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Crystal structure of chlorido-(?(2)-phenyl iso-thio-cyanate-?(2) C,S)-mer-tris-(tri-methyl-phosphane-?P)iridium(I).

ABSTRACT: The molecule of the title compound, [IrCl(C7H5NS)(C3H9P)3], is a distorted octa-hedral iridium complex with three PMe3 ligands arranged in a meridional geometry, a chloride ion cis to all three PMe3 groups and the phenyl iso-thio-cyanate ligand bonded in an ?(2)-fashion through the C and S atoms. The C atom is trans to the chloride ion and the S atom is responsible for a significant deviation from an ideal octa-hedral geometry. The geometric parameters for the metal-complexing phenyl isothiocyanate group are compared with other metal-complexed phenyl iso-thio-cyanates, as well as with examples of uncomplexed aryl iso-thio-cyanates.

SUBMITTER: Merola JS

PROVIDER: S-EPMC4257346 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature

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Crystal structure of chlorido-(η(2)-phenyl iso-thio-cyanate-κ(2) C,S)-mer-tris-(tri-methyl-phosphane-κP)iridium(I).

Merola Joseph S JS Grieb Arthur W AW

Acta crystallographica. Section E, Structure reports online 20141018 Pt 11

The molecule of the title compound, [IrCl(C7H5NS)(C3H9P)3], is a distorted octa-hedral iridium complex with three PMe3 ligands arranged in a meridional geometry, a chloride ion cis to all three PMe3 groups and the phenyl iso-thio-cyanate ligand bonded in an η(2)-fashion through the C and S atoms. The C atom is trans to the chloride ion and the S atom is responsible for a significant deviation from an ideal octa-hedral geometry. The geometric parameters for the metal-complexing phenyl isothiocyan ...[more]

PMID: 25484743

Similar Datasets

mer-Tri-chlorido-tris-(tetra-hydro-thio-phene-?S)iridium(III): preparation and comparison with other mer-tri-chlorido-tris-(tetra-hydro-thio-phene-?S)metal complexes.

Project description:The title complex, [IrCl3(C4H8S)3], was prepared according to a literature method. A suitable crystal was obtained by diffusion of pentane into a di-chloro-methane solution and analyzed by single-crystal X-ray diffraction at 100?K. The title complex is isotypic with mer-tri-chlorido-tris-(tetra-hydro-thio-phene-?S)rhodium(III). However, the orientation of the tetra-hydro-thio-phene rings is different from an earlier report of mer-tri-chlorido-tris-(tetra-hydro-thio-phene-?S)iridium(III) deposited in the Cambridge Structural Database. The IrS3Cl3 core shows a nearly octa-hedral structure with various bond angles within 1-2° of the perfect 90 or 180° expected for an octa-hedron. The structure of the title compound is compared with the previous iridium complex as well as the rhodium and other octa-hedral metal tris-tetra-hydro-thio-phene compounds previously structurally characterized. DFT calculations were performed, which indicate the mer isomer is significantly lower in energy than the fac isomer by 50.1?kJ?mol-1, thereby accounting for all compounds in the CSD being of the mer geometry. Powder X-ray diffraction of the bulk material showed that the preparation method yielded only the isomorph reported in this communication.

| S-EPMC5120713 | biostudies-literature

(anti-Chlorido-thio-semicabazide-κS)bis-(tri-phenyl-phosphane-κP)copper(I) 0.48-hydrate.

Project description:In the mononuclear title complex, [CuCl(CH5N3S)(C18H15P)2]·0.48H2O, the Cu(I) ion is in a slightly distorted tetra-hedral coordination geometry formed by two P atoms from two tri-phenyl-phosphane ligands, one S atom from a thio-semicarbazide ligand and one chloride anion. An intra-molecular N-H⋯N hydrogen bond [graph-set motif S(5)] stabilizes the thio-semicarbazide ligand in its anti conformation, and an intra-molecular N-H⋯Cl hydrogen bond between the hydrazine N-H group and the chloride anion influences the arrangement and orientation of the ligands around the metal center. A weak intra-molecular C-H⋯Cl hydrogen bond is also present. In the crystal, complex mol-ecules are connected through N-H⋯Cl hydrogen bonds originating from the amide -NH2 group, and through O-H⋯S and O-H⋯Cl hydrogen bonds involving the solvent water mol-ecule. Both the direct N-H⋯Cl hydrogen bonds as well as the bridging hydrogen bonds mediated by the water mol-ecule connect the complex mol-ecules into zigzag chains that propagate along [010]. The solvent water mol-ecule is partially occupied, with a refined occupancy of 0.479 (7).

