H_3[Nd{C_5H_3N(COO)_2}_3]·10H_2O的晶体结构

Crystal Structure of the LnL_3 Nine-Coordinate Rare Earth Complexes, H_23 ( Nd{C_5H_3N ( COO)_2}_3]·10H_2O

应用四圆衍射仪测定了H_3[Nd{C_5H_3N(COO)_2}_3]·10H_2O晶体结构,晶体数据:C_(21)H_(32)N_3O_(22)Nd,空间群P2_1/c,a=1.794 5(5),b=1.0 24 4(3),c=1.866 5(4)nm,β=112.05(2)°,V=3.180 2nm^3,Z=4,Z=4,D_?=1.718,D_0=1.73g/cm^3,结构用直接法解出,最后R因子为0.048,测定结果表明,三个配体围绕中心Nd(Ⅲ)形成稍微畸变的三帽三方柱配位多面体,Nd-O和Nd-N键长分别在0.246 9～0.251 0nm和0.255 4～0.2575nm之间。整个结构以及羧基氧原子与水分子和水分子间氢键联结起来。氢键键长在0.274 3～0.298 8nm之间。

The crystal structure of the monoclinic trishydrogentris (pyri-dine-2,6-dicarboxylato) neodymate (Ⅲ) 10 hydrate has been determined by single crystal diffractometer. Crystal data, C21H12N3O22Nd, space group P2I/C, a=l.7945(5), b=l,0244(3), c=1.8665(4)nm, β=112.05<2)', V=3.180 2 nm3, Z=4, Dg=1.718, D0=1.73 g/cm3, Based on the observed MoKα data, the structure was solved by direct methods and refinedto R=0.0.l8 for 3666 reflections, In the mononuclear tris(dipicolinato) complex the neodymium ion is surrounded by 6 carboxylate 0 atoms aad 3 N atoms which form a slightly distorted tricapped trigonal prism. The Nd-0 and Nd-N bond distances are in the ranges 0.216 9-0.2516 and 0.255 4-0.257 5nm, respectively. The structure is held toge. ther by. hydrogen bonds via carboxylate-water as well as water-water molecules. Hydrogen bond distances are in the range 0.274 3-0.298 8 nm.