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1.
A new bismuth(III) iodide inorganic/organic hybrid containing larger heterocyclic conjugated organic ligand, [(dppz)2Bi2I6]·2DMF(1)(dppz = dipyrido[3,2-a:2',3'-c]phenazine), has been synthesized by solution process and structurally determined by X-ray diffraction method. 1 crystallizes in triclinic, space group P1 with Mr = 1844.08, a = 9.215(5), b = 11.488(6), c = 12.424(9) ?, α = 106.66(2), β = 90.84(2), γ = 92.34(2)°, V = 1258.5(13)?3, Z = 1, Dc = 2.433 g/cm3, F(000) = 830, μ(MoKα) = 10.702 mm–1, the final R = 0.0834 and wR = 0.1947 for 2749 observed reflections with I 2σ(I). 1 consists of a dimeric structure [(dppz)2Bi2I6], in which two [(dppz)BiI3] fragments are bridged by a pair of iodine atoms. Hydrogen bonds and π···π stacking interactions contribute to the structural extension and stabilization. Experimental band gap of about 2.13 eV indicates its semiconductor nature. The optical absorption spectrum and electronic structure were also discussed.  相似文献   

2.
王莹淑  郑辉东 《结构化学》2009,28(7):886-892
A new iodiplumbate polymer [(ipq)2(pea)(Pb3I9)-DMF]n 1 (ipq = N-(isopentyl)- quinolinium, pea = protonated ethylamine) was synthesized by self-assembly reaction of ipq·I, PbI2 with ethylamine and structurally characterized. 1 crystallizes in the triclinic system, space group P1 with α= 1.0731(4), b = 1.2560(4), c = 2.0785(7) nm, α = 96.378(5), β= 91.132(2), γ= 100.303(5)°, V= 2.7369(16) nm^3, Z= 2, Dc = 2.770 g/cm^3,μ = 14.307 mm^-1, F(000) = 2014, R = 0.0588 and wR = 0.1345. 1 features its hybrid structure concertedly templated by two kinds of organic cations, which exhibits interesting semiconductor property. In 1, the [Pb2I6]^2 n infinite chains shape the sketch of the title compound constructed from face-sharing of ideal and distorted PbI6 octahedra. Based on the crystal structure data, quantum chemistry calculation with DFT was used to reveal the electronic structure of 1.  相似文献   

3.
The title complex, [Cu(phen)_2I][Bi(phen)I_4], has been successfully synthesized by a solution method. Its crystal structure was determined by X-ray diffraction method, and crystallizes in triclinic, space group P1 with a = 10.3876(2), b = 14.4258(5), c = 14.7128(5) ?, α = 82.569(8), β = 73.442(7), γ = 79.299(8)°, V = 2069.68(11) ?3, Z = 2, Dc = 2.323 g/cm3, F(000) = 1318, μ(Mo Kα) = 13.132 mm–1 and T = 293(2) K. The final R = 0.0472 and w R = 0.1147 for 6027 observed reflections with I 2σ(I). In the structure of the title compound, [Bi(phen)I4]– provides us an opportunity to survey the influence of coordination component on the structure of the cation in the [Cu(phen)2I][Y] system. X-ray diffraction and luminescent spectrum study of the complex are also described.  相似文献   

4.
A novel organic-inorganic hybrid compound, [Pb2I4(bipy)], (bipy = 4,4′-bipyridine), was synthesized by self-assembly and its structure was determined by X-ray crystallography method The crystal belongs to the monoclinic system, space group P2 1/c with α = 4.4691(9), b = 15.385(3), c = 14.136(3) A, β = 93.75(3)°, V= 969.9(3) A^3, Mr = 1078.16, Dc= 3.692 g/cm^3, F(000) = 916, μ = 23.688 mm^-1, Z = 2, the final R = 0.0395 and wR = 0.0887 for 1557 observed reflections with I 〉 2σ(I). The title compound presents a two-dimensional layer-like structure constructed from [PbI5N] octahedron and bis-bridging ligand 4,4′-bipyridine. The fluorescence of the title compound is also discussed in this communication.  相似文献   

