Rl. Halterman et Zl. Chen, CRYSTAL-STRUCTURE OF ENANTIOMERICALLY PURE BIS(DIMETHYLBICYCLOOCTYLCYCLOPENTADIENYL) ZIRCONIUM DICHLORIDE, Journal of organometallic chemistry, 503(1), 1995, pp. 53-57
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 si
ngle crystals suitable for X-ray diffraction. The unit cell contained
two conformationally similar molecules in the monoclinic space group P
2(1) (#4), a=7.288(4)Angstrom, b=18.980(2)Angstrom, c=17.612(3) Angstr
om, beta=91.43(2)degrees, V=2436(1)Angstrom(3), Z=4. Of the 7247 uniqu
e reflections, 5691 observed reflections (3 sigma or greater) were ref
ined to give a final R=0.048 and Rw=0.061. The cyclopentadienyl substi
tuents are arranged in a roughly C-2-symmetrical orientation and the c
yclopentadienyl carbons are close to a synclinal orientation.