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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 JS, Grieb AW - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: 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 isothiocyanate group are compared with other metal-complexed phenyl iso-thio-cyanates, as well as with examples of uncomplexed aryl iso-thio-cyanates.

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Affiliation: Department of Chemistry 0212, Virginia Tech, Blacksburg, VA 24061, USA.

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 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 isothiocyanate group are compared with other metal-complexed phenyl iso-thio-cyanates, as well as with examples of uncomplexed aryl iso-thio-cyanates.

No MeSH data available.


Displacement ellipsoid drawing of the title compound. Ellipsoids are drawn at the 50% probability level and hydrogen atoms are omitted for clarity.
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fig1: Displacement ellipsoid drawing of the title compound. Ellipsoids are drawn at the 50% probability level and hydrogen atoms are omitted for clarity.

Mentions: The molecule of the title iridium compound has a distorted octa­hedral coordination sphere with three PMe3 ligands arranged in a meridional geometry, a chloride ion cis to all three PMe3 groups and the phenyl iso­thio­cyanate bonded in an η2 fashion to the C and S atoms (Fig. 1 ▶). The C atom is trans to the chloride ion and the S atom is significantly off from an ideal octa­hedral geometry [the P2—Ir1—S1 angle is 144.51 (5)° instead of the expected angle near 180°].


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

Merola JS, Grieb AW - Acta Crystallogr Sect E Struct Rep Online (2014)

Displacement ellipsoid drawing of the title compound. Ellipsoids are drawn at the 50% probability level and hydrogen atoms are omitted for clarity.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257346&req=5

fig1: Displacement ellipsoid drawing of the title compound. Ellipsoids are drawn at the 50% probability level and hydrogen atoms are omitted for clarity.
Mentions: The molecule of the title iridium compound has a distorted octa­hedral coordination sphere with three PMe3 ligands arranged in a meridional geometry, a chloride ion cis to all three PMe3 groups and the phenyl iso­thio­cyanate bonded in an η2 fashion to the C and S atoms (Fig. 1 ▶). The C atom is trans to the chloride ion and the S atom is significantly off from an ideal octa­hedral geometry [the P2—Ir1—S1 angle is 144.51 (5)° instead of the expected angle near 180°].

Bottom Line: 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 isothiocyanate group are compared with other metal-complexed phenyl iso-thio-cyanates, as well as with examples of uncomplexed aryl iso-thio-cyanates.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry 0212, Virginia Tech, Blacksburg, VA 24061, USA.

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 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 isothiocyanate group are compared with other metal-complexed phenyl iso-thio-cyanates, as well as with examples of uncomplexed aryl iso-thio-cyanates.

No MeSH data available.