N-乙酰皮考林酰肼合铜的合成和晶体结构

Synthesis and crystal structure of copper complex containing N-acetylpicoloylhydrazide

N-乙酰皮考林酰肼(HL)与一水乙酸铜在甲醇溶剂中形成配合物Cu(Ⅱ)L2·0 5H2O(C16H17CuN6O4 5,Mr=428 90),晶体属单斜晶系,空间群为C2/c,a=2 8355(2)nm,b=0.90009(4)nm,c=1.49351(9)nm,β=107.974(2)°,V=3 6258(3)nm3,Z=8,F(000)=1760,μ(MoKα)=1 24mm-1,R=0 0338,wR=0 0955.Cu(Ⅱ)原子的配位介于六配位的严重扭曲的八面体和四配位的不规则多面体之间,其中Cu与O(羰基)距离为0 2653(2)和0 2591(7)nm.量子化学从头算方法计算结果表明,铜与羰基氧之间存在弱配键。

The title complex Cu(Ⅱ)L2·05H2O(C16H17CuN6O45,Mr=42890),where HL is N-acetylpicoloylhydrazide,has been synthesized.Crystal data:space group C2/c,a=2835 5(2) nm,b=0.900 09(4) nm,c=1.493 51(9) nm,β=107.974(2)°,V=3625 8(3)nm3,Z=8,F(000)=1 760,μ(Mo Kα)=124 mm-1,R=0033 8,wR=0095 5 for 3 434 observed reflections(I≥2σ(I).The coordination of copper(Ⅱ)ion is between the distorted N4O2 octahedron and the irregular N4 polyhedron,in which interatomic length of Cu-O(carbonyl)are 0.265 3(2)and 0.259 1(7)nm.The ab-initio calculation with Hartree-Fork method shows that there are weak coordination bonds between the copper atom and the carbonyl oxygen atoms.There is an one-dimensional chain structure through the intermolecular hydrogen bonds in the title complex.