo-metallated iridium(III) compounds have been structurally investigated in order to better understand the nature of their blue-shifted emssions while maintaining high quantum yields. Compound 1 exhibits substantial twisting of the mesitylene rings out of the plane of the attached pyridine ring, with dihedral angles of 67.0?(1) and 78.7?(1)° between the best mean planes. For both compounds, the contribution of disordered solvent mol-ecule(s) was removed using the SQUEEZE [Spek (2015 ?). Acta Cryst. C71, 9-18] routine in PLATON [Spek (2015 ?). Acta Cryst. C71, 9-18]. These solvent mol-ecules are not considered in the given chemical formula and other crystal data.

| S-EPMC6176426 | biostudies-literature

Aqua-(benzamidato-?N)bis-[3,5-difluoro-2-(pyridin-2-yl)phenyl-?C]iridium(III) methanol monosolvate.

Project description:In the title compound, [Ir(C(11)H(6)F(2)N)(2)(C(7)H(6)NO)(H(2)O)]·CH(3)OH, the Ir(III) ion adopts an octa-hedral geometry, and is coordinated by two 3,5-difluoro-2-(pyridin-2-yl)phenyl ligands, one mol-ecule of water and one benzamidate anion. The two 2-(4,6-difluoro-phen-yl)pyridyl ligands are arranged in a cis-C,C' and trans-N,N' fashion. Additionally, there is a bystanding methanol mol-ecule outside the coordination sphere of the Ir(III) ion. In the crystal, mol-ecules of the title compound are linked by O-H?O and O-H?N hydrogen bonds. One F atom of each ligand is equally disordered over two sites. The C atom of the solvent molecule is likewise disordered over two sites in a 0.589?(11):0.411?(11) ratio.

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(Acetonitrile-?N)chloridobis[2-(pyridin-2-yl)phenyl-?C,N]iridium(III).

Project description:The Ir(III) atom of the title compound, [Ir(C(11)H(8)N)(2)Cl(CH(3)CN)], displays a distorted octa-hedral coordination. The pyridyl groups are in trans positions [N-Ir-N = 173.07?(10)°], while the phenyl groups are trans with respect to the acetonitrile and chloride groups [C-Ir-N = 178.13?(11) and C-Ir-Cl = 176.22?(9)°]. The pyridyl-phenyl groups only show a small deviation from planarity, with the dihedral angle between the planes of the two six-membered rings in each pyridyl-phenyl group being 5.6?(2) and 5.8?(1)°. The crystal packing shows inter-molecular C-H?Cl, C-H??(acetonitrile) and C-H??(pyridyl-phen-yl) contacts.

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(Pyridine-2-aldoximato-?(2) N,N')bis-[2-(pyridin-2-yl)phenyl-?(2) C (1),N]iridium(III).

Project description:In the title complex, [Ir(C11H8N)2(C6H5N2O)], the octa-hedrally coordinated Ir(III) atom is bonded to two 2-(pyridin-2-yl)phenyl ligands, through two phenyl C and two pydidine N atoms, and to one pyridine-2-aldoxime ligand through a pyridine N and an oxime N atom. The oxime O atom of the aldoxime unit forms inter-molecular C-H?O hydrogen bonds, which result in a two-dimensional hydrogen-bonded polymeric network parallel to (100). C-H?? inter-actions are also observed.

| S-EPMC3588427 | biostudies-literature

Crystal structure of cis,fac-{N,N-bis-[(pyridin-2-yl)meth-yl]methyl-amine-?(3) N,N',N''}di-chlorido-(dimethyl sulfoxide-?S)ruthenium(II).

Project description:The reaction of di-chlorido-tetra-kis-(dimethyl sulfoxide)-ruthen-ium(II) with N,N-bis[(pyridin-2-yl)meth-yl]methyl-amine aff-ords the title complex, [RuCl2(C13H15N3)(C2H6OS)]. The asymmetric unit contains a well-ordered complex mol-ecule. The N,N-bis-[(pyridin-2-yl)meth-yl]methyl-amine (bpma) ligand binds the cation through its two pyridyl N atoms and one aliphatic N atom in a facial manner. The coordination sphere of the low-spin d (6) Ru(II) is distorted octahedral. The dimethyl sulfoxide (dmso) ligand coordinates to the cation through its S atom and is cis to the aliphatic N atom. The two chloride ligands occupy the remaining sites. The bpma ligand is folded with the dihedral angle between the mean planes passing through its two pyridine rings being 64.55?(8)°. The two N-Ru-N bite angles of the ligand at 81.70?(7) and 82.34?(8)° illustrate the distorted octa-hedral coordination geometry of the Ru(II) cation. Two neighboring molecules are weakly associated through mutual intermolecular hydrogen bonding involving the O atom and one of the methyl groups of the dmso ligand. One of the chloride ligands is also weakly hydrogen bonded to a pyridyl H atom of another molecule.

| S-EPMC4555425 | biostudies-literature