A metal-organic coordination polymer [Cd(tdc)(bimb)(μ2-H2O)]n (H2tdc = thiophe-ne-2,5-dicarboxylic acid, bimb = 1,4-bis(imidazol-l-yl)-butane) 1 has been hydrothermally synthe- sized and characterized by el...A metal-organic coordination polymer [Cd(tdc)(bimb)(μ2-H2O)]n (H2tdc = thiophe-ne-2,5-dicarboxylic acid, bimb = 1,4-bis(imidazol-l-yl)-butane) 1 has been hydrothermally synthe- sized and characterized by elemental analysis, IR, TG, luminescence spectrum and single-crystal X-ray diffraction. Colorless crystals crystallize in the triclinic system, space group P^-1 with a = 5.8945(3), b = 10.3129(5), c = 11.2226(5) A, a = 95.1430(10),β = 97.9020(10), γ = 90.5910(10)°, V = 672.84(6) A^3, C11H11CdN2O5S, Mr= 395.68, De = 1.953 g/cm^3, μ(MoKa) = 1.797 mm^-1, F(000) = 390, Z = 2, the final R = 0.0209 and wR = 0.0508 for 2514 observed reflections (I 〉 2σ(I)). The structure of 1 exhibits a two-dimensional layer-like structure.展开更多
A metal-organic coordination polymer [ZnE.s(phen)(BDC)2(OH)]2 (phen = 1,10- phenanthroline, BDC = benzene-1,4-dicarboxylic acid) 1 has been hydrothermally synthesized and structurally characterized by single-c...A metal-organic coordination polymer [ZnE.s(phen)(BDC)2(OH)]2 (phen = 1,10- phenanthroline, BDC = benzene-1,4-dicarboxylic acid) 1 has been hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction, elemental analyses and IR spectroscopy. The complex crystallizes in the triclinic system, space group PI with a = 11.199(2), b = 11.593(2), c = 11.865(3)/A, α= 99.330(1), β = 111.506(1), γ = 104.804(1)^o, V= 1328.4(5)A^3, Dc= 1.722 g/cm^3, Z = 1, Mr = 1377.82, F(000) = 692,μ(MoKa) = 2.306 mm^-1, S = 1.093, R= 0.0281 and wR = 0.0756 for 4179 observed reflections (I 〉 2σ(/)). The coordination polyhedron around Zn(II) can be described as a tetrahedron, trigonal bipyramid and octahedron. It is worth noting that the crystal structure of 1 is composed of tetranuclear zinc clusters linked by {ZnO6} units.展开更多
A one-dimensional chain chlorodibenzyltin 2-quininate has been synthesized and characterized by IR, NMR spectra and elemental analysis. The crystal structure has been determined by X-ray diffraction. The crystal belon...A one-dimensional chain chlorodibenzyltin 2-quininate has been synthesized and characterized by IR, NMR spectra and elemental analysis. The crystal structure has been determined by X-ray diffraction. The crystal belongs to the monoclinic system, space group I4(—) with a = 19.1171(10), b = 19.1171(10), c = 12.5158(6) , Z = 8, V = 4574.1(4) 3, Dc = 1.477 g·cm-3, μ(MoKα) = 1.252 mm-1, F(000) = 2032, R = 0.0259 and wR = 0.0723. In the complex, the tin atom is six-coordinated to adopt a distorted octahedral configuration with bridging carboxyl of quinoline-2-carboxylic acid. The result of fluorescence spectrum analysis shows that the title complex at room temperature exhibits an intense photoluminescence with maximum emission at 364.2 nm (λex = 303.0 nm).展开更多
