论文部分内容阅读
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 of the title compound is monoclinic and belongs to the space group P2_1 / c. The unit cell parameters are a = 17.050, b = 8.603, c = 16.332, β = 101.05 ° and Z = 4. On the PW1100 four-circular diffractometer, 4266 independent diffraction data were recorded with CuKα radiation in the range of 3 ° ≤θ≤68 °, among which 3802 diffraction data were larger than 3σ (Ⅰ). The structure was solved by heavy atom method and Fottrier synthesis method, and corrected by the least square method of full matrix and block diagonal matrix. The final deviation factor was R = 0.068. The structure determination shows that there is a non-crystallographic secondary axis of rotation symmetry in the molecule, and a distorted tetrahedral coordination of di (methylcyclopentadienyl) and dioxygen atoms around the zirconium atom.