5.
A new mellitate complex [Cu3(μ2-mellitate)(μ2-H2O)(H2O)2·H2O]n 1 has been synthesized by the reaction of mellitic acid and Cu(CH3COO)2·H2O in the presence of base. Crystallographic data for 1: C12H8O16Cu3, Mr = 598.80, orthorhombic, Pbcn, a = 8.4378(6), b = 10.0396(7), c = 17.6799(12)A, V = 1497.70(18)A^3, Z = 4, De = 2.656 g/cm^3, μ = 4.327 mm^-1, F(000) = 1180, R = 0.0431 and wR = 0.0964 for 1075 observed reflections (I 〉 2σ(I)). X-ray crystal structural analysis revealed that the mellitate anions behave as the bridging ligands and link eight copper atoms repeatedly to form a novel three-dimensional metal-organic coordination polymer with two different rhombic tunnels in the solid-state structure.  相似文献   

6.
The reaction of VO(acac)2 with 2-hydroxyl-1-naphthaldehyde isonicotinyl hydrazone and amines (ethylenediamine or diethylenetriamine) in CH3OH yields crystals of novel vanadium compounds characterized by IR, NMR spectroscopic methods and X-ray single-crystal structure determination. Two different vanadium units exist in the crystal cell of [VO2(C17H11N3O2)][VO- (C4H13N3)(C6H5N3O)](C2H5OH) which crystallizes in the triclinic system, space group P1 with a = 8.0104(17), b = 13.898(3), c = 14.955(3)A, α = 89.103(4), β = 79.551(4), γ = 78.352(4)°, V = 1603.3(6)A^3, Mr = 723.54, Dc = 1.499 g/cm^3, Z = 2, λ(MoKα) = 0.71073 ]A,μ= 0.644 mm^-1, F(000) = 748, the final R = 0.0547 and wR = 0.0997 for 8920 observed reflections with I 〉 2σ(I). According to structure analysis, two different molecules are arranged in the lattice and the two vanadium atoms adopt octahedral and square pyramidal coordination geometries, respectively. The interactions between DNA and vanadium complexes have been investigated by UV-Vis absorption spectro- photometry.  相似文献   

7.
A novel compound [H-IDP]4[PMo12O40]·8H2O 1 based on Keggin-type phosphor- molybdate has been synthesized by hydrothermal method and characterized by IR spectroscopy, elemental analyses and single-crystal X-ray diffraction. The composite crystallizes in the mono- clinic system, space group C2/m with a = 13.937(5), b = 27.033(5), c = 10.857(5) A, β = 122.489(5)°, V = 3450(2)A^3, Mr = 2611.11, Z = 2, Dc = 2.498 g/cm^3, F(000) = 2486,μ = 2.243 mm^-1, the final R = 0.0568 and wR = 0.1216 for 2707 observed reflections with I 〉 2σ(I). X-ray structural study shows that 1 consists of a [PMo12O40]^4- polyanion, four protonated IDP cations and eight H2O molecules. In the structure of 1, a 3D network forms by hydrogen bond of [PMo12O40]^4- polyanion, HIDP^+ cation and H2O molecules. Upon excitation wavelength of 280 nrn in hydroxylic solvents at room temperature, 1 shows fluorescence property.  相似文献   

8.
Ionic liquid 1-hexadecyl-3-methylimidazolium bromide [C16mim]Br was synthesized by solvent-free alkylation of N-methylimidzole with hexadecyl bromide. A large transparent single crystal of 1-hexadecyl-3-methylimidazolium bromide monohydrate ([C16mim]Br·H2O), 4 mm in length, was firstly obtained in the water-trichloromethane-toluene growth system (Vwater'Vtrichloromethane'Vtoluene = 0.1:1:2). The crystal structure was determined by single-crystal X-ray diffraction method. It crystallizes in the triclinic system, space group P1, with a = 5.4962(15), b = 7.839(2), c = 27.279(8) A, α = 94.375, β = 91.500, γ = 101.999°, Z = 2, V = 1145.2(5) A3, C20H41BrN2O, Mr = 405.46, Dc = 1.176 Mg/m3, μ = 1.804 mm^-1, F(000) = 436, the final R = 0.0523 and wR = 0.1345. The 3D supramolecular structure is constructed through weak interactions between imidazolium cations, Br- anions and lattice water molecules. The long alkyl chain to the imidazolium ring and lattice water molecules play an important role in the self-assembly process. Moreover, it is proposed that [C16mim]Br in water has aggregation behavior and the possible self-assembled structure is the interdigitated pattern. Finally, thermal stability of [C16mim][Br]·H2O was also studied by DSC and TGA analysis.  相似文献   

