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.
Highlights
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 ClÀ anions and disordered solvent
The IrIII ion is coordinated by two C,N-bidentate 2-(pyridin-2-yl)phenyl ligands and one C,Nbidentate N-[4-(pyridin-2-yl)benzyl]hexan-1-aminium ligand, leading to a distorted fac-octahedral coordination environment
The molecules are linked by N—HÁ Á ÁCl, C—HÁ Á Á and – interactions, forming a threedimensional supramolecular structure
Summary
Luminescent iridium complexes have attracted a significant amount of interest over the past decades as they have been shown to possess potential for use in a number of applications such as in organic-light emitting devices (OLED), cellular imaging and photoredox catalysis (You, 2013; You & Nam, 2012; Konig, 2017; Caporale & Massi, 2018). & Zysman-Colman, 2013; Zanoni et al, 2015; Thorp-Greenwood et al, 2012) This is significantly longer than for fluorescence from organic fluorophores, a benefit for imaging applications, yet much shorter than phosphorescence lifetimes of organic phosphors, which is important for OLED applications. From 2.010 (6) to 2.036 (5) Aand 2.105 (5) to 2.144 (4) A , respectively, whereas the bond angles in the [IrN3C3] octahedral core vary from 79.1 (2) to 172.1 (2) These structural features are typical of related iridium(III) complexes containing C,N-donor set ligands (Steunenberg et al, 2012). The current molecule is isostructural with the butyl equivalent and displays similar packing and voids (see Refinement section) in the solid state Full details of this structure have been published by Sansee et al (2016)
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