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Crystal structure of fac-{5-[(hexyl-aza-nium-yl)meth-yl]-2-(pyridin-2-yl)phenyl-κ 2 N, C 1}bis-[2-(pyridin-2-yl)phenyl-κ 2 N, C 1]iridium(III) chloride

Crystal structure of fac-{5-[(hexyl-aza-nium-yl)meth-yl]-2-(pyridin-2-yl)phenyl-κ 2 N, C 1}bis-[2-(pyridin-2-yl)phenyl-κ 2 N, C 1]iridium(III) chloride

Sureemas Meksawangwong, Suwadee Jiajaroen, Kittipong Chainok, Waraporn Pinyo, Filip Kielar

Acta Crystallogr E Crystallogr Commun. 2018 Sep 14;74(Pt 10):1439-1443.

PMID: 30319796

Abstract:

The asymmetric unit of the title compound, fac-[Ir(C11H8N)2(C18H24N2)]Cl or fac-[Ir(ppy)2(Hppy-NC6)]Cl, contains two [Ir(ppy)2(ppy-NC6)](H+) cations, two Cl- anions and disordered solvent. In each complex mol-ecule, the IrIII ion is coordinated by two C,N-bidentate 2-(pyridin-2-yl)phenyl ligands and one C,N-bidentate N-[4-(pyridin-2-yl)benz-yl]hexan-1-aminium ligand, leading to a distorted fac-octa-hedral coordination environment. In the crystal, the mol-ecules are linked by N-H⋯Cl, C-H⋯π and π-π inter-actions, forming a three-dimensional supra-molecular structure. The hexyl group of one mol-ecule is disordered over two orientations with a refined occupancy ratio of 0.412 (13):0.588 (13). The acetone and hexane solvent mol-ecules were found to be highly disordered and their contribution to the scattering was masked using the solvent-masking routine smtbx.mask in OLEX2 [Rees et al. (2005 ▸). Acta Cryst. D61, 1299-1301]. These solvent mol-ecules are not considered in the given chemical formula and other crystal data.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP10025839	Iridium(III) chloride		10025-83-9	Price

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