9.
The title compounds have been respectively synthesized by solution process and solvothermal reaction, and their crystal structures were determined by X-ray diffraction method. For (CH3CH2CH2CH2NH3)6(BiI6)(I)2I3 1, it crystallizes in tficlinic, space group P1^- with Mr = 2049.76, a = 8.5719(1), b = 11.7461(3), c = 15.700(1)A, V = 1451.4(1)A^3, Z = 1, Dc = 2.345 g/cm^3, F(000) = 924, μ(MoKα) = 8.907 mm^-1, T = 293(2) K, the final R = 0.0655 and wR = 0.0804 for 2399 observed reflections with I 〉 2σ(I). For (NH3CH2CH2NH3)2Bi2I10 2, it crystallizes in monoclinic, space group P21/n with Mr= 1811.20, a = 8.434(4), b = 13.862(6), c = 13.362(6)A, V = 1499.9(12)A^3, Z = 2, Dc = 4.010 g/cm^3, F(000) = 1536,μ(MoKα) = 22.007 mm^-1, T = 293(2) K, the final R = 0.0584 and wR = 0.1451 for 1798 observed reflections with I 〉 2σ(I). The structures of 1 and 2 contain halobismuthate monomer and dimers, respectively. It is noteworthy that the dimers and their organic counters in 2 connect each other by N…I hydrogen bonds to form a layered structure, and the electrostatic interactions and crystal packing forces between layers give rise to the packing of the crystal. The optical absorption spectra of 1 and 2 reveal the appearance of sharp optical gaps of 2.13 and 2.01 eV, respectively.  相似文献   

10.
A new coordination polymer [Ni(L)(m-bix)(H2O)]n (1, H2L = 5-iodo-isophthalic acid, m-bix=1,3-bis(imidazol-1-ylmethyl)-benzene) has been synthesized by the hydrothermal method and characterized by IR, elemental analysis, powder XRD and single-crystal X-ray analysis. The crystal is of triclinic, space group Pī with a = 9.1638(3), b = 10.2319(3), c = 13.2463(4) ?, α = 80.1710(10), β = 83.671(2), γ = 70.3790(10)o,C22H19NiIN4O5, Mr = 605.02, V = 1150.85(6) ?3, Dc = 1.746 g/cm3, F(000) = 600, μ = 2.225 mm-1, S = 1.045 and Z = 2. The final R = 0.0388 and wR = 0.1257 for 5089 observed reflections with I 〉 2σ(I). In the title complex, the M and P layers are arranged alternately to give a double-layer structure by the symmetry related hydrogen bonds, and these double-layers are further joined together to achieve a 2D supramolecular architecture through I···π interaction involving iodine atoms and imidazole rings. The thermal stability of the title complex was studied by thermal gravimetric (TG) and differential thermal analysis (DTA).  相似文献   

