Structure of bis(triphenylphosphine)(tetrachlorodiazocyclopentadiene)chloroiridium(I) toluene solvate, IrCl(N2C5Cl4)(P(C6H 5)3)2·C7H8

Article abstract of DOI:10.1021/ic50207a024

The structure of bis(triphenylphosphine)(tetrachlorodiazocyclopentadiene)chloroiridium(I) toluene solvate, IrCl(N₂C₅Cl₄)(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_2h⁵-P2¹/c with four formula units in a unit cell of dimensions a = 12.136 (4) A?, b = 24.276 (15) A?, c = 17.849 (7) A?, β = 121.13 (2)°, ρ_obsd = 1.56 (3) g/cm³, and ρ_calcd = 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 N₂C₅Cl₄ is trans to Cl(1), Cl(1)-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) A? and angles of 108.1 (16)°. Some important molecular parameters are Ir-N(1) = 1.824 (6) A?, N(1)-N(2) = 1.163 (7) A?, N(2)-C(1) = 1.347 (9) A?, Ir-Cl(1) = 2.297 (2) A?, Ir-P(1) = 2.338 (2) A?, and Ir-P(2) = 2.350 (2) A?.