Crystal and molecular structure of trans-pentafluorophenylcarbonylbis(triphenylphosphine)iridium(I)
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The crystal structure of Zrani-pentafluorophenylcarbonylbis(triphenylphosphine)iridium(I), C6F5[(C6H5)3P]2IrCO, was determined by conventional Patterson, Fourier, and least-squares refinement techniques. The complex crystallizes in the monoclinic system, space group P21/c with a = 10.994 (3) Å, b = 13.459 (2) Å, c = 26.187 (6) Å, β = 108.49 (3)°, and Z = 4. Intensity data (2145 reflections above background) were collected by the θ-2θ scan method out to 2θmax = 60° (Mo Kα) using a CAD-4 automated diffractometer. The final values of RF and RWF were 0.0394. Only the Ir atom, the atoms in its coordination sphere, and the carbon atoms of the pentafluorophenyl ring were refined anisotropically. The coordination about the iridium atom is slightly distorted square planar. The two phosphorus atoms are situated slightly above the best fit mean plane formed by the metal atom and the atoms bonded to it. Likewise the two carbon atoms in the coordination sphere are slightly below this plane. The iridium atom lies slightly above the line joining the two carbon atoms bonded to it but a little below the mean plane. Important bond distances are as follows: Ir-P, 2.305 (5) and 2.326 (4) Å; Ir-C(CO), 1.891 (17) Å; C-O, 1.137 (22) Å; Ir-C(C6F5), 2.090 (16) Å. The value of this latter bond indicates that extensive π overlap between the Ir atom and the pentafluorophenyl carbon atom, with consequent reduction of electron density of the metal atom, does not occur. Therefore, the reduced reactivity of the subject complex toward oxidative addition reactions must stem from other causes. © 1975, American Chemical Society. All rights reserved.
author list (cited authors)
Clearfield, A., Gopal, R., Bernal, I., Moser, G. A., & Rausch, M. D.