α-邻氟代苯基二茂铁甲醇的晶体和分子结构

Crystal and Molecular Structure of α-(o-Fluophenyl) Ferrocenylcarbinol

邻氟代苯基二茂铁甲醉。[C_5H_5FeC_5H_4CHOH)C_6H_4F]的深黄色片状晶体,属单斜晶系,空间群P^2_1/n,晶胞参数:a=11.647(2),b=20.185(5),c=11.700(4)A,β=96.77(4)°,v=2731.4A^3,Z=8,D_c=1.508g/cm^3在CAD-4四园单晶衍射仪上,用M_oK_a射线收集衍射数据。在PDP 11/34计算机上用SDP程序求解结构。用Patterson函数法和直接法求出Fe原子坐标,用差值Fourier合成找出其他非氢原子坐标,经各向异性全矩阵最小二乘修正后,偏离因子R=0.051文中对独立区两个分子的排布及分子的立体构型作了讨论。

The crystal and moleculer structure of the title compound was determined by x—ray analysis. The crystal is monolinc, belonging to space group P2_1/n with cell dimensions a=11.647(2), b=20.185(5), c=11.700(4)A, β=96.77(4), Z=8. The diffracted intensities were collected on a CAD—4 diffractometer with MoK. radiation in the rage of 2<20<50. the structure was solved by Patterson method and direct method, and difference Fourier synthesis, refined by full—matrix least—squares procedure to the discrepency factor R=0.051. There are two a— (o—Fluophenyl)ferrocenylcarbinole molecules in an asymmetric unit. The geometrical features of the molecules as well as the characteristics of the molecular packing in the unit cells are considerd.