CRYSTAL-STRUCTURE OF ENANTIOMERICALLY PURE BIS(DIMETHYLBICYCLOOCTYLCYCLOPENTADIENYL) ZIRCONIUM DICHLORIDE

The enantiomerically pure C-2-symmetrical (DMeBCOCp)2(Z)rCl(2) complex (+)-3 was synthesized from enantiomerically pure (-)-DMeBCOCp ligand (-)-L. Zirconocene (+)-3 was recrystallized from toluene to provide single crystals suitable for X-ray diffraction. The unit cell contained two conformationally similar molecules in the monoclinic space group P2(1) (#4), a=7.288(4)Angstrom, b=18.980(2)Angstrom, c=17.612(3) Angstrom, beta=91.43(2)degrees, V=2436(1)Angstrom(3), Z=4. Of the 7247 unique reflections, 5691 observed reflections (3 sigma or greater) were refined to give a final R=0.048 and Rw=0.061. The cyclopentadienyl substituents are arranged in a roughly C-2-symmetrical orientation and the cyclopentadienyl carbons are close to a synclinal orientation.