Synthesis and Crystal Structure ofa Seven—coordinate Cadmium（Ⅱ）Complex

1 INTRODUCTION In the last decade, there has been great interest in the crystal engineering of supramolecular architectures organized by coordinate covalent bonds, hydrogen bonds and their combination owing to their fascinating structural diversity and potential applications as functional materials[1~3]. The self-assembly of coordinate polymers and supramolecules is highly influenced by factors such as ligands, metal ions, the counter ions, solvent, template, reaction temperature, pH va…     

Synthesis and Characterization of a Two-dimensional Cadmium(II) Compound Involving Covalent and Hydrogen Bonds

1INTRODUCTIONThecrystalengineeringofmetal-organiccom-plexeswithfunctionalbuildingblocksisofgreatin-terestduetotheirintriguingstructuresandpotentialapplicationsinmaterialsciences[1,2].Thecoord-inationcovalentbond,hydrogenbondorothermolecularinteractionsand…     

Crystal Structure and Photoluminescence of a New Cadmium Complex with 6,7-Dicyanodipyridoquinoxalin

The reaction of CdCl2 with 6,7-dicyanodipyridoquinoxaline (DICNQ) by solvothermal reaction gives rise to a coordination polymer [CdCl2(DICNQ)]n 1. Single-crystal X-ray diffraction analysis reveals that the compound in space group Pbcn creates 1-D chloro-bridging chains. Crystal data for 1: a = 6.756(1), b = 35.371(6), c = 7.027(1) , V = 1679.1(5) 3, Z = 4.00, C16H6CdCl2N6, Mr = 465.57, Dc = 1.842 g/cm3, μ = 1.630 mm-1, F(000) = 904, S = 1.005 and T = 293(2) K. The final R = 0.0376 and wR = 0.1029 for 1291 observed reflections with I > 2σ(I), and R = 0.0499 and wR = 0.1125 for all data. The 1-D chloro-bridging chains are parallel-stacked in the a and b directions, and further stabilized through π-stacking interactions, hydrogen-bonding interactions and C≡N···π interactions to generate a 3-D structure. Compound 1 displays intense bluish-green photoluminescence from the intraligand charge-transfer of the DICNQ ligand and the Cl--to-DICNQ charge-transfer mechanism which is probed by the density of states (DOS) calculations.     

苯丙烯酸桥联的双核镉配合物[Cd(cinnamato)2(Phen)]2的水热合成和晶体结构

A cadmium complex [Cd(cinnamato)₂(Phen)]₂ was synthesized by the reaction of cinnamic acid, phenanth-roline (phen), and Cd(ClO₄)₂·6H₂O. It crystallizes in triclinic, space group P1, with a=1.142 1(13) nm, b=1.157 6(13) nm, c=2.106 1(2) nm, α=80.307(2)°, β=77.334(2)°, γ=71.630(2)°, V=2.563 4(5) nm³, D_c=1.521 g·cm^-3, Z=2, M_r=586.90, μ=0.891 mm^-1, F(000)=1 184, the final R=0.031 7, wR=0.067 5. The crystal structure shows that the cadmium ion is coordinated with two nitrogen atoms from one phen molecule and five oxygen atoms respectively from three cinnamic acids, giving a pentagonal bipyramid coordination geometry. CCDC: 687380.     

Crystal Structure and Photoluminescence of a Tetranuclear Cadmium Complex

A novel tetranuclear cadmium complex ([{Cd(C₁₅H₈O₇S)(H₂O)(DMSO)}₃{Cd(C₁₅H₈O₇S)(H₂O)₂}]·3DMSO·H₂O) was obtained by the self‐assembly of Cd(II) with 5,7‐dihydroxyflavone‐6‐sulfonate. The complex was characterized by ¹H NMR, IR, elemental analysis and X‐ray single‐crystal diffraction studies. It crystallizes in triclinic, space group $ P {\bar 1} $ . In the complex, the chelate atoms of Cd(II) are all from oxygen. Four Cd(II) are connected via the carbonyl and 5‐hydroxyanion of four ligands and form an approximate square. Four ligands locate at two sides of the square, and two of them at the same side are almost parallel and exist aromatic π‐π stacking. Ligands on the opposite side of the square are nearly perpendicular. The result of the luminescent studies indicated that the solid of the complex shwed photoluminescent properties because of a combination of coordination, hydrogen bonding and π‐π stacking interaction in the molecule structure. The complex emits green fluorescence (λ_em=496 nm) when it is excited at the wavelength of 440 nm.     

