STRUCTURE OF CHLORODICARBONYLBIS(TRIPHENYLPHOSPHINE)IRIDIUM(I)-BENZENE, IRCL(CO)2(P(C6H5)3)2.C6H6

The structure of chlorodicarbonylbis(triphenylphosphme)iridium(I)-benzene, IrCl(CO)2(P(C6H6)3)2.C6H6, has been determined from three-dimensional X-ray data collected by counter methods. The compound crystallizes with four formula units in space group C2h5-P21/c of the monoclinic system in a cell of dimensions a = 18.019 (4) Å, b = 12.240 (4) Å, c = 18.237 (6) Å, and ² = 102.51 (1)°. The measured density of 1.51 (1) g/cm3 agrees well with the calculated value of 1.50 g/cm3. The benzene molecule is well separated from the iridium atom. The coordination about iridium is that of a trigonal bipyramid, with trans phosphines at the apices. Partial disorder among the chlorine atom and carbonyl groups in the equatorial plane precludes a precise determination of all features of the molecular structure. Nevertheless, the fact that the coordination about iridium in this complex is very different from that in the isoelectronic IrCl(CO)(XO)(P(C6H5)3)2 + cation has been established. The conventional R factor for the 1657 independent reflections above background is 0.093. © 1969, American Chemical Society. All rights reserved.