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[2-Butyl-4-(4-tert-butyl-benz-yl)-1,2,4-triazol-3-yl-idene]chlorido[(1,2,5,6-?)-cyclo-octa-1,5-diene]iridium(I).

ABSTRACT: In the title compound, [IrCl(C(8)H(12))(C(17)H(25)N(3))], the Ir(I) ion has a distorted square-planar coordination geometry. The N-heterocyclic carbene ligand has an extended S-shaped conformation. The butyl group was refined using a two-part 1:1 disorder model. In the crystal, three unique weak C-H?Cl contacts are present. Two of these form a motif described as R(2) (1)(6) in graph-set notation, while a third forms an R(2) (2)(8) motif about a crystallographic inversion center. The result is a chain structure which extends parallel to the crystallographic a axis.

SUBMITTER: Nichol GS

PROVIDER: S-EPMC3274890 | biostudies-other | 2012 Feb

REPOSITORIES: biostudies-other

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[2-Butyl-4-(4-tert-butyl-benz-yl)-1,2,4-triazol-3-yl-idene]chlorido[(1,2,5,6-η)-cyclo-octa-1,5-diene]iridium(I).

Nichol Gary S GS Walton David P DP Anna Laura J LJ Rajaseelan Edward E

Acta crystallographica. Section E, Structure reports online 20120114 Pt 2

In the title compound, [IrCl(C(8)H(12))(C(17)H(25)N(3))], the Ir(I) ion has a distorted square-planar coordination geometry. The N-heterocyclic carbene ligand has an extended S-shaped conformation. The butyl group was refined using a two-part 1:1 disorder model. In the crystal, three unique weak C-H⋯Cl contacts are present. Two of these form a motif described as R(2) (1)(6) in graph-set notation, while a third forms an R(2) (2)(8) motif about a crystallographic inversion center. The result is a ...[more]

PMID: 22346837

Similar Datasets

Crystal structure of chlorido-bis-[(1,2,5,6-?)-cyclo-octa-1,5-diene]iridium(I).

Project description:The title complex, [IrCl(C8H12)2], was synthesized directly from the reaction of IrCl3·3H2O with a large excess of cod (cod = cyclo-octa-1,5-diene) in alcoholic solvent. Large yellow needles were obtained by the slow cooling of a hot solution. Based on the positions of the chloride ligand and the mid-points of the four C=C bonds, the mol-ecule adopts a five-coordinate geometry that is midway between square pyramidal and trigonal bipyramidal. The material crystallizes in the ortho-rhom-bic space group Pbca with one mol-ecule per asymmetric unit in a general position and shows no significant inter-molecular inter-actions. Individual mol-ecules are aligned along [010], and these rows form a pseudo-hexa-gonal packing arrangement.

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[(1,2,5,6-?)-Cyclo-octa-1,5-diene]bis-(4-methyl-phen-yl)platinum(II).

Project description:In the mononuclear title complex, [Pt(C(7)H(7))(2)(C(8)H(12))], the Pt(II) ion exhibits a square-planar coordination geometry defined by two methyl-phenyl ligands and the mid-points of the two ?-coordinated double bonds of cyclo-octa-1,5-diene. The two methyl-phenyl groups have a cis relationship with a C-Pt-C bond angle of 88.54?(18)° and a dihedral angle between the mean planes of the benzene rings of 83.87?(1)°. Each complex mol-ecule links to four symmetry-related ones through inter-molecular C-H?? inter-actions, forming a layer almost parallel to the bc plane.

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Bromido[(1,2,5,6-?)-cyclo-octa-1,5-diene]methyl-platinum(II).

Project description:In the title complex, [PtBr(CH(3))(C(8)H(12))], the Pt(II) ion is in a distorted square-planar environment defined by the Br and methyl C atoms and the mid-points of the two ?-coordinated double bonds of cyclo-octa-1,5-diene. As a result of the different trans influences of the Br atom and the methyl group, the Pt-C bonds trans to the methyl group [2.262?(11) and 2.261?(10)?Å] are longer than those trans to the Br atom [2.118?(8) and 2.138?(9)?Å].

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Chloridocyclo-hexyl[(1,2,5,6-η)-cyclo-octa-1,5-diene]platinum(II).

Project description:In the title complex, [Pt(C(6)H(11))Cl(C(8)H(12))], the Pt(II) ion lies in a distorted square-planar environment defined by the Cl and cyclo-hexyl C atoms and the mid-points of the two π-coordinated double bonds of cyclo-octa-1,5-diene. As a result of the different trans influences of the Cl atom and the cyclo-hexyl group, the Pt-C bonds trans to the cyclo-hexyl group are longer than those trans to the Cl atom.

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[(1,2,5,6-η)-1,5-Cyclo-octa-diene](1-isopropyl-3-methyl-imidazolin-2-yl-idene)(triphenyl-phosphine)iridium(I) tetra-fluorido-borate dichloro-methane solvate.