11.
Two new cobalt(II) supramolecular complexes [Co(4,4'-bipy)2(H2O)4]·[Co2(4,4'-bipy)3(H2O)8]·2TST·2(4,4'-bipy)·4H2O 1 and [Co(4,4'-bipy)2(H2O)4]DSNT·4,4'-bipy 2 based upon the assembly of Co(II), 4,4'-bipyridine (4,4'-bipy) and two new multifunctional organic ligands, 2,4,6-tris(4-sulfophenyl- amino)-1,3,5-triazine (H3TST) and 2,4-bis(p-sulfanilato)-6-diethylamino-1,3,5-triazine (H2DSNT), have been prepared by hydrothermal method and characterized by elemental analysis, IR spectrum, and single-crystal X-ray diffraction. The crystal structure of 1 is of monoclinic, space group P21/n with a = 13.599(4), b = 18.988(6), c = 22.995(7) A, β = 90.273(6)°, V = 5938(3)A^3, Z = 4, C56H59Co1.5N13O17S3, Mr = 1370.74, Dc = 1.533 g/cm^3, μ = 0.613 mm^-1, F(000) = 2842, GOOF = 1.018, the final R = 0.0796 and wR = 0.1498 for 9019 observed reflections with I 〉 2σ(I). The crystal structure of 2 belongs to the monoclinic system, space group C2/c with a = 18.864(6), b = 14.283(5), c = 20.246(7)A, β = 107.799(6)°, V = 5194(3)A^3, Z = 4, C49H52CoN12O10S2, Mr = 1092.08, Dc = 1.397 g/cm^3, μ = 0.480 mm^-1, F(000) = 2276, GOOF = 1.059, the final R = 0.0665 and wR = 0.1900 for 4887 observed reflections with I 〉 2σ(I). The results of X-ray crystal structure analysis revealed that complexes 1 and 2 exhibit layered supramolecular frameworks stabilized by electrostatic interactions, π-π interactions and hydrogen bonds.  相似文献   

12.
张秀莲 《结构化学》2008,27(1):117-122
The new complex of melamine (MA) with isophthalic acid (H2IA), [(HMA^+)- (HIA^-)]·2H2O, has been prepared and its structure was characterized by X-ray crystallography. The crystal is of triclinic, space group P^-1 with a = 7.0228(6), b = 9.1706(8), c = 12.170(1) A, α = 95.337(2), β = 105.247(2), γ = 97.813(2)^o, V = 742.3(1) A ^3, Mr= 328.30, Z = 2, Dc = 1.469 g/cm^3, ;λ = 0.71073 A,μ(MoKa) = 0.121 mm^-1 and F(000) = 344. The structure was refined to R = 0.0389 and wR = 0.1093 for 2513 observed reflections with I 〉 2σ(I). Melamine dimer and isophthalic acid anion are interlinked by N-H…N and N-H…O hydrogen bonds, resulting in a 1D rosette ribbon in which water molecules and amino groups are self-assembled into quasihexagonal patterns.  相似文献   

13.
The complex [Eu(3-IBA)3·2,2'-bipy]2 was synthesized from 3-iodobenzoic acid (3-HIBA), 2,2'-bipyridine (2,2‘-bipy) and EuCl3·6H2O by hydrothermal synthesis, and its crystal structure was determined by X-ray single-crystal diffraction. It is of triclinic, space group Pi, with a = 10.958(2), b = 12.311(3), c = 12.556(3) A, α = 81.549(3), β = 82.404(4), γ = 78.348(3)°, Mr = 1049.15, V= 1631.7(6) A3, Z = 1, Dc = 2.135 g/cm^3, F(000) = 980, 2(MoKa) = 0.71073 A,μ(MoKa) = 4.804 mm^-1, the final R = 0.0329 and wR = 0.0723 for 4640 observed reflections with I 〉 2σ(I). The Eu(Ⅲ) ion is eight-coordinated and two Eu(Ⅲ) ions are held together by four 3-iodobenzoate groups in the bidentate bridging mode. The complex was characterized by DTA-TG, IR, UV and fluorescence spectra.  相似文献   

14.
A new Cd(II) coordination polymer, namely, [Cd3(1,2,3-BTC)2(L)2]·2.25H2O (1, L = 2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-A][1,10]phenanthroline and 1,2,3-BTC = 1,2,3-ben- zenetricarboxylate), has been synthesized under hydrothermal conditions. The compound was characterized by single-crystal X-ray diffraction. It crystallizes in triclinic, space group Pī with α = 11.650(2), b = 12.240(2), c = 19.760(4) A, α = 72.01(3), β = 77.11(3), γ = 83.48(3)°, V = 2609.4(9) A3, Z = 2, C56H31Cd3Cl2F2N8O14.25, Mr = 1489.99, Dc = 1.896 g/cm3, F(000) = 1466, μ(MoKa) = 1.401 mm^-1, R = 0.0401 and wR = 0.1104. Compound 1 shows a 1D chain structure, and the neigh- boring 1D chains of 1 are joined together by π···π interactions to result in a 2D supramolecular layer. In addition, the luminescent property of 1 has been studied in the solid state at room temperature.  相似文献   