基于二茂铁羧酸配体的镉配合物的合成及结构研究

以二茂铁甲酸根FcCOO^-(Fc=(η⁵-C₅H₅)Fe(η⁵-C₅H₄))为主要配体，合成了3个新的配合物[Na₂Cd( μ₃-η²-FcCOO^-)₂(μ₂-η²-FcCOO^-)₂(CH₃OH)₂]_n (1)、[Cd(phen)(FcCOO^-)(η²-FcCOO)(H₂O)](phen=邻菲咯啉) (2)、[Cd(Det)(η²-FcCOO^-)(FcCOO^-)](H₂O)₂(Det=二乙撑三胺) (3)。测定了配合物的晶体结构。配合物1为单斜晶系，C2/c空间群，二茂铁甲酸根采用μ₃-η²-FcCOO^-和μ₂-η²-FcCOO^-的配位方式将Cd²⁺和Na⁺连接成一维无限链状结构。配合物2和3均为单核结构，单斜晶系，P2₁/c空间群，二茂铁甲酸根都采用 FcCOO^-和η²-FcCOO^-的方式配位。2中phen以双齿螯合形式配位，水分子参与配位，中心镉离子配位数为6。3中Det以三齿螯合形式配位，中心镉离子配位数也为6，但水分子未参与配位。     

新颖的镧-2-氟苯甲酸及2，2′-联吡啶配合物的合成与晶体结构

2-fluorobenzoic acid (2-HFBA) and 2,2′-bipyridine (2,2′-bpy) was used as ligands to react with lanthanum to obtain a complex, [La(2-FBA)₃·(2,2′-bpy)]₂. The structure of the complex contains three independent molecules. In two of them, the two central metal ions are connected together through four 2-FBA groups by bidentate bridging and chelating-bridging two modes. In another, the two central metal ions are connected together through four bidentate bridging 2-FBA groups. CCDC: 237658.     

4-羟基吡啶-2，6-二羧酸配体构筑的环状四核镉配合物的水热合成、晶体结构及性质研究

在水热条件下合成了一个金属镉配合物[Cd4(cam)4(phen)4]·4H2O(H2cam=4-羟基吡啶-2,6-二羧酸,phen=1,10-邻菲咯啉),并用元素分析、红外光谱、X-射线单晶衍射、热重分析和荧光分析对其进行了表征。晶体结构表明:该配合物属于单斜晶系,P21/c空间群,晶胞参数为:a=1.42161(10)nm,b=1.94642(13)nm,c=1.43966(10)nm,β=115.3850(10)°。每个CdⅡ离子七配位呈变形五角双锥几何构型,两对CdII离子与4个(cam)2-离子相连形成了环状四核结构。相邻的四核单元通过氢键的识别作用形成二维超分子网;氢键和π…π堆积作用进一步将其扩展为三维超分子结构。     

Solid State Synthesis and Crystal Structure of 3－Methyl－1－phenyl－4－phenylbenzoylmethylene－5－pyrazolone

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A Novel Potassium Complex Based on the Taurine-salicylaldehyde Schiff Base:Synthesis, Crystal Structure and Spectroscopy

A novel two-dimensional self-assembly network formulated as [K(TSSB)]n (TSSB= taurine-salicylaldehyde Schiff base) has been synthesized via the reaction of salicylaldehyde with taurine at the presence of potassium hydroxide in water-methanol solution,and was structurally characterized by elemental analysis,IR,UV-VIS spectra and X-ray diffraction.It crystallizes in the monoclinic system,space group P21/c with a=20.245(3),b=7.2905(9),c=7.5458(10),β= 94.1920(10)o,V=1110.8(2)3,Mr=267.34,Z=4,Dc=1.599 g/cm3,μ(MoKα)=0.663 mm-1 and F(000)=552.The units of K[TSSB] are linked into a one-dimensional double chain structure via the sulfonic groups from the taurine-salicylaldelyde Schiff base,and such chains are further extended through O-K-O bond interactions resulting in a two-dimensional supramolecular architecture.In the complex,the K(I) ion displays a slightly distorted dodecahedral geometry with an eight-coordination number.     

