Abstract
The title compound bis(2-phenylpyridine-C,N’)-bis(acetonitrile)iridium(III)hexafluorophosphate, a six-coordinate iridium(III) complex, crystallizes in the P-1 space group. Iridium is in a distorted octahedral (n = 6) coordination with the N,C’ atoms of two phenylpyridine and the N atoms of two acetonitrile ligands. The peculiarity of this structure is that three independent moieties of the title compound and three PF6− anions, to counterbalance the charge, are observed in the asymmetric unit and this is a rather uncommon fact among the Cambridge Crystallographic Database (CSD) entries. The three couples are almost identical conformers with very similar torsional angles. The packing, symmetry, and space group were accurately analyzed and described also by means of Hirshfeld surface analysis, which is able to underline subtle differences among the three anion/cation couples in the asymmetric unit. The driving force of the packing is the clustering of the aromatic rings and the maximization of acetonitrile:PF6− interactions. The asymmetry of the cluster is the cause of the unusual number of moieties in the asymmetric unit.
Highlights
The metallation reactions of organic nitrogen compounds with iridium(III) to form a metal-carbon bond have been widely reported [1,2,3,4]
We present in this study a structure obtained by serendipity; the newly synthesized complex
A number of studies on with molecular interactions to explain different that could be behind the crystallization multiple moleculeshave in thetried asymmetric unit.the
Summary
The metallation reactions of organic nitrogen compounds with iridium(III) to form a metal-carbon bond have been widely reported [1,2,3,4]. The use of cyclometalated ligands enables the formation of neutral or mono-cationic Ir(III) complexes which are advantageous for lighting technologies [5,6,7,8]. In these complexes, the 2-phenylpyridine loses one proton and coordinates to a metal ion through the carbon and nitrogen atoms, forming a five-membered chelate ring. The [(C∧ N) Ir(μ-Cl)]2 is typically employed, as a precursor, to obtain the corresponding [(C∧ N) Ir(N∧ N)2 ]+ complexes by reaction with (N∧ N) general ligands such as bipyridine, phenanthroline, etc
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