A new complex[Co(NIPH)(mbix)]n(1,H2NIPH = 5-nitroisophthalic acid,mbix =l,3-bis(imidazol-l-ylmethyl)benzene) has been hydrothermally synthesized and structurally characterized by elemental analysis,IR spectrum...A new complex[Co(NIPH)(mbix)]n(1,H2NIPH = 5-nitroisophthalic acid,mbix =l,3-bis(imidazol-l-ylmethyl)benzene) has been hydrothermally synthesized and structurally characterized by elemental analysis,IR spectrum,UV spectrum,TG and single-crystal X-ray diffraction.Pink crystals crystallize in the triclinic system,space group P1 with a = 8.3797(8),b= 10.2522(10),c= 13.4244(13) A,α=94.820(2),β=108.105(2),γ=104.816(2)°,V=1042.84(17) A^3,C(22)H(17)CoN5O6,Mr = 506.34,Dc = 1.613 g/cm^3,F(000) = 518,Z = 2,μ(MoKα) =0.876 mm^(-1),the final R = 0.0505 and wR = 0.1254 for 3267 observed reflections(I〉2σ(I)).The structure of 1 exhibits a two-dimensional network structure and is extended into a three-dimensional supramolecule through hydrogen bonds and n-n interactions.In addition,Natural Bond Orbital(NBO) analysis was performed by using the PBE0/LANL2 DZ method built in Gaussian 09 Program.The calculation results showed obvious covalent interactions between the coordinated atoms and Co(Ⅱ) ion.展开更多
The title compound 4-(5-((2,4-dichlorobenzyl)thio)-4-phenyl-4H-1,2,4-triazol-3- yl)pyridine (C20HI4CI2N4S) was synthesized, and its structure was confirmed by 1H NMR, MS, elemental analyses and X-ray diffracti...The title compound 4-(5-((2,4-dichlorobenzyl)thio)-4-phenyl-4H-1,2,4-triazol-3- yl)pyridine (C20HI4CI2N4S) was synthesized, and its structure was confirmed by 1H NMR, MS, elemental analyses and X-ray diffraction. It crystallizes in the monoclinic system, space group P21/c with a = 14.885(5), b = 8.597(2), c = 16.144(5)A,β= 114.505(4)°, V= 1879.8(10) A3, Z= 8 and R = 0.0320 for 3108 observed reflections with I 〉 2σ(I). The preliminary biological test shows that the title compound has activities against Stemphylium lyeopersici (Enjoji) Yamamoto, Fusarium oxysporum, sp. cueumebrium, and Botrytis cinerea with inhibitory to be 53.57%, 66.67% and 24.44%, respectively.展开更多
The title compound 2-(((6-chloropyridin-3-yl)methyl)thio)-5-(pyridin-4-yl)-1,3,4-thiadiazole 5(C26H18Cl2N8S4) was synthesized, and its structure was confirmed by 1H NMR, MS and elemental analyses and X-ray diffraction...The title compound 2-(((6-chloropyridin-3-yl)methyl)thio)-5-(pyridin-4-yl)-1,3,4-thiadiazole 5(C26H18Cl2N8S4) was synthesized, and its structure was confirmed by 1H NMR, MS and elemental analyses and X-ray diffraction. It crystallizes in the triclinic system, space group P1 with a = 9.452(4), b = 12.335(4), c = 13.017(5) A, α = 90.624(5), β = 110.541(5), γ =104.879(4)°, Dc = 1.561 g/cm3, Z = 2, V = 1364.9(9) A3, F(000) = 656, the final R = 0.0300 and w R = 0.0635 for 4206 observed reflections with I 】 2σ(I). The preliminary biological test showed that the title compound has activities against Stemphylium lycopersici(Enjoji) Yamamoto, Fusarium oxysporum. sp. cucumebrium, and Botrytis cinerea with inhibitory activities to be 9.82%, 44.44% and 20.00%, respectively.展开更多
