The correct assignment of stereochemistry in di-μ-dichlorido-bis{bis[2-(5-benzylsulfonyl)-3-fluoro-2-(pyridin-2-yl)phenyl-κ2N,C1]iridium(III)} toluene monosolvate

Abstract

The title complex, [Ir2(C18H13FNO2S)4Cl2]·C7H8, was crystallized from dichloromethane solution under a toluene atmosphere. It is a dimeric complex in which each of the two Ir(III) centres is octahedrally coordinated by two bridging chloride ligands and by two chelating cyclometalated 2-(4-benzylsulfonyl-2-fluorophenyl)pyridine ligands. The crystal structure analysis unequivocally establishes the trans disposition of the two cyclometalated ligands bound to each Ir(III) centre, contrary to our previous hypothesis of a cis disposition. The latter was based on the (1)HNMR spectra of a series of dimeric benzylsulfonyl-functionalized dichloride-bridged iridium complexes, including the compound described in the present work [Ragni et al. (2009). Chem. Eur. J. 15, 136-148]. The toluene solvent molecules, embedded in cavities in the crystal structure, are highly disordered and could not be modelled successfully; their contribution was removed from the refinement using the SQUEEZE routine in the program PLATON [Spek (2009). Acta Cryst. D65, 148-155].