双(甲基环戊二烯基)二(2,6—二氯苯氧基)锆的晶体和分子结构

标题化合物的晶体是单斜晶系,所属的空间群为P2_1/c,晶胞参数为:a=17.050,b=8.603,c=16.332,β=101.05°,Z=4。在PW1100四圆衍射仪上用CuKα射线在3°≤θ≤68°范围内收录了4266个独立的衍射数据,其中3802个衍射数据大于3σ(Ⅰ)。结构用重原子法和Fottrier合成法解出,经全矩阵和块对角矩阵最小二乘法修正,最后的偏离因子R=0.068。结构测定表明,分子内具有非结晶学二次旋转轴对称性,锆原子周围的二(甲基环戊二烯基)和二氧原子构戍一个畸变的四面体配位。

The Crystal and Molecular Structure of Bis (Methyl Cyclopentadienyl)-Bis(2, 6-Dichloropenoxy) Zirconium

Using Patterson synthesis the crystal and molecular structures of the title compound have been determined from single crystal X-ray analysis. It belongs to the monoclinic system. The space group is P21/c. The Crystal parameters are as follows, a = 17.050, b = 8.603, c=16.332A, β = 101.05°, and there are four molecules in the unit cell (Z = 4). Using the full matrix (isotropic temperature factors for the non-hydrogen atoms) and block diagonal (anisotro-pic temperature factors for the non-hydrogen and isotropic for the hydrogen atoms) least squares method all atomic parameters were refined to give a final R value of 0.068. Within each molecule there is a non-crystallographic twofold axis, which lies on the (010) plane through the Zr atom parting the molecule into two similar halves. Dimethylcyclopentadienyl and di-oxygen atoms around the zirconium atom form a pseudotertrahedron.