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cis-(QH)2[M0O2(C2O42](Ⅵ)的晶体和分子结构

THE CRYSTAL AND MOLECULAR STRUCTURE OF cis-(C9H8N)2[MOO2(C2O42]

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【作者】 刘添良余秀芬

【Author】 Liu Tianliang and Yu Xiufen

【机构】 福州大学化学化工系福州大学化学化工系

【摘要】 草酸与钼(Ⅵ)反应可以生成多种络合物。根据文献[1]方法,我们制得无色透明块状的cis-(QH)2[MoO2(C2O4)2]晶体(式中QH+=C9NH8+)。该晶体属斜方晶系,空间群为Pcc2;晶胞参数:a=12.497(4),b=10.262(3),C=16.750(3)A;V=2148.08A;M=564.32;晶体密度:dobs=1.73gcm-3;晶胞分子数Z=4(dcalc=1.745gcm-3)。晶体在CAD-4 四园衍射仪上用M0Ka射线收集三维衍射点强度数据,通过三维Patterson函数和Fourier函数合成方法,确定了cis-(QH)2[MoO2)C2O4)2]的晶体和分子结构。最后,根据I>2σ(I)的1363个独立衍射点的强度数据、用最小二乘法把结构精修到R=0.060,Rw=0.059。该晶体的阴离子由六个氧原子围绕着M0原子形成扭曲的八面体。分子具有C2对称性(QH)+和[M0O2)C2O4)2]2-之间组成了N-H…O类的氢键。

【Abstract】 Various complexes can be formed by the reaction of oxalic acid with Mo (Ⅵ). We have prepared the cis-(C9H8N)2 [M0O2(C2O4)2] crystal by spittle and Wardlaw’s method[1]. X-ray data were collected on an Enraf Nonious CAD-4 four-circle x-ray diffractometer with M0 Ka radiation. The title comp- ound crystallized in the orthorhobic system, with space group Pcc2 .The unit cell parameters are as follows: a=12. 497(4), b= 10. 262(3), c=16. 750(3)A; V= 2148. 08A3; M=564. 32 dobs = 1. 73gcm-3. whereby Z=4, dcalc =1. 745gcm-3. The structure was solved by three dimensional patterson and Fourier synthesis me- thods and refined by least-squates procedures to a final R =0. 060 Rw = 0. 059 for 1363 independent reflexions with 1>2σ(I). Six O atoms form a distorted octahedral coordination around Molybdenum atom. The Molecular symmetry is C2. The hydrogen bonds (N-H…O) are formed between quionlinium cation and the anion[MoO2 (C2O4)2]2 .

【关键词】 C2O4M0O2QHcis三维衍射晶胞参数八面体斜方晶系分子数衍射实验
  • 【文献出处】 福州大学学报 ,Journal of Fuzhou University , 编辑部邮箱 ,1984年02期
  • 【下载频次】12
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