The crystal and molecular structure of sym-trans-DI-μ-acetatobis[o-(t)-butyl-o-tolylphosphino)benzyl]dipalladium-(II) a complex formed by an internal metallation reaction

The structure of Pd(OAc){CH₂C₆H₄P-t-Bu(o-tolyl)}]₂ has been determined from three dimensional X-ray diffractometer data. The compound crystallizes in the space group P , Z = 2, with a reduced triclinic unit cell a = 12.989, b = 15.643, c = 20.325 Å, α = 130.85, β = 117.91, γ = 94.08°. A least squares refinement of atomic positional and thermal parameters, based on 5436 observed reflections has converged to discrepancy indices, R₁ and R₂, of 0.044 and 0.058.The structure consists of independent dimeric molecules packed with cyclohexane molecules of crystallization. o-(t-butyl-o-tolylphosphino)benzyl]palladium(II) fragments are bridged by the two acetate groups so that each palladium has a slightly distorted planar coordination; the molecule has approximate C₂ symmetry with a Pd…Pd non-bonding distance of 3.413(1) Å. The mean Pd-P and Pd-C bond lengths are 2.204(2) and 2.033(5) Å respectively, other mean distances being Pd-O 2.13(1), C-C(methyl) 1.497(4), O-C(acetate) 1.247(6). C-C(benzyl) 1.497(7) Å. The solvated cyclohexane molecules are disordered.