具有双螺旋链的新型镉(II)大豆甙元衍生物配位聚合物[Cd(L)(H2O)3]•2H2O的合成与晶体结构研究

合成新型大豆甙元衍生物Cd(II)配合物[Cd(L)(H₂O)₃]•2H₂O (H₂L＝3'-磺酸钠-4'-羟基-7-羧甲基异黄酮), 采用单晶X射线衍射、元素分析和IR对其进行表征. 该配合物属单斜晶系, 空间群为P2₁/a, 晶胞参数a＝1.3691(3) nm, b＝0.72157(16) nm, c＝2.0163(5) nm, α＝90°, β＝93.501(4)°, γ＝90°, V＝1.9882(8) nm³, M_r＝592.79, Z＝4, D_c＝1.980 g•cm^－3, F(000)＝1192, μ＝1.283 mm^－1, R₁＝0.0387, wR₂＝0.1224. X射线单晶衍射分析结果表明, 该单晶中Cd(II)为六配位, 它除了与配体L中羧基和磺酸基上的氧原子配位外, 还与溶剂中的3个水分子发生配位, 形成了以Cd(II)为中心的八面体配位构型. 该晶体结构中存在着平行于b轴的双螺旋链, 左手螺旋Cd-L链和右手螺旋Cd-L链的交替排列构成了二维层状结构. 由于配位水和晶格水以及配体中CO₂, SO₃, O, CO, OH等的存在, 该晶体中存在着丰富而复杂的氢键, 二维层状结构之间依靠这些复杂的氢键作用形成三维超分子结构.

Synthesis and Crystal Structure of a Novel Coordination Polymer of Cadmium(II) Daidzein Derivative [Cd(L)(H2O)3]•2H2O with Double Helical Chains

A novel coordination polymer [Cd(L)(H₂O)₃]•2H₂O (H₂L＝4'-hydroxy-7-carboxy-methoxyisofla- vone-3-sulfonate) was synthesized and characterized by means of single-crystal X-ray diffraction (XRD) analysis, elemental analysis, IR analysis, etc. The crystal structure belongs to monoclinic system, space group P2₁/a, with a＝1.3691(3) nm, b＝0.72157(16) nm, c＝2.0163(5) nm, α＝90°, β＝93.501(4)°, γ＝90°, V＝1.9882(8) nm³, M_r＝592.79, Z＝4, D_c＝1.980 g•cm^－3, F(000)＝1192, μ＝1.283 mm^－1, R₁＝0.0387, wR₂＝0.1224. The results showed that Cd atom is six-coordinated by two oxygen atoms from different sulfonate groups [O(8), O(7B)], one oxygen atom from carboxylate group of another ligand [O(5A)], and three oxygen atoms from the coordinated water molecules [O(11), O(12)] in a distorted octahedron geometry. The compound was a 2D layered coordination polymer with double helical chains. In the compound, there are left-handed Cd-L chains and right-handed Cd-L chains, and these two kinds of chains connected by O(7) from a sulfonate group are interlaced. There are abundant and complex hydrogen bonds among coordinated water, lattice water, CO₂, SO₃, O, CO and OH in the crystal. The layers are connected via complex hydrogen bonds into a 3D supramolecular framework.