La(Ⅲ)、Nd(Ⅲ)与甜菜碱类衍生物形成的包含(H_2O)_6分子簇的配合物的晶体结构（英文）

Crystal and Molecular Structures of La(Ⅲ) and Nd(Ⅲ) with Bidentate Betaine Derivative1,5-Bis(3-carboxypyridiniuties )-N-methyl-diethylamine Containing(H2_O)_6 Clusters

利用配体1,5-二(3-羧基吡啶基)-N-甲基二乙胺(L)合成2种稀土金属配合物{[La2L4(H2O)2](ClO4)6·6H2O}n(1)和[Nd2L4(DMF)6(H2O)2]2(ClO4)6·4H2O(2)。用红外光谱和X-射线单晶衍射表征配合物的晶体结构。结构分析表明:配合物1属于三斜晶系,P1空间群,其晶胞参数为a=1.496 6(3)nm,b=1.559 7(4)nm,c=1.956 8(4)nm,α=86.776(6)°,β=77.723(7)°,γ=87.168(7)°,Z=2。在配合物1中,一对La髥原子被2个羧基桥联,形成双核结构;双核结构进一步被羧基连接,从而形成平行于c轴的一维链。值得注意的是配合物1的晶体结构中包含着由氢键连接的6个H2O分子组成的水分子簇。配合物2属于三斜晶系,P1空间群,晶胞参数为a=1.040 8(4)nm,b=1.354 1(5)nm,c=2.975(1)nm,α=94.390(8)°,β=91.720(7)°,γ=95.230(4)°,Z=2。配合物2中4个羧基连接一对Nd髥原子,形成四轮状结构,其中2个羧基采取syn-syn双原子桥联模式,而其余2个羧基则采取单原子桥联模式。

Two lanthanide coordination compounds of the bidentate betaine derivative 1,5-bis（3-carboxypyridiniuties）-N-methyl-diethylamine（L）, namely, {[La2L4（H2O）2]（ClO4）6·6H2O}n（1） and [Nd2L4（DMF）6（H2O）2]2（ClO4）6·4H2O（2） have been prepared and characterized by infrared spectrum（IR） and single crystal X-Ray structure analysis. Both 1 and 2 are crystallized in space group P1 with a=1.496 6（3） nm, b=1.559 7（4） nm, c=1.956 8（4）nm, α=86.776（6）°, β=77.723（7）°, γ=87.168（7）°, Z=2 for 1, and a=1.040 8（4） nm, b=1.354 1（5） nm, c=2.975（1）nm, α=94.390（8）°, β=91.720（7）°, γ=95.230（4）°, Z=2 for 2, respectively. In 1, pairs of La髥 atoms are bridged by two carboxylate groups forming a di-metal core structures which are linked by carboxylatos to a coordination string running parallel to the c axis. In addition, a notable feature in 1 is the existence of（H2O）6clusters which consist of cyclic（H2O）4clusters as cores. In 2, the coordination cation is of a carboxylato-bridged tetrakiscarboxylato wheel like di-metal core structure with a pair of carboxylate groups acting in a syn-syn bridging mode and the other acting in chelating/mono atom bridging mode. CCDC： 998597, 1; 998596, 2.