Synthesis,Crystal Structure and Luminescent Property of a Dinuclear Cadmium Complex Based on 1,2,3,4-Tetra(1H-benzo[d]imidazol-2-yl)butane

A complex [Cd2(tbb)Cl4]·4DMF·3H2O, where tbb is 1,2,3,4-tetra(1H-benzo[d]imidazol-2-yl)butane, was synthesized and characterized by X-ray single-crystal structure analyses. For this complex: C44H49Cd2Cl4N12O7, Mr = 1224.55, monoclinic system, space group C2/c, a =29.563(3), b = 14.2580(17), c = 26.355(3) A, β = 97.036(2)°, V = 11025(2) A3, Z = 8, Dc = 1.475g/cm3, λ = 0.71073 A, μ(Mo Kα) = 1.021 mm–1, F(000) = 4936, S = 1.047, R = 0.0680 and wR =0.1832 for 11812 observed reflections with I 2σ(I). It is a neutral dinuclear complex. One1,2,3,4-tetra(1H-benzo[d]imidazol-2-yl)butane coordinates to two cadmium ions. Each cadmium ion is coordinated by two nitrogen atoms of tbb and two chloride ions. The complex emits blue luminescence in DMF solution as well as in solid powder state.     

新型薁磺酸镉配位聚合物的合成及其晶体结构

以薁磺酸钠为配体,通过溶液法合成了一种新型一维链状聚合物（1）,其结构和性能经IR, X-射线单晶衍射和热重分析表征。1属单斜晶系,空间群P2₁/c,晶胞参数a=2.349 6(7) nm, b=0.562 48(18) nm, c=1.148 7(4)nm。 1的中心Cd（Ⅱ）与4个薁磺酸阴离子的4个氧原子及两个水分子的两个氧原子配位,形成六配位八面体构型。配合物1通过磺酸基桥连作用将相邻的两个Cd（Ⅱ）形成一维链状结构。     

Non-Covalent Interactions Involved in the Crystal Structure of a Diquinolinium Dibromide Trihydrate

The diquinoline derivative 12 was found to yield the diquinolinium dibromide 13 trihydrate on crystallisation from 2-bromoethanol. X-Ray crystallography revealed that the diquinolinium dications pack as parallel (and anti-parallel) stacks, with the bromide ions and water molecules occupying inter-stack channels. The interplay of aromatic offset face-face, N⁺-H ⋅s O, bromide ⋅s H-O, C-H ⋅s bromide and bromine ⋅s bromide interactions determines this solid-state structure.     

绿色荧光配合物8-氨基喹啉硫氰酸镉的合成、晶体结构和荧光性质(英文)

<正>Crystal engineering has grown into a subject that attracts intense attention because controlling themolecular organization in the solid state can lead to materials with novel structures and promising proper-     

镉(Ⅱ)-环丙沙星化合物的合成、晶体结构、抗菌与抗肿瘤活性

A new Cadmium(Ⅱ)-Ciprofloxacin ionic compound, (HCPFX)₂[CdCl₄]·3H₂O, is synthesized and its crystal structure is determined. The crystallography data are as follows, monoclinic, space group P2₁/c, a=1.010 39(6) nm, b=1.399 89(9) nm, c=2.822 45(18) nm, β=95.765 0(10)°, V=3.972 0(4) nm³, Z=4, D_c=1.627 g·cm^-3, F(000)=1 984. R₁=0.054 0, wR₂=0.150 3 (I>2σ(I)). In the title compound, four chloride ions are coordinated to the cadmium ion forming a slightly distorted tetrahedron. Both Ciprofloxacin and the compound were assayed against gram-positive and gram-negative bacteria by doubling dilutions method, the compound shows the same minimal inhibitory concentration (MIC) as the Ciprofloxacin against S. Aureus, M. Lutens, E. Coli and P. Aeruginosa bacteria. The inhibitory effect of the two compounds on leukemia HL-60 cell line has been measured by using MTT (Methyl-Thiazol-Tetrozolium) assay method. The results indicate that the complex has very strong inhibitory effect on HL-60 cell line. CCDC: 259367.     

