| 1-苯基-3-甲基-4-苯甲酰基-吡唑啉酮-5(HPMBP)的金属离子配合物的结构研究——Ⅰ. HPMBP及其配合物Cu(PMBP)2的晶体结构 |
| CRYSTAL AND MOLECULAR STRUCTURE OF 1-PHENYL-3-METHYL-4-BENZOYL-PYRAZOLONE-5(HPMBP)AND ITS COMPLEX WITH Cu(Ⅱ)[Cu(PMBP)2] |
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| 摘要: 本文研究了Cu(PMBP)2和HPMBP的单晶体结构,晶体学参数为:(1)HPMBP,C17H1402N2,M=278.31,单斜晶系,空间群P21/a,a=11.406(5),b=9.087(1),c=13.467(3)Å,β=90.76(3)°,V=1395.7Å3,Z=4,Dc=1.324g cm-3,μ=0.95cm-1.(2)Cu(PMBP)2,C34H26O4N4Cu,M=618.16,单斜晶系,空间群P21/c,a=6.809(3),b=23.722(8),c=9.102(3)Å,β=108.94(4)°,V=1390.7Å3,Z=2,Dc=1.476g cm-3μ=8.67cm-1.结果表明,HPMBP具有烯醇式结构,其中两个给体氧原子处于有利于形成六元螯合环的几何位置;在配合物Cu(PMBP)2中,Cu原子为对称中心,两个配体中的四个氧原子形成以Cu为中心的近似平面正方形的配位结构,Cu-O距离分别为1.906和1.896Å. |
| 关键词: 1-苯基-3-甲基-4-苯甲酰基-吡唑啉酮-5 铜 晶体结构 |
| 基金项目: |
| Abstract: The single crystals of HPMBP suitable for X-ray analysis were obtained from its ethanol solution, and Cu(PMBP)2 from trichloromethane/tetrahydrofuran solution. The three ditnentional data were collected with Enraf-Nonius CAD4 diffractometer, using MoKx radiation. The crystallographic parameters are as follows:(1)HPMBP, monoclinic, space group P21/a, a=11.406(5), b=9.087(1), c=13.467(3)Å, β=90.76(3)°,V=1395.7Å3, Z=4;(2)Cu(PMBP)2, monoclinic, space group P21/c, a=6.809(3), b=23.722(8), c=9.102(3)Å, β=108.94(4)°, V=1390.7Å3, Z=2. The final discrepancy factors for HPMBP are R=0.056, Rω=0.059, and R=0.071, Rω=0.070 for Cu(PMBP)2.The structure of HPMBP shows that the two phenyl groups are all twisted to the pyrazol ring in the molecule, and the two O atoms located with each other in geometrically favourable position for chelating reaction. In Cu(PMBP)2 molecule, Cu atom is located at the symmetry center, and coordinated by four O atoms with a squareplanar configuration. The distance Cu(l)-O(l 1)is 1..906, Cu(l)-O(12)1.896Å. The coplanarity of the atoms in the ligands within the complex is much better than those in the free ligand. |
| Keywords: l-phenyl-3-methyl-4-benzoyl-pyrazolone-5 copper crystal structure |
| 投稿时间：1988-02-25 |
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| 缪方明,刘小兰,李永强.1-苯基-3-甲基-4-苯甲酰基-吡唑啉酮-5(HPMBP)的金属离子配合物的结构研究——Ⅰ. HPMBP及其配合物Cu(PMBP)2的晶体结构[J].无机化学学报,1991,7(2):129-132. |
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