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本文报告用单晶X-射线衍射法测定[Nd_2O(C-5H_5)_6](C_(12)H_9N_2)_3C1·mC_4H_5O的晶体结构。晶体属于单斜晶系,空间群为P2-1/c,晶胞参数为a=20.982(15),b=11.217(7),c=32.954(32),β=104.17(7)°;Z=4。Nd和C1原子坐标用直接法定出,其他原子坐标以差Fourier方法求得,经过最小二乘法修正,R因子为0.159。在分子中三个茂环皆通过η~5。键与Nd原子配位,两个Nd原子间存在桥氧原子,因而形成(Nd_2O(C_5H_5)_6)~(2-)阴离子,Nd-C键基本上属于离子键。三个邻菲罗啉基团通过氢键与C1原子连接形成大的阳离子[(C_(12)H_9N_2)3-C1]~(2+)。
In this paper, the crystal structure of [Nd_2O (C_5H_5) _6] (C_ (12) H_9N_2) _3C1 · mC_4H_5O was measured by single crystal X-ray diffraction. The crystal belongs to the monoclinic system with space group P2-1 / c. The unit cell parameters are a = 20.982 (15), b = 11.217 (7), c = 32.954 = 4. The atomic coordinates of Nd and C1 are determined by the direct method, and the other atomic coordinates are obtained by the difference Fourier method. After the least square method is adopted, the R factor is 0.159. Three molecules in the ring all through η ~ 5. Bond with the Nd atom, there exists a bridging oxygen atom between the two Nd atoms, thus forming an Nd_2O (C_5H_5) _6) ~ (2-) anion. The Nd-C bond basically belongs to an ionic bond. Three o-phenanthroline groups are connected to the C1 atom via hydrogen bonds to form a large cation [(C_ (12) H_9N_2) 3-C1] 2+.