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41.
The coordination polymer [Cu(CH3COO)(C5H5N)2]n was synthesized and its crystal structure has been determined by X-ray diffraction technique.The crystal belongs to monoclinic,space group C2/c with a=1.183 2(1) nm,b=1.512 1(2) nm,c=1.3911(1) nm,β=97.137(3)°,V=2.469 6(4) nm3,C12H13CuN2O2,Mr=280.78,Z=8,Dc=1.510 g·cm-3,μ=1.759 mm-1,F(000)=1 152,R1=0.048 2 and wR2=0.122 5 for 1 515 observed reflections [1>2σ(Ⅰ)].In the crystal the copper(Ⅲ) atom is tetra-coordinated primarily by two oxygen atoms of two symmetry-related carbexyl groups of acetate anions and two nitrogen atoms of two pyridine ligands in a parallelogram fashion.All of the pyridine rings linked to Cu(1) and Cu(2) are arranged centrosymmetrically on Cu(1).The neighboring copper complex molecules are linked together by the carboxylate oxygen atom of acetate anions to form an infinite one-dimensional linear chain structure.Moreover,π-π stacking interactions between intrachain pyridine molecules play the crucial role in constructing of the supramolecular structure.CCDC:709977. 相似文献
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本工作将MM3力场进行了扩展,使其可用于描述其它IRMOF材料的柔韧性;在此基础上,我们采用分子动力学模拟研究了柔性IRMOF-1和-16材料中已烷的扩散。 本文重点研究了温度和分子数对己烷自扩散系数、扩散机理,以及骨架柔性的影响。结果表明,分子数是影响扩散路径的重要因素。其次,IRMOF-16的柔性强于IRMOF-1。 工作的结论有助于进一步研究链状分子在柔性MOF材料中的扩散。 相似文献
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利用二苄基二氯化锡和哌嗪单荒酸盐反应,合成了氯代二苄基锡哌嗪单荒酸酯 。通过元素分析、红外光谱和核磁共振氢谱对其结构进行了表征,并用X射线单晶 衍射测定了晶体结构。该化合物属于单斜晶系,空间群为P21,a=0.63635(10nm, b=1.6167(3)nm,c=0.87641(14)nm,β=95.673(2)°,Z=2,V=1.0594(3)nm^3,Dc=1. 560g/cm^3,μ=1.534mm^-1,F(000)=500,R=0.0277,wR=0.0706[I≥2σ(I)]。化合物 中,锡原子五配位畸变三角双锥构型,分子间通过S…S和S…Cl近距作用,形成一 维链状结构。 相似文献
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一维链状高价锰配合物[Mn_2(C_7H_4O_3)_4(CH_3OH)_2]·4H_2O_2CH_3OH的合成与结构 总被引:2,自引:0,他引:2
合成了一维链状高价锰配合物[Mn2(C7H4O3)4(CH3OH)2]4H2O2CH3OH,并对其进行了IR、X-射线衍射、UV-Vis和TG-DSC等表征。单晶衍射结果表明,该配合物晶体属三斜晶型,空间群P?晶胞参数a=7.653(5),b=10.486(7),c=12.943(8),=103.24(1),?=104.55(1),?=110.11(1),V=885.4(9)3,Z=1。UV-Vis光谱在547nm有一个吸收峰,相应于Mn(Ⅳ)的d-d电子跃迁光谱。 相似文献
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INTRODUCTION The design and construction of the coordi- nation polymer with one-dimensional chain, two- dimensional layer or three-dimensional framework structure is of considerable interest and has been developing rapidly in recent years[1]. Relevant to… 相似文献
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A novel nickel(Ⅱ) complex with 2,4-dihydroxybenzalidene benzoylhydrazone and pyridine ligands, Ni(C14H10N2O3)(C5H5N), has been synthesized and characterized by elemental analysis and IR. The crystal structure of the title complex has been determined by single crystal X-ray diffraction techniques. The crystal belongs to orthorhombic, space group Pbca. The cell parameters are: a=1.580 20(19) nm, b=1.362 18(16) nm, c=1.616 50(19) nm, and V=3.479 5(7) nm3, Z=8, Dc=1.497 Mg·m-3, μ(MoKα)=1.139 mm-1, F(000)=1 616, R=0.032 9 and wR=0.077 0 for 2 772 observed reflections (I>2σ(I)) out of 3810 unique ones. The nickel(Ⅱ) ion lies in a distorted square-planar environment composed of two oxygen atoms, one nitrogen atom of tridentate acyhydrazone schiff base ligand and one nitrogen atom of the pyridine ligand. The analysis of the crystal structure indicates that the complex has a one-dimensional chain structure, which is formed by intermolecular hydrogen bonds. CCDC: 244668. 相似文献
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The novel copper(Ⅱ) complex with 2-oxo-propionic acid benzoyl hydrazone and pyridine ligands, Cu(C10H8N2O3)·(C5H5N)·(H2O) (C10H8N2O32- is the dinegative ion of 2-oxo-propionicacid benzoyl hydrazone), has been synthesized and characterized by elemental analysis and IR. The crystal structure of the title complex was determined by single crystal X-ray diffraction technique. Complex crystallized in the triclinic space group P1 with a = 0.729 08(10) nm, b= 1.020 01(14) nm, c= 1.126 28(15) nm, α = 71.644(2) °, β = 80.437(2) °, γ = 89.160(2)°, V= 0.78328(18) nm3, Z= 2, Dc= 1.547 Mg·m-3, μ(MoKα) = 1.417 mm-1, F(000) = 374. The final R1 = 0.030 6, wR2= 0.084 2 for 2 992 observed reflections [I≥2σ(I)] out of 3357 unique reflections. In this complex, copper(Ⅱ) ion is square-pyramidally coordinated by two oxygen atoms and one nitrogen atom of tridentate C10H8N2O32- ligand, one nitrogen atom of the pyridine ligand, and one oxygen atom of water molecule with the oxygen atom of water molecule locating at the apical position. The analysis of the crystal structure indicates that the complex has a one-dimensional chain structure, which is formed by intermolecular hydrogen bonds. CCDC: 222656. 相似文献