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[(C_2H_5)_4N]_2{Fe_4S_4[S_2CN(C_2H_5)_2]_4}单晶样品在Nicolet-R3四圆衍射仪上收集X射线衍射数据。分析结果给出其晶胞参数:a=22.125(6),b=11.313(3),c=25.053(8)A;β=118.05(2)°;V=5534.19A~3,Z=4,空间群Cc。衍射数据经过Lp因子和经验吸收效应校正。分子中铁原子的位置从三维Patterson图上得到。接着经过若干轮Fourier和差Fourier电子云密度合成,发现全部其余非氢原子的坐标。氢原子位置根据理论模型计算。结构修正最后收敛至R=0.073,R_w=0.069.标题化合物是由[(C_2H_5)_4N]~+和{Fe_4[S_2CN(C_2H_5)_2]}~(2-)组成的离子型化合物。结构的主要特点表现在阴离子上,而在阴离子中含有类立方烷型簇核Fe_4S_4。该簇核中每个铁原子与五个硫原子配位,其配位多面体构型均为畸变的四方锥。
X-ray diffraction data of [C_2H_5) _4N] _2 {Fe_4S_4 [S_2CN (C_2H_5) _2] _4} single crystal samples were collected on a Nicolet-R3 four-circle diffractometer. The results of the analysis give the unit cell parameters: a = 22.125 (6), b = 11.313 (3), c = 25.053 (8) A; Space group Cc. Diffraction data is corrected for Lp factor and empirical absorption effect. The position of the iron atom in the molecule is obtained from the three-dimensional Patterson diagram. Then after several rounds of Fourier and differential Fourier electron cloud density synthesis, the coordinates of all the remaining non-hydrogen atoms were found. Hydrogen atom positions are calculated according to the theoretical model. The structure modification finally converges to R = 0.073 and R_w = 0.069.The title compound is an ionic compound composed of [(C 2 H 5) 4 N] + and {Fe 4 [S 2 CN (C 2 H 5) 2]} 2-. The main features of the structure of the anion in the performance, while in the anion containing cubic-type cluster nucleus Fe_4S_4. Each iron atom in the cluster nucleus coordinates with five sulfur atoms, and its coordination polyhedron configuration is distorted tetragon.