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. 2017 Jan 27;73(Pt 2):273-277.
doi: 10.1107/S2056989017000809. eCollection 2017 Feb 1.

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

A K Fazlur Rahman  1 , Miles Wilklow-Marnell  1 , William W Brennessel  1 , William D Jones  1
Affiliations

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

A K Fazlur Rahman et al. Acta Crystallogr E Crystallogr Commun. .

Abstract

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.

Keywords: 1,5-cyclo­octa­diene; crystal structure; five-coordinate complex; iridium.

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Figures

Figure 1
Figure 1
Reaction scheme showing the formation of the mixture of [Ir(cod)(μ-Cl)]2 and IrCl(cod)2. As the ethanol is removed under vacuum the solution becomes rich in cod, which drives the formation of IrCl(cod)2. Loss of cod regenerates the dimer.
Figure 2
Figure 2
The mol­ecular structure of IrCl(cod)2, with displacement ellipsoids drawn at the 50% probability level.
Figure 3
Figure 3
Lettering scheme used for bonds in Table 2 ▸. Letters A–D are the mid-points of the C=C bonds. In cases of cyclo­dienes, consecutive letters A, B and/or C, D are on the same ligand; axial ligand X is SnR 3 or Cl.
Figure 4
Figure 4
Pseudo-hexa­gonal arrangement of rows of mol­ecules aligned along [010].
See this image and copyright information in PMC

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