A novel hydrochloride quaternary ammonium salt (E)-4-(benzyloxy)-2-(cinnamo- yloxy)-N,N,N-trimethyl-4-oxobutan-l-aminium chloride (Cz3HzgNO4Cl2, Mr = 454.37) has been synthesized via the sequence of acetylatio...A novel hydrochloride quaternary ammonium salt (E)-4-(benzyloxy)-2-(cinnamo- yloxy)-N,N,N-trimethyl-4-oxobutan-l-aminium chloride (Cz3HzgNO4Cl2, Mr = 454.37) has been synthesized via the sequence of acetylation and esterification by using L-carnitine (L-4-N-trimethy- lammonium-3-hydroxybutyric acid, LC) and cinnamic acid as the starting materials, and its crystal structure was determined by single-crystal X-ray diffraction method. The crystal belongs to monoclinic, space group P212121 with a = 10.1670(4), b = 10.4488(4), c = 22.9795(11)A, V = 2441.18(18)A3, Z = 4, Dc = 1.236 g/cm3,μ(MoKa) = 0.293 mm-1, F(000) = 960, Flack factor = -0.01(11), the final R = 0.0489 and wR = 0.1550 for 3350 observed reflections (I 〉 2σ(/)) and R = 0.0953 for all 5648 unique reflections. The crystal structure involves a conjugated system which shows a reverse olefin structure.展开更多
The crystal structure of the title compound (C25H28N5O5P,Mr=509.49) has been determined by single-crystal X-ray diffraction.The crystal is of monoclinic,space group P21/c with a=13.0726(4),b=13.4513(4),c=15.103...The crystal structure of the title compound (C25H28N5O5P,Mr=509.49) has been determined by single-crystal X-ray diffraction.The crystal is of monoclinic,space group P21/c with a=13.0726(4),b=13.4513(4),c=15.103(1),β=93.650(1)°,V=2650.29(14)3,Z=4,Dc= 1.277 g/cm3,F(000)=1072,μ(MoKα)=0.147 mm-1,the final R=0.0748 and wR=0.1956 for 3186 observed reflections (I 〉 2σ(I)).The fused triazolopyrimidine system ring is coplanar,the dihedral angles between the triazolopyrimidine and C(1)-C(3)-C(5) phenyl,the triazolopyrimidine and C(17)-C(19)-C(21) phenyl,and the two phenyl rings are 66.87,58.79 and 80.11o,respectively.Intramolecular N(5)-H(5A)…O(3) and intermolecular C(2)-H(2)…N(4),C(18)-H(18)…O(3),C(19)-H(19)…O(2) and C(24)-H(24C)…N(4) hydrogen bonds together with C-H…π interactions contribute to the stability of the structure and result in a three-dimensional framework.The preliminary bioassay indicates that the title compound exhibits moderate herbicidal activity against dicotyledonous plants (Brassica campestris L) at the concentration of 100 mg/L.展开更多
A metal-organic coordination polymer {[Zn(Pht)(4,4'-bipy)(H2O)2]·2H2O}n (Pht = phthalate, 4,4'-bipy = 4,4'-bipyridine) 1 has been hydrothermally synthesized and characterized by elemental analysis, IR,...A metal-organic coordination polymer {[Zn(Pht)(4,4'-bipy)(H2O)2]·2H2O}n (Pht = phthalate, 4,4'-bipy = 4,4'-bipyridine) 1 has been hydrothermally synthesized and characterized by elemental analysis, IR, TG, fluorescence spectrum and single-crystal X-ray diffraction. Yellow crystals crystallize in the monoclinic system, space group P2/n, a = 7.6346(14), b = 11.316(2), c = 10.8133(19) ,A, β = 92.A.A,A.(3)°, V = 933.3(3) A^3, C18H20N2O8Zn, Mr = 457.73, Dc = 1.629 g/cm^3, F(000) = 472, Z = 2,μ(MoKa) = 1.367 mm^-1, the final R = 0.0323 and wR = 0.0821 for 1859 observed reflections (Ⅰ〉 2σ(Ⅰ)). The structure of 1 exhibits a two-dimensional bilayer framework formed by hydrogen bonding interactions. Furthermore, 1 shows yellow photoluminescent property at room temperature.展开更多
