C27H34N2O4CIRh molekülünün kristalografik incelemeleri

ABSTRACT Molecular and crystal structure of, 'U3-Bis(2,4-dimeÖK)î^henyl)imidazolidin-2- ylidenechloro(l,5-cyclooctadiene)rhodium(I)", (C21HuN204ClRh), has been determined by single crystal X-ray diffraction method. Crystallographic data for C^H^NfifilRh: Triclinie, P-l, a=9.7642(12)Â, ö = 11.1914(ll)Â, c=13.0102(14)Â, 1 = 2, £>x=1.531(gW), //(MoKa)=0. 809mm"1, V=1277.59(71) Â3, Fm= mi. 9, Ri = 0.041, wR2 = 0.091, GOF=1.025, Ap^ = -0.537 e/Â3, Ap^ = 0.576 e/Â3, (A/o-)nBBt= 0.087. The crystal structure was solved by Patterson method. Using full matrix least-square and difference-Fourier methods, the 316 atomic parameters were refined to a final R= 0.041 for 2983 reflections with 7>2er(/). The non-hydrogen atoms were refined anisotropically. The four atoms, Rhl, Cll, C20 and C21 form a plane; also the carbene ligand is nearby planar. The angle between the carbene heterocycle and the coordination plane is 89.8(4)°. Because of the trans influences of the chelating ligand the bond distances of the Rh- C20 and Rh-C21 are shorter than the Rh-C24 and Rh-C25. Metal-C(carbene) bond length is virtually the same as Metal-C(hydrocarbyl) bonds. The C(carbene)-N bond lengths is significantly shorter than the other C-N bond lengths present in the complex and is possibly indicative of greater partial double bond character in these C(carbene)-N bonds due to partial electron donation by nitrogen to the carbene carbon. Cl-Rh-C^^^ angle 90.0(1)°. The imidazole heterocycle makes dihedral angles of 76.8(3)° and 77.3(3)° with the methoxyphenyl ring planes, respectively. In addition the dihedral angle between two methoxyphenyl ring planes is 29.3(2)°. And the crystal structure is stabilized by two weak intermolecular hydrogen bond of the C-H....Cltype.