硼氢二茂铁季铵盐的结构化学研究——Ⅱ.三硼八氢N—二茂铁甲基三甲基铵的晶体构结

本文报道了C_5H_5FeC_5H4CH_4N(CH_3)_3B_3_H_8的晶体结构。晶体属正交晶系,空间群为Pnam,晶胞参数:a=13.707(6),b=13.365(4),c=9,339(9),Z=4用三维Patterson函数等方法解出全部非氢原子的坐标和B_3H_8~-中“氢桥”的2个H原子坐标,对817个独立衍射点I≥3σ(I)]计算偏离因子,最终偏离因子R=0.071 C_5H_5FeC_5H_4CH_2N(CH_3)_3B_3H_8为离子型化合物,B_3H_8~-阴离子和C_5H_5~-FeC_5H_4CH_2N(CH_3)_3~+阳离子按四面体配位,配位数为4。二个戊二烯环平面相互平行,相距3.31,且属完全遮盖型的。二个戊二烯环平面之间夹角φ)=1.7°。平均键长:Fe—C=2.057,C—C(Cp环)=1.438,C—N=1.513。B_3H_8阴离子中“氢桥”的2个H原子和3个B原子共面。B—B(氢桥连结)=1.734;B—B(非氢桥连结)=1.779。“氢桥”是非对称的,B—H(氢桥)分别为1.460和1.209。

Structural Chemistry Studies on Boron Hydrogen Ferrocene Quaternary Salt——Ⅱ.The Crystal Structure ofC_5H_5FeC_5H_4CH_2N(CH_3)_3B_3H_8

The crystal structure of C5H5FeC5H4CH2N(CH3)3B3H8 is reported. The crystal is orthorhombic belonging to the space group Pnam with its cell parameters: a = 13.707(6), b = 13.365(4), c = 9.339(9)A and Z = 4. The structure was solved by using three dimensional Patterson technique with a final R factor of 0.071 for 817 independent refletions greater than 3σ(I).It is interesting to note that C5H5FeC5H4CH2N(CH3)3B3H8 is an ionic compound, in which each anion (B3H8-) is tetrahedrally coordinated with 4 cations (C6HBFeCsH4CH2(CH3)3+), and vice versa. The distance between the two planes of cyclopentadienoic rings which are approximately parallel and eclipsed each other is 3.3A with their dihedral angle = 1.7°. The average bond lengths of cations are. Fe-C = 2.057A, C-C(Cp) = 1.438A. and C-N = 1.513A. In addition, two hydrogen atoms of hydrogen bridge are coplanar with three boron atoms where B-B (conjugated) equals to 1.734A and B-B (non-conjugated) 1.779A. The two B-H(hydrogen-bridge) are 1.460A and 1.209A respectively, owing to the asymmetry of hydrogen-bridge.