| [Nd_2O(C_5H_5)_6](C_12H_9N_2)3Cl·mC_4H_8O的晶体结构 |
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| 引用本文： | 金祥林,周家烈.[Nd_2O(C_5H_5)_6](C_12H_9N_2)3Cl·mC_4H_8O的晶体结构[J].结构化学,1984(3). |
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| 作者姓名： | 金祥林 周家烈 |
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| 作者单位： | 北京大学物理化学研究所
(金祥林)，上海有机化学研究所(周家烈) |
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| 摘 要： | 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+)。
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Crystal Structure of [Nd_2 O(C_5 H_5 )_6](C_(12)H_9 N_2 )_3 Cl·mC_4 H_8 O |
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| Abstract: | The crystal structure of the compound (Nd2O(C5H5)6] (C12H9N2)3Cl·mC4H8O is determined by single-crystal X-ray diffraction method. The crystal belongs to monoclinic, space group P21/c with the unit cell dimensions a=20.982(15) , b=11.217(7), c=32.954(32)A, β=104.17(7)°, and Z=4. The parameters of Nd and Cl atoms are solved by direct method, while those of the rests in the structure are determined by difference Fourier method. The structure is refined by the least squares method to an agreement index of 0.159 using 3381 reflections. Each Nd atom is η5-bonded to three cyclopentadienide rings, and two Nd(C5H5)3 groups link via oxygen bridging to form a large anion Nd2O-(C5H5)6]2-. Three o-phenanthroline groups link with Cl atom by hydrogen bond to form a large cation (C12H9N2)3Cl]2+. The tyPe of Nd-C bonds is mainly ionic in nature. |
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