15.
LIU Bin  ;YANG Bo-Lun 《结构化学》2009,28(9):1112-1120
In order to enhance the water-solubility and biological utilization rate of chrysin, sodium 5,7-dihydroxylflavone-8-sulfonate (1, [Na(H2O)1/2]X, X = C15H9OSO3, 5,7-dihydroxylfla- vone-8-sulfonate) was synthesized and its structure was identified on the basis of NMR, FT-IR and elemental analysis. The assembly of 5,7-dihydroxylflavone-8-sulfonate with diethylamide cation afforded diethylamide 5,7-dihydroxylflavone-8-sulfonate (2, NH2(CH2CH3)2X) which was characterized by FT-IR and elemental analysis. The crystal structures of 1 and 2 were determined by X-ray single-crystal diffraction analysis. The crystal of 1 is of triclinic system, space group P1, with a = 8.5628(13), b = 12.8916(19), c = 13.562(2) A, α = 82.494(1), β = 78.601(2), γ = 84.033(2)°, C30H20Na2O15S2, Z = 2, Mr = 730.59, V = 1450.3(4) A3, Dc = 1.673 g/cm3, F(000) = 748, p = 0.295 mm^-1, the final R = 0.0641 and wR = 0.1458. The crystal of 2 crystallizes in the triclinic system, space group Pi, with a = 7.689(2), b = 11.184(3), c = 11.734(3) A, α = 74.268(3), βl = 81.751(4), γ= 87.991(3)°, C19H21NO7S, Z = 2, Mr= 407.43, V= 961.2(4) A3, Dc = 1.408 g/cm3, F(000) = 428, p = 0.210 mm^-1, the final R = 0.0484 and wR = 0.1195. In 1, the three-dimensional structure is organized into organic and inorganic regions; the flavone skeletons are stacked into organic regions by π...π staeking interactions; inorganic regions are generated by Na-O coordination bonds among sulfonate groups, coordinated water molecules and NaI. The sulfonate groups play an important role as a bridge of inorganic and organic regions. One-dimensional chain structure of 2 is extended by N-H…O hydrogen bonds and π...π stacking interactions. Furthermore, the antioxidant activity of 1 was evaluated. The scavenging activity of 1 to DPPH free radical is better than that of the parent compound chrysin.  相似文献   

16.
A new iodiplumbate polymer [(AOD)(Pb216)]n 1 (AOD = O-protonated 4-azonia-7- oxaspiro(4,5) decane quaternary ammonium) was synthesized by self-assembly reaction of AOD-I, Pb(NO3)2 and NaI, and structurally determined. Compound 1 crystallizes in the hexagonal system, space group P3, with a = 18.2704(8), c = 8.1663(6) A, V= 2360.8(2) A3, Z = 3, De = 2.783 g/cm^3, F(000) = 1686, C8H17I6NOPb2, Mr = 1319.03, μ(MoKa) = 16.562 mm^-1, the final R = 0.0535 and wR = 0.1793 for 4943 observed reflections with I 〉 2σ(I). In compound 1, three independent (PbEI6)^2-n infinite chains in each unit cell shape the sketch of compound 1 under the template of AOD-H^2+ cation. Each (PbaI6)^2-n chain generates from the face-sharing of distorted PbI6 octahedra. (PbEI6)^2-n polyanions interact with AOD-H^2+ cations by electrostatic interaction in the crystal to feature a so-called hybrid structure. Compound 1 was further characterized with IR, elemental analysis, fluorescence spectrum and thermal analysis. Based on the crystal structure data, DFT calculation was carried out to reveal the electronic structure of compound 1.  相似文献   

