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化学学报
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化学学报 ›› 1989, Vol. 47 ›› Issue (1): 1-5.    下一篇

研究论文

[(C2H5)4N]2{Fe4S4[S2CN(C2H5)2]4}的晶体和分子结构

杨光第;孙宏林;徐吉庆;千吉松;魏诠   

  1. 吉林大学理论化学研究所;吉林大学化学系
  • 发布日期:1989-01-15

Crystal and molecular structure of [(C2H5)4N]2{FeS4[S2CN(C2H5)24}

YANG GUANGDI;SUN HONGLIN;XU JIQING;QIAN JISONG;WEI QUAN   

  • Published:1989-01-15

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[(C2H5)4N]2{Fe4S4[S2CN(C2H5)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=25.053A; β=118.05(2)°; V=5534.19A^3, Z=4, 空间群Cc. 衍射数据经过Lρ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, Rw=0.069. 标题化合物是由[(C2H5)4N]^+和{FeS4[S2CN(C2H5)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Fe4S4. 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.

关键词: 晶体结构测定, 叔胺, 分子结构, Ｘ射线衍射分析, 计算机应用, 铁络合物, 固氮酶, 簇状化合物, 二乙胺 P, 硫络合物

The title compound belongs to space group Cc with a 22.125(6), b 11.313(3), c 25.053(8) ? and b 118.05(2)? dc = 1.45 for Z = 4. The structure was refined to R = 0.073 and Rw = 0.069 for 1934 reflections. The structure contains Fe4S4 clusters with cubane-like configurations. Each Fe atom in the cluster is coordinated with 5 S atoms which are located on the vertexes of a distorted square pyramid. The atomic parameters are given.

Key words: CRYSTAL STRUCTURE DETERMINATION, TERTIARY AMINE, MOLECULAR STRUCTURE, X-RAY DIFFRACTION ANALYSIS, COMPUTER APPLICATIONS, IRON COMPLEX, NITROGENASE, CLUSTER COMPOUND, DIETHYLAMINE P, SULFIDE COMPLEX

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