原子簇化合物(Mo_(2)FeS_(8)O)[(C_(4)H_(9))_(4)N]_(3)·HOCH_(2)CH_(2)OH的分子和晶体结构  

Crystal and Molecular Structures of a Cluster Compound (Mo_(2)FeS_(8)O)[(C_(4)H_(9))_(4)N]_(3)·HOCH_(2)CH_(2)OH

作　　者：杨光第 张致贵[2] Yang Guangdi;Zhang Zhigui(Institute of Theoretical Chemistry of Jilin University,Changchun;Chemistry Department of Jilin University,Changchun)

机构地区：[1]吉林大学理论化学研究所 [2]吉林大学化学系

出　　处：《高等学校化学学报》1987年第10期937-941,共5页Chemical Journal of Chinese Universities

摘　　要：一定量的(NH_(4))_(2)MoS_(4)与FeCl_(3)在乙二醇-乙二醇钠溶液中反应生成(Mo_(2)FeS_(8)O)[(C_(4)H_(9))_(4)N]_(3)·HOCH_(2)CH_(2)OH。该化合物晶体属单斜晶系,空间群P_(2_(1)/c),α=16.889(6)A,b=16.617(8)A,c=24.527(9)A,β=99.66(3)°,V=6785.62A^(3),Z=4。用重原子法和Fourier叠代技术联用解出其晶体结构。并用块矩阵最小二乘法程序修正,最后R=0.066,R_(w)=0.06。与有关晶体结构比较发现由于HOCH_(2)CH_(2)OH分子的存在明显地改变了晶体的对称性。The title compound was synthesized by reacting certain amount of (NH_(4))_(2)-MoS_(4) with FeCl_(3) in HOCH_(2)CH_(2)OH-NaOCH2CH2ONa solution. The cluster compound crystallizes in the monoclinic space group p2_(1)/c with α=16.889(6)A,b=16.617(8)A,c=24.527(9)A,β=99.66(3)°,V=6785.62A^(3),Z=4. The structure was solved by combining pattcrson function analysis and fourier iteration technique, and refined by using blocked-least-squares program up to the final R= 0.066 R_(w)=0.06.Comparison with related structure shows that the presence of HOCH_(2)CH_(2)OH in the crystals changes its structural symmetry remarkably.

关 键 词：重原子法 最小二乘法 晶体结构 单斜晶系 块矩阵 对称性 

分 类 号：O64[理学—物理化学]