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本文报告了(C_5H_5FeC_5H_4CH_2N(CH_3)_3)_2B_(10)H_(10)晶体的结构。该晶体属三斜晶系、空间群为P_1~-。晶胞参数为:a=10.043(2),b=10.513(7),C=15.094(10),a=85.01(6),β=97.58(3),Υ=94.87(3)°,V=1625.7~3,Z=2。晶体在室温下用CAD-4四圆衍射仪收集衍射强度数据(MoKa),用重原子法解出铁原子坐标,综合应用E图、Fourief合成和差Fourier合成解出其他非氢原子坐标,按SDP加氢程序等求解阳离子中40个氢原子位置。各原子坐标及热振动参数经全矩阵最小二乘方修正,对于2258个独立衍射点(I≥3σI)],偏离因子R=0.043。 结构分析表明,B_(10)H_(10)~(2+)阴离子和C_5H_5FeC_5H_4CH_2N(CH_3)_3~+阳离子分别按畸变的八面体和畸变的三角形配位。两个二茂铁季铵阳离子中,两对戊二稀环平面间距为3.271(5)。阳离子中主要键长平均值为:Fe-C=2.026,C—C(环)=1.401,C—N=1.503。B_(10)H_(10)~(2+)阴离子为四方(三角)十六面体笼状结构,主要键长平均值为:B—B(顶点到正方形平面原子)1.706A,B—B(其它原子间)=1.830。
This paper reports the structure of (C_5H_5FeC_5H_4CH_2N (CH_3) _3) _2B_ (10) H_ (10) crystals. The crystal is triclinic, space group P_1 ~ -. The cell parameters are: a = 10.043 (2), b = 10.513 (7), C = 15.094 (10), a = 85.01 (6), β = 97.58 (3), Y = 94.87 1625.7 ~ 3, Z = 2. Crystals were collected at room temperature using a diffraction pattern of the CAD-4 four-circle diffractometer for diffraction intensity data (MoKa), solved for iron atomic coordinates using the heavy atom method, solved for other non-hydrogen atomic coordinates using the E map, the Fourief synthesis and the differential Fourier synthesis SDP Hydrogenation program for solving the position of 40 hydrogen atoms in the cation. The atomic coordinates and thermal vibration parameters were corrected by full matrix least squares. For 2258 independent diffraction points (I ≥ 3σI), the deviation factor R = 0.043. Structural analysis shows that the B_ (10) H_ (10) ~ (2+) anions and the C_5H_5FeC_5H_4CH_2N (CH_3) _3 ~ + cations coordinate the distorted octahedra and the distorted triangle, respectively. Of the two ferrocene quaternary ammonium cations, the spacing between two pairs of pentadienyl rings was 3.271 (5). The average length of the main bond in the cation is: Fe-C = 2.026, C-C (ring) = 1.401, C-N = 1.503. The B 10 H 10 anion is a tetragonal (trigonal) hexagonal cage structure. The main long bond lengths are: B-B (apex to square plane) 1.706A, B-B Atom) = 1.830.