摘要
用X射线晶体结构分析方法测定了分子Nd·(η~5-C_5H_5)_3·OC_4H_6的晶体结构。晶体属于单斜晶系,空间群为P2_1/n,晶胞参数α=8.429(9)(?)、b=24.637(9)(?)、c=8.276(4)(?),β=101.52(5)°,Z=4,V=1683.8(?)~3,Dc=1.61g/cm^3,F(0,0,0)=812。用重原子方法确定结构并使用最小二乘法对1728个独立可观察行射点进行修正得到R=0.038,结果表明Nd—C(η~5)的平均键长是2.766(?)。整个分子可以用一个四面体描述,这个四面体是以三个碳五员环的中心和一个氧原子分别为顶点而形成的。
The Crystal and molecular structure of Nd. (η_5-C_5H_5)_3·OC_4H_6 is determined by X-ray diffraction technique. The title compound crystallizes in the monclinic system space group P2_(?)/n with cell dimensions: α=8.429(9)(?), b=24.637(9)(?), c=8.276(4)(?), β=101.52(5)°, Z=4, V=1683. 8(?)~3, D=1.61g/cm^3, F(0,0,0)=812. The stucture has been determined by the heavy atom method and refined by full matrix least-squares procedures to an, R factor of 0.038 based on 1728 independent observabte reflections. The results showed that the average Nd-C(η~5) bond distance is 2.766(?). The geometry around the neodymium atom in this structure can be described as a tetrahedroid, with the centers of the three cyclopentadienyl rings and an oxygen atom forming the apices of the tetrahedron. The compound Nd·(η~5-C_5H_5)_3·OC_4H_6 is a neutral monomer.
关键词
稀土元素
有机化合物
晶体结构
crystal molecul structure Nd·(η~5-C_5H_5)_3·OC_1H_6. heav-atom method, tetrahedroid.