title: Crystal structure of [1,1'''-bis-(pyrimidin-2-yl)-4,4':2',2'':4'',4'''-quaterpyridine-1,1'''-diium-κ(2) N (1'),N (1'')]bis-[2-(pyridin-2-yl)phenyl-κ(2) N,C (1)]iridium(III) tris-(hexa-fluorido-phosphate) aceto-nitrile tris-olvate.
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.
authors.affiliation: School of Chemistry, University of Manchester, Manchester M13 9PL, England.
authors.forename: Benjamin J
authors.initials: BJ
authors.lastname: Coe
authors.affiliation: Manchester Institute of Biotechnology, Faculty of Life Sciences, University of Manchester, 131 Princess Street, Manchester M1 7DN, England.
authors.forename: Martyn K
authors.initials: MK
authors.lastname: Peers
authors.affiliation: School of Chemistry, University of Manchester, Manchester M13 9PL, England.
authors.forename: James
authors.initials: J
authors.lastname: Raftery
authors.affiliation: Manchester Institute of Biotechnology, Faculty of Life Sciences, University of Manchester, 131 Princess Street, Manchester M1 7DN, England.
authors.forename: Nigel S
authors.initials: NS
authors.lastname: Scrutton
keywords: 4,4′:2′,2′′:4′′,4′′′-quaterpyridyl ligand; crystal structure; cyclo­metalated; iridium(III)