A new nickel(Ⅱ) complex, C34H38N8NiO4, has been prepared and characterized by X-ray diffraction analysis. It crystallizes in the monoclinic system, space group P21/c with a = 11.715(5), b = 12.328(5), c =11.113...A new nickel(Ⅱ) complex, C34H38N8NiO4, has been prepared and characterized by X-ray diffraction analysis. It crystallizes in the monoclinic system, space group P21/c with a = 11.715(5), b = 12.328(5), c =11.113(5)A, β= 92.589(5)°, Z = 2, Dc = 1.411 g/cm^3,μ = 0.658 mml, the final R = 0.0427 and wR = 0.1099 for 2229 observed reflections with I 〉 2σ(I). The complex is a centrosymmetric plane in which nickel(Ⅱ) is coordinated in a regular octahedron to the ligand phenytoin through the nitrogen atoms of ethylenediamine, imine and amine. The complex was valued for its antimicrobial activity against bacterial strands using the agar diffusion method, and found to be active against the four test bacterial organisms. Preliminary screening for antimicrobial activities showed that the title complex is quite active against standard strains of Salmonella species, Staphylococcus aureus, Bacillus pumilus and Eschierichia coli.展开更多
The title compound C6H4(C7H5N2)2 was prepared by the condensation of o-phenyl- enediamine with o-phthalic acid and characterized by elemental analysis, IR, UV and H NMR 1 spectra, and its stru...The title compound C6H4(C7H5N2)2 was prepared by the condensation of o-phenyl- enediamine with o-phthalic acid and characterized by elemental analysis, IR, UV and H NMR 1 spectra, and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to orthorhombic system, space group Pbcn with a = 17.928(8), b = 8.828(4), c = 9.752(4)?, Z = 4, V = 1543.4(12) ?3, Dc = 1.336 g/cm3, Mr = 310.35, λ(MoKα) = 0.71073 ?, μ = 0.082 mm-1, F(000) = 648, R = 0.0405 and wR = 0.1092. A total of 1693 unique reflections were collected, of which 1319 with I > 2σ(I) were observed. It is shown that the compound molecule belongs to C2 point group. A one-dimensional chain structure was formed by the intermolecular hydrogen bonds (N(2)–H… N(1)).展开更多
A new metal-organic coordination polymer [Zn(ipt)(im)2]2n·3nH2O 1 has been obtained by using hydrothermal synthesis and characterized by elemental analysis, IR, TG, fluorescence spectrum and single-crystal X-...A new metal-organic coordination polymer [Zn(ipt)(im)2]2n·3nH2O 1 has been obtained by using hydrothermal synthesis and characterized by elemental analysis, IR, TG, fluorescence spectrum and single-crystal X-ray diffraction. The complex crystallizes in monoclinic, space group P2(1/n) with a = 10.653(3), b = 17.891(6), c = 10.743(4)A^°,β= 117.093(5)°, V= 1822.9(10) A^°3, Mr= 413.65, Dc = 1.507 g/cm^3,/t(MoKa) = 1.390 mm^-1, F(000) = 840, Z = 4, the final R = 0.0444 and wR = 0.1066 for 2434 observed reflections (I〉 2σ(I)). Furthermore, compound 1 shows blue photoluminescent property at room temperature.展开更多
A new coordination polymer associated with zinc ion,[Zn(Tda)(bpp)] n (1,H 2 tda=thiophene-2,5-dicarboxylic acid,bpp=1,3-bis(4-pyridyl)propane),was prepared under solvothermal conditions,and characterized by si...A new coordination polymer associated with zinc ion,[Zn(Tda)(bpp)] n (1,H 2 tda=thiophene-2,5-dicarboxylic acid,bpp=1,3-bis(4-pyridyl)propane),was prepared under solvothermal conditions,and characterized by single-crystal X-ray diffraction,elemental analysis and IR spectra.The complex belongs to monoclinic,space group P2 1 /c with a=9.8799(4),b=12.0430(6),c=15.4269(9),β=95.424(5) o,V=1827.33(16) 3,Z=4,D c=1.577 g/cm 3,S=1.074,μ=1.486 mm-1,F(000)=888,M r=433.80,R=0.0359 and wR=0.0968 for 2685 observed reflections (I 2σ(Ⅰ)).Complex 1 displays an interesting 2D lattice structure.In 1,four coordinated zinc ions were bridged by Tda and bpp ligands to generate a (4,4) two-dimensional layer.The thermogravimetric analysis,powder X-ray diffraction (XRD) and luminescent properties for 1 also have been explored.展开更多