1-氨基-1-肼基-2,2-二硝基乙烯(AHDNE)的合成、 晶体结构和理论计算

利用1,1-二氨基-2,2-二硝基乙烯(FOX-7)和水合肼在水体系中合成了1-氨基-1-肼基-2,2-二硝基乙烯(AHDNE), 并在甲醇溶液中培养出可用于X射线衍射的单晶. 晶体属正交晶系, 空间群为Pnma, 晶胞参数为: a＝0.6283(4) nm, b＝0.7713(5) nm, c＝1.2280(8) nm, a＝b＝g＝90°, V＝0.5950(7) nm3, Dc＝1.821 g/cm3, μ＝0.171 mm－1, F(000)＝336, Z＝4, R1＝0.0489, wR2＝0.1456. 选取标题化合物的一个结构单元作为初始模型, 运用Gaussian 03程序, 在6-311＋G(d)的基组水平上, 用HF, MP2以及B3LYP三种计算方法对标题化合物进行了几何全优化, 并对其成键情况及自然键轨道(NBO)进行了分析.     

A New Two-dimensional Zinc Coordination Polymer Constructed by 1,3-Bis(4-pyridyl)-propane and Terephthalate: Synthesis and Crystal Structure

A new zinc coordination polymer, [Zn2(bpp)(tpa)2H2O] 1 (bpp=1,3-bis(4-pyridyl)-propane and tpa=terephthalate) has been hydrothermally synthesized and characterized by elemental analysis, IR and single-crystal X-ray diffraction. X-ray crystal structure analysis reveals that complex 1 crystallizes in monoclinic, space group P2/c with a=18.348(2), b=10.9080(14), c=13.7924(18), β=98.156(2)°, V=2732.5(6)3 , Z=4, C29H24N2O9Zn2 , Mr=675.24, Z=4, F(000)=1376, Dc=1.641 mg/m3 , μ=1.815 mm-1 , the final R=0.0443 and wR=0.0769 for 2715 observed reflections (I>2σ(I)). The title complex exhibits a two-dimensional (4, 4) sheet structure which is further stacked through face-to-face π-π interactions between the monodentately coordinated pyridine ring of bpp ligand and the phenyl ring of terephthalate ligand to form a 3-dimensional supramolecular structure. Thermogravimetric analyses show that the host framework of the complex is thermally stable up to ca. 400 ℃.     

Synthesis and Crystal Structure of a New 2D Honeycomb-like Cadmium(II) Complex with Tripodal Ligand

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Hydrothermal Synthesis, Crystal Structure and Luminescence Properties of a New 2D Cadmium Complex Based on the 4,4'-Bis(benzimidazol-1-ylmethy1)biphenyl and Glutaric Acid Ligands

A new polymeric complex {Cd2(bbmb)2(gt)2·(H2O)2}n (bbmb = 4,4'-bis(benzimidazol-1-ylmethy1)biphenyl, H2gt = glutaric acid) has been obtained by hydrothermal method and structurally characterized by elemental analysis, IR, XRD, TGA and single-crystal X-ray diffraction. The complex belongs to the triclinic system, space group P1 with a = 10.2417(15), b = 13.752(2), c = 22.201(3), α = 73.899(2), β = 88.416(2), γ = 78.305(2)°, V = 2940.4(7)3 , Z = 2, C66H56Cd2N8O8 , Mr = 1313.99, Dc = 1.484 g/cm3 , F(000) = 1336 and μ= 0.787 mm-1 , and features a 2D network. In the solid state at room temperature, the cadmium(Ⅱ) complex exhibits strong fluorescence absorption at 435 nm (λmax).