Project description:In the title compound, [Ir(C(8)H(12))(C(7)H(12)N(2))(C(18)H(15)P)]BF(4)·CH(2)Cl(2), the Ir(I) atom has a square-planar conformation with normal bond lengths. One of the phenyl rings, and the solvent dichloro-methane mol-ecule, were refined using separate two part disorder models, each in an approximately 1:1 ratio.

| S-EPMC3008037 | biostudies-literature

Serendipitous preparation of fac-(aceto-nitrile-?N)tri-chlorido-[(1,2,5,6-?)-cyclo-octa-1,5-diene]iridium(III).

Project description:A reaction between [(COD)IrCl]2 (COD is cyclo-octa-1,5-diene), HCl and indene failed to provide the hoped for chlorido-indenyliridium dimer, but instead produced the title compound, [IrCl3(CH3CN)(C8H12)], which is an octa-hedral complex of iridium(III) with a chelating cyclo-octa-1,5-diene ligand, three chloride ligands in a fac arrangement, and one aceto-nitrile ligand. Attempts to devise a rational synthesis for the title compound were unsuccessful.

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Crystal structures of (?4-cyclo-octa-1,5-diene)bis(1,3-di-methyl-imidazol-2-yl-idene)iridium(I) iodide and (?4-cyclo-octa-1,5-diene)bis-(1,3-di-ethyl-imidazol-2-yl-idene)iridium(I) iodide.

Project description:The title complexes, (?4-cyclo-octa-1,5-diene)bis-(1,3-di-methyl-imidazol-2-yl-idene)iridium(I) iodide, [Ir(C5H8N2)2(C8H12)]I, (1) and (?4-cyclo-octa-1,5-di-ene)bis-(1,3-di-ethyl-imidazol-2-yl-idene)iridium(I) iodide, [Ir(C7H12N2)2(C8H12)]I, (2), were prepared using a modified literature method. After carrying out the oxidative addition of the amino acid l-proline to [Ir(COD)(IMe)2]I in water and slowly cooling the reaction to room temperature, a suitable crystal of 1 was obtained and analyzed by single-crystal X-ray diffraction at 100?K. Although this crystal structure has previously been reported in the Pbam space group, it was highly disordered and precise atomic coordinates were not calculated. A single crystal of 2 was also obtained by heating the complex in water and letting it slowly cool to room temperature. Complex 1 was found to crystallize in the monoclinic space group C2/m, while 2 crystallizes in the ortho-rhom-bic space group Pccn, both with Z = 4.

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Chlorido(?-1,5-cyclo-octa-diene)[(penta-fluoro-eth-yl)diphenyl-phosphane]iridium(I).

Project description:The title structure,[IrCl(C(8)H(12))(C(14)H(10)F(5)P)], reveals that (C(2)F(5))PPh(2) (penta-fluoro-ethyl-diphenyl-phosphane or pfepp) disrupts the iridium dimer [(cod)IrCl](2) (cod = cyclo-octa-1,5-diene) by rupturing the bridging chloride ligands and binding in the open coordination site to form (cod)Ir(pfepp)Cl with the Ir(I) atom in a distorted square-planar coordination environment. The structure deviates very little from the Ir(I)-triphenyl-phosphine analog, although a significantly (?20?) shorter Ir-P bond is noted for the title compound.

| S-EPMC3050217 | biostudies-other

[(1,2,5,6-?)-Cyclo-octa-1,5-diene]bis-(1-isopropyl-3-methyl-imidazolin-2-yl-idene)rhodium(I) tetra-fluorido-borate.

Project description:In the title compound, [Rh(C(8)H(12))(C(7)H(12)N(2))(2)]BF(4), the square-planar Rh complex cation and the BF(4) (-) anion are both bis-ected by a crystallographic twofold rotation axis. The Rh and B atoms lie on this axis and all others are in general positions. In the crystal, two unique C-H?F hydrogen-bonding inter-actions are present, which involve both imidazolin-2-yl-idene H atoms. They form two separate C(5) motifs, the combination of which is a rippled hydrogen-bonded sheet structure in the ab plane.

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1-{4-[(1H-1,2,4-Triazol-1-yl)meth-yl]benz-yl}-1H-1,2,4-triazol-4-ium perchlorate.

Project description:In the crystal structure of the title compound, C(12)H(13)N(6) (+)·ClO(4) (-), the cation, located about an inversion center, is monoprotonated, and one H atom is disordered over two sites on N atoms of the two triazole rings, each with an occupancy factor of 0.5. The perchlorate anion has C(2) symmetry, the Cl atom and one O atom lying on the twofold rotation axis; the anion is thus disordered over two sites of equal occupancy. In the cation, the triazole ring makes a dihedral angle of 84.75?(7)° with the plane of the benzene ring. In the crystal, inter-molecular N-H?N hydrogen bonding between the triazole and triazolium rings links the cations into a wave-like supra-molecular chain. Weak inter-molecular C-H?N and C-H?O hydrogen bonding is also present.

| S-EPMC2983622 | biostudies-literature

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