The title compound N-((3,5-dimethylphenyl)carbamoyl)-1-methyl-3-(trifluoromethyl)-1 H-pyrazole-4-carboxamide(C(15)H(15)F3N4O2) was synthesized, and its structure was confirmed by 1 H NMR, H RMS and X-ray d...The title compound N-((3,5-dimethylphenyl)carbamoyl)-1-methyl-3-(trifluoromethyl)-1 H-pyrazole-4-carboxamide(C(15)H(15)F3N4O2) was synthesized, and its structure was confirmed by 1 H NMR, H RMS and X-ray diffraction. It crystallizes in the triclinic system, space group P1 with a = 11.7147(5), b = 11.7935(5), c = 13.6620(5) A, α = 69.755(7)°, β = 66.182(6)°, γ = 72.100(7)°, Dc = 1.423 g/cm^3, Z = 4, V = 1588.88(11) A^3, the final R = 0.0347 and wR = 0.1005 for 7171 observed reflections with I 〉 2σ(I). The preliminary biological test showed that the title compound has antifungal activities against Fusarium oxysporum, Pseudomonas syringae, Corynespora mazei and Botrytis cinerea at 100 μg/mL as 5.19%, 53.50%, 88.55% and 70.62%, respectively. The docking results indicated the hydrogen bonds formed between the compound and SHD.展开更多
A metal-organic coordination polymer [Ni(PDC)(bix)(H20)]n (H2PDC = 2,4-pyri- dinedicarboxylic acid, bix = 1,4-bis(imidazol-l-ylmethyl)-benzene) 1 has been hydrothermally synthesized and characterized by elem...A metal-organic coordination polymer [Ni(PDC)(bix)(H20)]n (H2PDC = 2,4-pyri- dinedicarboxylic acid, bix = 1,4-bis(imidazol-l-ylmethyl)-benzene) 1 has been hydrothermally synthesized and characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. Blue crystals crystallize in the monoclinic system, space group C2/c with a = 25.1475(18), b = 13.1621(9), c = 14.2739(10)A, β= 118.4150(10)°, V= 4155.4(5)A3, C21H19N5NiO5, Mr = 480.12, Dc = 1.535 g/cm3, F(000) = 1984, Z = 8, μ(MoKa) = 0.979 mm-1, the final R = 0.0478 and wR = 0.1004 for 3727 observed reflections (I 〉 2σ(I)). The structure of 1 exhibits a one-dimensional chain-like structure.展开更多
A novel La complex with methyl-2-pyridyl ketone benzoyl hydrazone has been synthesized and determined by single crystal X-ray diffraction. The crystal is monoclinic with space group C2/c, a =1 7081(3) nm, b =1 ...A novel La complex with methyl-2-pyridyl ketone benzoyl hydrazone has been synthesized and determined by single crystal X-ray diffraction. The crystal is monoclinic with space group C2/c, a =1 7081(3) nm, b =1 5660(3) nm, c =1 3512(3) nm, α=90 00°, β=94 39(1)°, γ=90 00°, V =3 6037(12) nm 3, Z =4 . The complex is a ten-coordinated one with a lanthanum ion surrounded by a N 4O 6 set. The crystal structure is stabilized by hydrogen bonds between water molecules and NO - 3 anions.展开更多
