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六水合硝酸钴与4,4’-联吡啶在乙醇与水的混合溶液中反应,合成了一维链状配位聚合物{[Co(4,4’-bipy)(NO_3)_2(H_2O)_2]·2H_2O}_n,经IR、元素分析和X-射线单晶衍射表征结构。配合物晶体属正交晶系,空间群Pccn,晶体学参数:a=1.1760(2)nm,b=1.9537(3)nm,c=0.74195(12)nm,V=1.7047(5)nm~3,Z=4,Dc=1.602Mg·m~(-3),μ(MoKα)=1.065 mm~(-1),F(000)=844,R_1=0.0365,wR_2=0.0930。晶体结构分析表明,配合物中心Co离子为六配位畸变八面体构型,通过4,4’-联吡啶N原子桥联成一维无限链状,经分子间氢键作用进一步扩展成三维超分子。利用G03W程序在LANL2DZ基组对配合物中[Co(C_5N_1H_4)(NO_3)(H_2O)]结构单元进行理论计算研究。
Cobalt nitrate hexahydrate was reacted with 4,4’-bipyridine in a mixed solution of ethanol and water to synthesize a one-dimensional chain coordination polymer {[[Co (4,4’-bipy) (NO_3) _2 (H_2O) _2] · 2H_2O} _n, the structure was characterized by IR, elemental analysis and X-ray single crystal diffraction. The complex crystal belongs to orthorhombic system with space group Pccn. The crystallographic parameters are as follows: a = 1.1760 (2) nm, b = 1.9537 (3) nm, c = , Z = 4, Dc = 1.602 Mg · m -3, μ (MoKα) = 1.065 mm -1, F (000) = 844, R_1 = 0.0365, wR_2 = 0.0930. The crystal structure analysis shows that the Co center in the complex is a six-coordinate distorted octahedron and is bridged into a one-dimensional infinite chain by the 4,4’-dipyridyl N atom. The intermolecular hydrogen bond further expands the three- molecular. The theoretical calculation of the [Co (C_5N_1H_4) (NO_3) (H_2O)] building blocks in the LANL2DZ base-pair complex was performed using the G03W program.