Structural Studies of (π-C5H5)2MX2 Complexes and their Derivatives. The Structure of Bis(π-cyclopentadienyl)titanium Dichloride

Abstract

The crystal and molecular structure of bis(π-cyclopentadienyl)titanium dichloride, (C5H5)2TiCl2, has been determined from three dimensional X-ray data. The crystals are triclinic with a = 7.882(5), b = 19.478(10), c = 12.156(9) Å, α = 90.46(2), β = 102.58(2), γ = 143.49(2)°. Intensity data (3742 reflections above background) were collected by the θ–2θ scan method using an automated counter diffractometer. The structure was refined in space group [Formula: see text] by block-diagonal least squares methods to a conventional R of 0.032. Since Z = 4, there are two symmetry independent molecules per unit cell. However, these two molecules are almost identical structurally. The coordination about the titanium atom formed by the two chlorine atoms and the centroids of the cyclopentadiene rings is that of a distorted tetra hedron. The average Ti—Cl bond distance is 2.364(3) Å and Ti—Cp—(centroid) 2.058 Å The C—C distances vary from 1.339(11) to 1.419(9) Å. The structural results are compared to those for similar type molecules.