The title compound N-(2,6-difluorobenzoyl)-N'-[5-(4-trifluoromethylphenyl)-1,3,4-thiadiazol-2-yl]urea(C17H9F5N4O2S,Mr = 428.34) has been synthesized by the reaction of 2-amino-5-(4-trifluoromethylphenyl)-1,3,...The title compound N-(2,6-difluorobenzoyl)-N'-[5-(4-trifluoromethylphenyl)-1,3,4-thiadiazol-2-yl]urea(C17H9F5N4O2S,Mr = 428.34) has been synthesized by the reaction of 2-amino-5-(4-trifluoromethylphenyl)-1,3,4-thiadiazole with 2,6-difluorobenzoyl isocyanate,and its crystal structure was determined by single-crystal X-ray diffraction.The crystal belongs to monoclinic,space group P21/n with a = 10.7316(13),b = 10.5617(13),c = 16.037(2) ,β = 106.408(2)°,V = 1743.6(4) 3,Z = 4,Dc = 1.632 g/cm3,μ = 0.260 mm-1,F(000) = 864,the final R = 0.0599 and wR = 0.1420 for 3467 observed reflections with I〉 2σ(I).The urea group,which adopts a planar configuration mediated by the intramolecular N-H...O hydrogen bond,is nearly coplanar with the thiadiazole and 4-trifluoromethylbenzene rings.The title compound was found to exhibit good fungicidal activity against Rhizoctonia solani and Botrytis cinerea.展开更多
The crystal structure of 2(1-phenyl-3-methyl-5-chloro-1H-pyrazol-4-yl)-3-(1- naphthoylamido)-4-thiazolidinone (C24H19ClN4O2S, Mr = 462.94) has been determined by single- crystal X-ray diffraction method. The crystal b...The crystal structure of 2(1-phenyl-3-methyl-5-chloro-1H-pyrazol-4-yl)-3-(1- naphthoylamido)-4-thiazolidinone (C24H19ClN4O2S, Mr = 462.94) has been determined by single- crystal X-ray diffraction method. The crystal belongs to monoclinic, space group P21/c with a = 11.623(5), b = 11.579(5), c = 16.619(7) ? b = 90.112(8), V = 2237(2) 3, Z = 4, Dc = 1.375 g/cm3, m = 0.294 mm-1, F(000) = 960, R = 0.0492 and wR = 0.0768 for 3932 unique reflections with 1897 observed ones (I > 2s(I)). X-ray analysis reveals that there exist both intra-and intermolecular hydrogen bonds in the crystal lattice.展开更多
One novel binuclear copper(Ⅱ) complex [Cu 2 (Hpt) 2 (CO 3) 2 (H 2 O) 2 ]·H 2 O with copper carbonate and 3-(pyridin-2-yl)-1,2,4-triazole (Hpt) was hydrothermally synthesized and characterized by IR a...One novel binuclear copper(Ⅱ) complex [Cu 2 (Hpt) 2 (CO 3) 2 (H 2 O) 2 ]·H 2 O with copper carbonate and 3-(pyridin-2-yl)-1,2,4-triazole (Hpt) was hydrothermally synthesized and characterized by IR and X-ray diffraction analysis.The complex crystallizes in triclinic,space group P2 1 /n with a=0.6862(1),b=0.7805(1),c=1.1983(2) nm,α=72.03(2),β=107.72(3),γ=75.28(2)o,V=0.5884 nm 3,D c=2.105 g/cm 3,Z=1,F(000)=357,GOOF=1.041,the final R=0.01859 and wR=0.04348.The whole molecule is composed of two cooper ions,two Hpt molecules,two carbonate and three water molecules,forming a binuclear structure.The crystal structure shows that the cooper ion is coordinated with three nitrogen atoms from two Hpt molecules,two oxygen atoms from one carbonic acid and one water molecule,forming a distorted square pyramidal geometry.The TG analysis result shows that the title complex is stable under 131.0 ℃.展开更多
A new 3d-4fheterometallic polymer {[Sm2Cu(PDC)2(SO4)2(H20)6]·2H2O}n 1 has been synthesized by Sm2O3, Cu(SO4)2·5H2O and pyridine-3,5-dicarboxylic acid under hydrothermal conditions. The compound cryst...A new 3d-4fheterometallic polymer {[Sm2Cu(PDC)2(SO4)2(H20)6]·2H2O}n 1 has been synthesized by Sm2O3, Cu(SO4)2·5H2O and pyridine-3,5-dicarboxylic acid under hydrothermal conditions. The compound crystallizes in triclinic system, space group Pi, with a = 6.352(7), b = 10.040(10), c = 10.315(11) A, α = 94.958(14), β = 95.556(7), γ = 99.747(14)°, V = 641.7(12)A3, Z = 1, M, = 1030.63, Dc= 2.651 Mg/m3,μ = 5.615 mm-1, F(000) = 491, the final R = 0.0491 and wR = 0.1345 for 2098 observed reflections with I 〉 2σ(I). The compound is a three-dimensional network structure in which infinite lanthanide-carboxylate chains are linked by [Cu($04)2]2- metalloligands to form a mixed-metal coordination network.展开更多