17.
A new bismuth oxalate Na(C5NH6)[Bi(H2O)(C2O4)2]2·4H2O has been obtained under hydrothermal conditions and characterized by X-ray diffraction. It crystallizes in monoclinic, space group C2/m with a = 12.020(5), b = 11.190(8), c = 11.067(10)A, β= 121.78(2)°, NaBi2C13NH18O22, Mr= 981.24, V = 1265.4(16) A^3, Z = 2, Dc = 2.575 g/cm^3,μ(MoKcr) = 14.005 mm^-1, F(000) = 912, R = 0.0179 and wR = 0.0394. In the structure, the Bi(III) centers are interconnected by oxalate ligands to produce honeycomb-like layers, which are further pillared by bridging ligand oxalate molecules to form a 3-D open-framework structure. Furthermore, the title compound exhibits blue luminescence with the emission peaks located at 394nm in the solid state at room temperature, and thus it could be useful in the field of photoactive materials.  相似文献   

18.
The coordination polymer [(DBU-H)(PbI3)]n(DBU=catena-(1,8-diazabicyclo[5,4,0]-undec-7-ene) was synthesized by self-assembly reaction of DBU and PbI2 at room temperature with pH=6.0 and structurally characterized by means of X-ray single crystal diffraction. It crystallizes in monoclinic system with space group P21/c and crystal parameters a = 1.1940(2) nm, b = 1.7409(4) nm, c = 0.81347(16) nm, β= 100.32(3)°, chemical formula C9H17N213Pb and Mr=741.15, V= 1.6635(6) nm^3, Z=4, Dc=2.959 g/cm^3, F(000)= 1304,μ(Mo Kα)= 15.687 mm^-1, the final R=0.0389 and wR=0.0635 for 2279 observed reflections with 1〉2σ(I). Structure analysis shows that the inorganic anion chain consists of distorted PbI6 octahedra, which shares the same faces with adjacent PbI6 units to form one-dimensional infinite chains along the c-axis. Anion chains are surrounded by protonated (DBU-H)^+ cations. Anion chains and cations are in combination with each other by static attracting forces in the crystal to form so-called organic-inorganic hybrid structure. According to the crystal structure data, quantum chemical calculation with DFT at B3LYP level was used to reveal the electronic structure of title compound.  相似文献   

19.
The title compound [Zn(btzb)2Cl2]·2H2O (1·2H2O, btzb = 1,2-bis(5-tetrazolyl)ben- zene) was synthesized in situ by the [2+3] cycloaddition reaction of phthalonitrile with NaN3 in water in the presence of ZnCl2 under refluxing conditions. 1·2H2O crystallizes in the monoclinic system, space group P2 1/c with a = 9.0119(18), b = 7.5566(15), c = 18.076(5)A, β= 114.67(2)°, V= 1118.6(4)A^3, Z = 2, Dc = 1.784 g/cm^3, T= 223(2) K, C16H16N16O2Cl2Zn, Mr = 600.74, F(000) = 608, μ(MoKα) = 1.393 mm^-1, S = 1.081, R = 0.0306 and wR = 0.0669 for 1896 observed reflections with I 〉 2σ(I). The Zn^2+ ion of 1 is coordinated by four N atoms from two btzb ligands and two Cl atoms, forming a distorted octahedral coordination geometry. A number of intermolecular hydrogen bon- ding interactions between molecules 1 and/or the solvated water molecules result in a 3D hydrogen-bonded structure. The luminescent property of 1·2H2O was also investigated.  相似文献   

20.
尹汉东  王传华  邢秋菊 《中国化学》2005,23(12):1631-1636
Three bismuth(Ⅲ) complexes Bi(1,10-phen)[S2CN(CH3)2]2(NO3) (1), {Bi(S2COCH3)[S2CNC6Hs(CH3)]2}2 (2) and [Bi(S2CNBu2)2(CH3OH)(NO3)]∞ (3) were synthesized and characterized by elemental analysis and IR spectra. Their crystal structures were determined by X-ray single crystal diffraction analysis. Studies show that complex 1 has a monomeric structure with the central bismuth atom eight-coordinated in a capped distorted pentagonal bipyramidal geometry. The complex 2 takes centrosymmetric dimeric structure and the bismuth atoms are seven-coordinated in distorted pentagonal bipyramidal geometry.In complex 3, the bismuth atoms are seven-coordinated in distorted pentagonal bipyramidal geometry by bridging nitrate O atoms and the resulting structure is onedimensional infinite chain polymer.  相似文献   

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