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本文报道[(C_5H_5FeC_5H_4)_2C_4H_8]的分子及晶体结构测定结果。双二茂铁基丁烷晶体呈桔黄色菱柱形,经CAD4—PDP11/44x光单晶衍射仪测定,晶体属单斜晶系,空间群为P21/C晶胞参数为:a=9.567(1),b=13.802(2),c=15.032(3)A,β=102.62(1)°;V=1939.4A~3;Z=4;Dc=1.459g/cm~3。用M_0K_a收集独立衍射点2780个,在PDP11/44计算机上用SDP程序,通过直接法和差Fourier合成,确定了所有非氢原子坐标,经I≥3_σ(Ⅰ)的2286个衍射点进行修正,最后偏离因子R=0.031,R_W=0.038。
This paper reports the molecular and crystal structure determination of [(C_5H_5FeC_5H_4) _2C_4H_8]. The bis-ferrocene-based butane crystals showed an orange-yellow rhombic shape. The crystal was monoclinic with a space group of P21 / C and the unit cell parameters were as follows: a = 9.567 ( B = 13.802 (2), c = 15.032 (3) A, β = 102.62 (1) °; V = 1939.4A ~ 3; Z = 4; Dc = 1.459 g / cm ~ 3. 2780 independent diffraction points were collected with M_0K_a, and all the non-hydrogen atomic coordinates were determined by SDP program on PDP11 / 44 computer by direct method and difference Fourier method. After 2286 diffraction points of I≥3_σ (Ⅰ) were corrected, The final deviation factor R = 0.031, R_W = 0.038.