基金supported by the Science and Technology Research Projects of the Education Department of Jilin Province (No. 2012.479)
文摘A metal-organic coordination polymer [Cd(tdc)(bimb)(μ2-H2O)]n (H2tdc = thiophe-ne-2,5-dicarboxylic acid, bimb = 1,4-bis(imidazol-l-yl)-butane) 1 has been hydrothermally synthe- sized and characterized by elemental analysis, IR, TG, luminescence spectrum and single-crystal X-ray diffraction. Colorless crystals crystallize in the triclinic system, space group P^-1 with a = 5.8945(3), b = 10.3129(5), c = 11.2226(5) A, a = 95.1430(10),β = 97.9020(10), γ = 90.5910(10)°, V = 672.84(6) A^3, C11H11CdN2O5S, Mr= 395.68, De = 1.953 g/cm^3, μ(MoKa) = 1.797 mm^-1, F(000) = 390, Z = 2, the final R = 0.0209 and wR = 0.0508 for 2514 observed reflections (I 〉 2σ(I)). The structure of 1 exhibits a two-dimensional layer-like structure.
基金The project was supported by the Education Office of Jilin Province (No. 0047)
文摘A metal-organic coordination polymer [ZnE.s(phen)(BDC)2(OH)]2 (phen = 1,10- phenanthroline, BDC = benzene-1,4-dicarboxylic acid) 1 has been hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction, elemental analyses and IR spectroscopy. The complex crystallizes in the triclinic system, space group PI with a = 11.199(2), b = 11.593(2), c = 11.865(3)/A, α= 99.330(1), β = 111.506(1), γ = 104.804(1)^o, V= 1328.4(5)A^3, Dc= 1.722 g/cm^3, Z = 1, Mr = 1377.82, F(000) = 692,μ(MoKa) = 2.306 mm^-1, S = 1.093, R= 0.0281 and wR = 0.0756 for 4179 observed reflections (I 〉 2σ(/)). The coordination polyhedron around Zn(II) can be described as a tetrahedron, trigonal bipyramid and octahedron. It is worth noting that the crystal structure of 1 is composed of tetranuclear zinc clusters linked by {ZnO6} units.
基金sponsored by the open fund of key laboratory of functional organometallic materials of ordinary university in Hunan province (No. 09K099, 10K010)science and technology projects in Hunan province (No. 2010JT4041)sponsored by key discipline of Hunan Province and scientific development plan of Hengyang city (No. 2009KG52)
文摘A one-dimensional chain chlorodibenzyltin 2-quininate has been synthesized and characterized by IR, NMR spectra and elemental analysis. The crystal structure has been determined by X-ray diffraction. The crystal belongs to the monoclinic system, space group I4(—) with a = 19.1171(10), b = 19.1171(10), c = 12.5158(6) , Z = 8, V = 4574.1(4) 3, Dc = 1.477 g·cm-3, μ(MoKα) = 1.252 mm-1, F(000) = 2032, R = 0.0259 and wR = 0.0723. In the complex, the tin atom is six-coordinated to adopt a distorted octahedral configuration with bridging carboxyl of quinoline-2-carboxylic acid. The result of fluorescence spectrum analysis shows that the title complex at room temperature exhibits an intense photoluminescence with maximum emission at 364.2 nm (λex = 303.0 nm).
