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二茂铁基邻位和间位氯苯基甲醇(O.m-ClC_6H_4CHOHC_5H_4FeC_5H_5)皆为橙黄色晶体。二茂铁基间位溴苯基甲醇(m-BrC_5H_4CHOHC_5H_4FeC_5H_5)为金黄色晶体(以下为晶体(Ⅰ)、(Ⅱ)和(Ⅲ))。三种晶体的空间群分别为P_1~2/c,P_1~1/n,P_1~2/n,晶胞中都含有四个分子。它们的晶胞参数分别为:在室温下晶体用Enraf-Nonius CAD-4衍射仪收集衍射强度数据(M_cK_a),用Patterson函数法解出Fe,x(x=Cl,Br)原子坐标,其他非氢原子坐际用差值Fourier合成得出,各原子坐标及热参数经全矩阵最小二乘修正,对2124,2026和2019个独立衍射点[1≥3σ(Ⅰ_0)],偏离因子分别为R(Ⅰ)=0.033,R(Ⅱ)=0.040,R(Ⅲ)=0.027,文中给出了这三个晶体的特征数据,并作了简要对比和讨论。
Both ferrocenyl ortho and meta-chlorophenyl methanol (O.m-ClC_6H_4CHOHC_5H_4FeC_5H_5) were orange-yellow crystals. Ferrocenyl meta-bromophenyl carbinol (m-BrC_5H_4CHOHC_5H_4FeC_5H_5) is a golden yellow crystal (Hereinafter, crystal (I), (II) and (III)). The space groups of the three kinds of crystals are P_1 ~ 2 / c, P_1 ~ 1 / n, P_1 ~ 2 / n, and all contain four molecules in the unit cell. Their unit cell parameters are as follows: the diffraction intensity data (M_cK_a) is collected by Enraf-Nonius CAD-4 diffractometer at room temperature, the atomic coordinates of Fe (x = Cl, Br) The hydrogen atoms were interspersed by Fourier transform. The atomic coordinates and thermal parameters were corrected by full matrix least squares. For 2124, 2026 and 2019 independent diffraction points [1≥3σ (Ⅰ_0)], the deviations were R (Ⅰ) = 0.033, R (Ⅱ) = 0.040, R (Ⅲ) = 0.027. The characterization data of these three crystals are given in this paper and are briefly compared and discussed.