Abstract
In the title compound, [Ir(C11H8N)2(C28H20N8)](PF6)3·3CH3CN or [Ir(III)(ppy)2{(2-pym)2qpy(2+)}](PF6)3·3CH3CN (ppy = deprotonated 2-phenyl-pyridine, pym = pyrimidyl and qpy = 4,4':2',2'':4'',4'''-quaterpyrid-yl), the Ir(3+) cation is coordinated by two C atoms and four N atoms in a slightly distorted octa-hedral geometry. The asymmetric unit consists of one complex trication, three hexa-fluorido-phosphate anions and three aceto-nitrile solvent mol-ecules. The average Ir-C distance is 2.011 (14) Å, the average Ir-N(ppy) distance is 2.05 (6) Å and the average Ir-N(qpy) distance is longer at 2.132 (10) Å. The dihedral angles within the 4,4'-bipyridyl units are 31.5 (6) and 23.8 (7)°, while those between the 2-pym and attached pyridyl rings are rather smaller, at 11.7 (9) and 7.1 (9)°. The title compound was refined as a two-component inversion twin.
Highlights
Cation is coordinated by two C atoms and four N atoms in a slightly distorted octahedral geometry
We report here a related new compound and what appears to be the first X-ray crystal structure determination of an iridium complex containing a qpy-based ligand
RuII complexes of (2-pym)2qpy2+ and related ligands show interesting non-linear optical (NLO) properties (Coe et al 2005)
Summary
Iridium complexes of cyclometalating ligands have been studied widely, mainly due to their interesting photophysical properties (Flamigni et al, 2007; You & Nam, 2012; Ladouceur & Zysman-Colman, 2013). Ladouceur et al, 2010; Zhao et al, 2010; Constable et al, 2013; Schneider et al, 2014). Such compounds containing ligands with pyridinium substituents are scarce, and the only ones reported to our knowledge are the complex salts [IrIII(C–N)2(Me2qpy2+)][PF6]3 (L–L = ppy or benzo[h]quinoline) (Ahmad et al, 2014). We report here a related new compound and what appears to be the first X-ray crystal structure determination of an iridium complex containing a qpy-based ligand. View of the molecular components of (I) (50% probability displacement ellipsoids)
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