Structure of bis(triphenylphosphine)(tetrachlorodiazocyclopentadiene)chloroiridium(I) toluene solvate, IrCl(N₂C₅C_l4)(P(C₆H₅)₃)₂•C₇H₈

The structure of bis(triphenylphosphine) (tetrachlorodiazocyclopentadiene)chloroiridium(I) toluene solvate, IrCl- (N₂C₅C_l4)(PPh₃)₂•C₇H₈, has been determined crystallographically and consists of discrete molecules of the neutral diazo complex and solvent. The complex crystallizes from toluene-hexane in the monoclinic space group C_2k ⁵-P2₁/c with four formula units in a unit cell of dimensions a = 12.136 (4) Å, b = 24.276 (15) Å, c= 17.849 (7) Å, β = 121.13 (2)°, p_obsd = 1.56 (3) g/cm³, and = = 1.584 g/cm3. The structure was solved by Patterson methods. Least-squares refinement has led to a final value of the conventional R index of 0.048 based on 5704 reflections. This complex of iridium(I) possesses square-planar geometry with trans phosphine ligands, P(1)-Ir-P(2) = 176.46 (7)° the neutral diazo ligand N₂C₅C₁₄ is trans to Cl(1), Cl(l)-Ir-N(1) = 172.72 (19)°, and possesses the singly bent geometry Ir-N(1)-N(2) = 174.6 (6)° and N(1)-N(2)-C(1) = 141.2 (7)°. The substituted cyclopentadiene ring displays regular planar geometry with average C-C distances of 1.39 (2) Å and angles of 108.1 (16)°. Some important molecular parameters are Ir-N(1) = 1.824 (6) Å, N(1)-N(2) = 1.163 (7) Å, N(2)-C(1) = 1.347 (9) Å, Ir-Cl(1) = 2.297 (2) Å, Ir-P(1) = 2.338 (2) Å, and Ir-P(2) = 2.350 (2) Å.