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Ni(en)_3B_(12)H_(12)晶体属于三方晶系,空间群为R_3,晶胞参数为:a=b=12.890(2),c=23.955(20),α=B=90°,Υ=120°,Z=6。在室温下用CAD-4衍射仪收集单晶衍射强度数据(MOK_α);重原子法和差Fourier法解出全部非氢原子坐标,用加氢程序定出全部氢原子的坐标。各原子坐标及热振动参数经全矩阵最小二乘方修正,对于985个独立衍射点[I≥3σ(I)]最后偏离因子R=0.069。结构分析表明,该化合物属于离子型,Ni(en)_-~(2+)离子和B_(12)H_(12)~(-2)离子间相互以正三角双锥方式配位。Ni(en)~(2+)离子具有D_3对称性,Ni-N平均键长为2.138,B_(12)H_(120~(-2)离子呈正二十面体构型,B-B平均键长为1.786。
The crystal of Ni (en) _3B_ (12) H_ (12) belongs to the trigonal system with space group R_3. The unit cell parameters are: a = b = 12.890 (2), c = 23.955 , Y = 120 °, Z = 6. The single crystal diffraction intensity data (MOK_α) was collected by CAD-4 diffractometer at room temperature. The heavy atom method and the difference Fourier method solved all the non-hydrogen atomic coordinates, and the hydrogen atoms coordinates were determined by the hydrogenation procedure. The atomic coordinates and thermal vibration parameters were corrected by full matrix least squares, and the final deviation factor R = 0.069 for 985 independent diffraction points [I≥3σ (I)]. The structural analysis shows that the compound belongs to the ionic type, and the Ni (en) _ - (2+) ion and the B_ (12) H_ (12) ~ (-2) Ni 2+ ion has D 3 symmetry, the average bond length of Ni-N is 2.138, the B 12 H 120- -2 ion has a regular icosahedron configuration, and the average bond length of BB is 1.786 .