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

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ABSTRACT

The title complex, [IrCl3(C4H8S)3], was prepared according to a literature method. A suitable crystal was obtained by diffusion of pentane into a di­chloro­methane solution and analyzed by single-crystal X-ray diffraction at 100 K. The title complex is isotypic with mer-tri­chlorido­tris­(tetra­hydro­thio­phene-κS)rhodium(III). However, the orientation of the tetra­hydro­thio­phene rings is different from an earlier report of mer-tri­chlorido­tris­(tetra­hydro­thio­phene-κS)iridium(III) deposited in the Cambridge Structural Database. The IrS3Cl3 core shows a nearly octa­hedral structure with various bond angles within 1–2° of the perfect 90 or 180° expected for an octa­hedron. The structure of the title compound is compared with the previous iridium complex as well as the rhodium and other octa­hedral metal tris-tetra­hydro­thio­phene 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.

No MeSH data available.


Displacement ellipsoid plot (50% probability) of mer-tri­chlorido­tris(tetra­hydro­thio­phene-κS)iridium(III) (CCDC 1495966).
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fig1: Displacement ellipsoid plot (50% probability) of mer-tri­chlorido­tris(tetra­hydro­thio­phene-κS)iridium(III) (CCDC 1495966).

Mentions: mer-Tri­chlorido­tris­(tetra­hydro­thio­phene-κS)iridium(III) (CCDC refcode 1495966) crystallizes in the P21/n space group with one mol­ecule in the asymmetric unit (Fig. 1 ▸). The core structure (heavy atoms around the iridium) is very close to rigorous octa­hedral geometry with the largest angular variation [Cl1—Ir1—Cl33, 177.35 (3)°] being less than 2.7° from ideal linearity.


mer -Tri ­ chlorido ­ tris ­ (tetra ­ hydro ­ thio ­ phene- κ S )iridium(III): preparation and comparison with other mer -tri ­ chlorido ­ tris ­ (tetra ­ hydro ­ thio ­ phene- κ S )metal complexes
Displacement ellipsoid plot (50% probability) of mer-tri­chlorido­tris(tetra­hydro­thio­phene-κS)iridium(III) (CCDC 1495966).
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5120713&req=5

fig1: Displacement ellipsoid plot (50% probability) of mer-tri­chlorido­tris(tetra­hydro­thio­phene-κS)iridium(III) (CCDC 1495966).
Mentions: mer-Tri­chlorido­tris­(tetra­hydro­thio­phene-κS)iridium(III) (CCDC refcode 1495966) crystallizes in the P21/n space group with one mol­ecule in the asymmetric unit (Fig. 1 ▸). The core structure (heavy atoms around the iridium) is very close to rigorous octa­hedral geometry with the largest angular variation [Cl1—Ir1—Cl33, 177.35 (3)°] being less than 2.7° from ideal linearity.

View Article: PubMed Central - HTML - PubMed

ABSTRACT

The title complex, [IrCl3(C4H8S)3], was prepared according to a literature method. A suitable crystal was obtained by diffusion of pentane into a di­chloro­methane solution and analyzed by single-crystal X-ray diffraction at 100 K. The title complex is isotypic with mer-tri­chlorido­tris­(tetra­hydro­thio­phene-κS)rhodium(III). However, the orientation of the tetra­hydro­thio­phene rings is different from an earlier report of mer-tri­chlorido­tris­(tetra­hydro­thio­phene-κS)iridium(III) deposited in the Cambridge Structural Database. The IrS3Cl3 core shows a nearly octa­hedral structure with various bond angles within 1–2° of the perfect 90 or 180° expected for an octa­hedron. The structure of the title compound is compared with the previous iridium complex as well as the rhodium and other octa­hedral metal tris-tetra­hydro­thio­phene 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.

No MeSH data available.