Structural studies of carbene complexes: The crystal structure of the secondary carbene complex RuI 2[CHN(CH 3)( p-CH 3C 6H 4)](CO)(CN- p-CH 3C 6H 4)(P(C 6H 5) 3)

Abstract

Crystal and molecular structures of the title compound have been determined from a three-dimensional X-ray analysis using diffractometer data. The crystals are triclinic, space group P 1 , with Z = 2 in a unit cell of dimensions a = 11.640(1), b = 10.9139(8), c = 16.587(2) Å, α = 87.983(5), β = 99.670(6), λ = 62.250(5)°. Full matrix least squares refinement has given a final R-factor of 0.043 for 2726 reflections for which I > 2σ( I). The crystal structure consists of discrete molecules of neutral complex together with water molecules which are hydrogen bonded into pairs [O ⋯ O separation 2.60 Å]. 0The (H 20) 2 units do not hydrogen bond to any other atoms. The ruthenium coordination is octahedral with trans carbene and isocyanide, cis iodides, and cis phosphine and carbonyl ligands. The Ru-donor distances are 2.776(2) [I trans to -PPh 3], 2.782(1) [I trans to -CO], 2.342(4) [PPh 3], 1.855(15) [CO], 2.046(15) [C(carbene)], and 1.998(16) Å [C(isocyanide)]. The bond lengths are discussed in terms of the trans effects of the ligands. The C(carbene)-N distance is 1.26(2) Å and the Ru—C(carbene)—N angle is 141.5(5)°.