Crystal structure of (2,2'-bipyrid-yl)[2,6-bis-(1-butyl-1 H-benzimidazol-2-yl)pyridine]-chlorido-iridium(III) tri-fluoro-methane-sulfonate

Victoria I Smith; Mohammad Nozari; Matthias Zeller; Anthony W Addison

doi:10.1107/S205698901700010X

Crystal structure of (2,2'-bipyrid-yl)[2,6-bis-(1-butyl-1 H-benzimidazol-2-yl)pyridine]-chlorido-iridium(III) tri-fluoro-methane-sulfonate

Acta Crystallogr E Crystallogr Commun. 2017 Jan 10;73(Pt 2):127-132. doi: 10.1107/S205698901700010X. eCollection 2017 Feb 1.

Authors

Victoria I Smith¹, Mohammad Nozari¹, Matthias Zeller², Anthony W Addison¹

Affiliations

¹ Department of Chemistry, Drexel University, 3141 Chestnut St., Philadelphia, PA, 19104, USA.
² Department of Chemistry, Youngstown State University, One University Plaza, Youngstown, OH 44555-3663, USA.

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 octa-hedral, with an r.m.s. deviation of 8.8 (8)% from ideal octa-hedral rectangular geometry. In the crystal, C-H⋯O and C-H⋯F inter-actions between the complex cation and the tri-fluoro-methane-sulfonate anions are observed, as well as a C-H⋯Cl inter-molecular inter-action 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 tri-fluoro-methane-sulfonate 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: 2,2′-bipyridine; 2,6-bis(N-butylbenzimidazol-2′-yl)pyridine; crystal structure; iridium complex; π–π interactions.