Crystal structure of (2,2′-bipyridyl)[2,6-bis(1-butyl-1H-benzimidazol-2-yl)pyridine]chloridoiridium(III) trifluoromethanesulfonate

Abstract

The title complex compound, [Ir(C27H29N5)Cl(C10H8N2)](CF3SO3)2, was synthesized for a study of iridium(III)/periodate redox systems in water. The coordination geometry of the complex can be best described as distorted octahedral, with an r.m.s. deviation of 8.8 (8)% from ideal octahedral rectangular geometry. In the crystal, C—H...O and C—H...F interactions between the complex cation and the trifluoromethanesulfonate anions are observed, as well as a C—H...Cl intermolecular interaction between neighboring complex cations. In addition, the benzimidazole ring systems display parallel-displaced π–π stacking with centroid–centroid distances of 3.585 (3)–3.907 (3) Å. One of the two trifluoromethanesulfonate anions is disordered over two orientations with an occupancy ratio of 0.582 (6):0.418 (6). The title complex was characterized using FT–IR, cyclic voltammetry/rotating disc electrode polarography, fluorescence spectrometry, high resolution mass spectrometry, CHN elemental analysis and 1H NMR spectroscopy.

Keywords

• crystal structure
• iridium complex
• 2,6-bis(N-butylbenzimidazol-2′-yl)pyridine
• 2,2′-bipyridine
• π–π interactions