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Crystal structure of (1,3-di-methyl-thio-urea-κS)tris-(tri-phenyl-phosphane-κP)silver(I) acetate.

Project description:In the mononuclear title salt, [Ag(C3H8N2S)(C18H15P)3](CH3COO), the Ag(I) ion exhibits a distorted tetra-hedral coordination sphere defined by three P atoms from three tri-phenyl-phosphane ligands and one S atom from a 1,3-di--methyl-thio-urea ligand. In the crystal, the acetate anion is linked with the complex cation via duplex N-H⋯O hydrogen bonds [graph-set motif R (2) 2(8)].

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Crystal structures of fac-tri-chlorido-tris-(tri-methyl-phosphane-?P)rhodium(III) monohydrate and fac-tri-chlorido-tris-(tri-methyl-phosphane-?P)rhodium(III) methanol hemisolvate: rhodium structures that are isotypic with their iridium analogs.

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Hydrido(prolinato-κ(2) N,O)tris-(tri-methyl-phosphane-κP)iridium(III) hexa-fluorido-phosphate.

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Tris(aceto-nitrile-?N)dichlorido(tri-phenyl-phosphane-?P)ruthenium(II) aceto-nitrile monosolvate.

Project description:In the title complex, [RuCl2(CH3CN)3(C18H15P)]·CH3CN, the coordination geometry of the Ru(II) atom is distorted octa-hedral, defined by one P atom from a tri-phenyl-phosphane ligand, three N atoms from three aceto-nitrile ligands and two Cl atoms. The three acetronitile ligands linearly bind to the Ru(II) atom, with Ru-N-C angles of 172.6?(2), 179.9?(2) and 171.4?(2)°.

| S-EPMC3684898 | biostudies-literature

catena-Poly[[(tri-phenyl-phosphane-?P)silver(I)]-?-4,4'-bi-pyridine-?(2) N:N'-[(tri-phenyl-phosphane-?P)silver(I)]-di-?-chlorido].

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| S-EPMC3684900 | biostudies-other

Crystal structure of chlorido-[1-(4-nitro-phen-yl)thio-urea-κS]bis-(tri-phenyl-phosphane-κP)silver(I).

Project description:In the title compound, [AgCl(C7H7N3O2S)(C18H15P)2], the AgI ion is in a distorted tetra-hedral coordination environment formed by P atoms from two tri-phenyl-phosphane ligands, one terminal S atom from the 1-(4-nitro-phen-yl)thio-urea ligand and a chloride ion. In the crystal, bifurcated (N-H)2⋯Cl hydrogen bonds [with graph-set motif R21(6)] connect complex mol-ecules, forming zigzag chains along [001]. These chains are linked via weak C-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (100). An intra-molecular N-H⋯Cl hydrogen bond forming an S(6) ring is also observed.

| S-EPMC5458302 | biostudies-literature

Crystal structure of chlorido-[1-(4-nitro-phen-yl)thio-urea-κS]bis-(tri-phenyl-phosphane-κP)copper(I).

Project description:The mononuclear mixed-ligand title complex, [CuCl(C7H7N3O2S)(C18H15P)2], displays a distorted tetra-hedral coordination sphere around the CuI atom, with two P atoms from two tri-phenyl-phosphane mol-ecules, one terminal S atom from a 1-(4-nitro-phen-yl)thio-urea mol-ecule and a chloride ion as ligands. An intra-molecular N-H⋯Cl hydrogen bond stabilizes the mol-ecular conformation [graph-set motif R22(6)]. In the crystal, further N-H⋯Cl hydrogen bonds connect individual mol-ecules into zigzag chains parallel to [001]. The chains are linked by weak C-H⋯O hydrogen-bonding inter-actions into a three-dimensional network.

| S-EPMC5209768 | biostudies-literature

Crystal structure of (benzene-carbo-thio-amide-κS)chloridobis-(tri-phenyl-phosphane-κP)silver(I).

Project description:In the mononuclear mixed-ligand title complex, [AgCl(C7H7NS)(C18H15P)2], the Ag(I) ion is four coordinated by one S atom of a benzene-carbo-thio-amide ligand, two P atoms of two tri-phenyl-phosphane ligands and one chloride ion, displaying a distorted tetra-hedral coordination geometry. In the crystal, pairs of N-H⋯Cl hydrogen bonds form inversion dimers. An intra-molecular N-H⋯Cl hydrogen bond is also observed.

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