基金supported by the Science and Technology Development Project of Jilin Provincial Science&Technology Department(201205080)the Science and Technology Research Projects of the Education Office of Jilin Province(No.2013.384)
文摘A new complex[Co(NIPH)(mbix)]n(1,H2NIPH = 5-nitroisophthalic acid,mbix =l,3-bis(imidazol-l-ylmethyl)benzene) has been hydrothermally synthesized and structurally characterized by elemental analysis,IR spectrum,UV spectrum,TG and single-crystal X-ray diffraction.Pink crystals crystallize in the triclinic system,space group P1 with a = 8.3797(8),b= 10.2522(10),c= 13.4244(13) A,α=94.820(2),β=108.105(2),γ=104.816(2)°,V=1042.84(17) A^3,C(22)H(17)CoN5O6,Mr = 506.34,Dc = 1.613 g/cm^3,F(000) = 518,Z = 2,μ(MoKα) =0.876 mm^(-1),the final R = 0.0505 and wR = 0.1254 for 3267 observed reflections(I〉2σ(I)).The structure of 1 exhibits a two-dimensional network structure and is extended into a three-dimensional supramolecule through hydrogen bonds and n-n interactions.In addition,Natural Bond Orbital(NBO) analysis was performed by using the PBE0/LANL2 DZ method built in Gaussian 09 Program.The calculation results showed obvious covalent interactions between the coordinated atoms and Co(Ⅱ) ion.
基金supported by National Natural Science Foundation of China(No.21002090)the Key Innovation Team of Science and Technology in Zhejiang Province(2010R50018-06)the National Key Technologies R&D Program(2011BAE06B03-01)
文摘The title compound 4-(5-((2,4-dichlorobenzyl)thio)-4-phenyl-4H-1,2,4-triazol-3- yl)pyridine (C20HI4CI2N4S) was synthesized, and its structure was confirmed by 1H NMR, MS, elemental analyses and X-ray diffraction. It crystallizes in the monoclinic system, space group P21/c with a = 14.885(5), b = 8.597(2), c = 16.144(5)A,β= 114.505(4)°, V= 1879.8(10) A3, Z= 8 and R = 0.0320 for 3108 observed reflections with I 〉 2σ(I). The preliminary biological test shows that the title compound has activities against Stemphylium lyeopersici (Enjoji) Yamamoto, Fusarium oxysporum, sp. cueumebrium, and Botrytis cinerea with inhibitory to be 53.57%, 66.67% and 24.44%, respectively.
基金funded by the National Natural Science Foundation of China(No.21002090)the Key Innovation Team of Science and Technology in Zhejiang Province(2010R50018-06)the National Key Technologies R&D Program(2011BAE06B03-01)
文摘The title compound 2-(((6-chloropyridin-3-yl)methyl)thio)-5-(pyridin-4-yl)-1,3,4-thiadiazole 5(C26H18Cl2N8S4) was synthesized, and its structure was confirmed by 1H NMR, MS and elemental analyses and X-ray diffraction. It crystallizes in the triclinic system, space group P1 with a = 9.452(4), b = 12.335(4), c = 13.017(5) A, α = 90.624(5), β = 110.541(5), γ =104.879(4)°, Dc = 1.561 g/cm3, Z = 2, V = 1364.9(9) A3, F(000) = 656, the final R = 0.0300 and w R = 0.0635 for 4206 observed reflections with I 】 2σ(I). The preliminary biological test showed that the title compound has activities against Stemphylium lycopersici(Enjoji) Yamamoto, Fusarium oxysporum. sp. cucumebrium, and Botrytis cinerea with inhibitory activities to be 9.82%, 44.44% and 20.00%, respectively.
基金Supported by the NNSFC (No. 36072541)partly supported by the Youth Award of Shandong Province (No. 2005BS11005)+1 种基金the Doctoral Foundation of Ministry of Education of China (No. 20060422029)the Natural Science Foundation of Shandong Province (No. Y2004C02)
文摘A novel hydrochloride quaternary ammonium salt (E)-4-(benzyloxy)-2-(cinnamo- yloxy)-N,N,N-trimethyl-4-oxobutan-l-aminium chloride (Cz3HzgNO4Cl2, Mr = 454.37) has been synthesized via the sequence of acetylation and esterification by using L-carnitine (L-4-N-trimethy- lammonium-3-hydroxybutyric acid, LC) and cinnamic acid as the starting materials, and its crystal structure was determined by single-crystal X-ray diffraction method. The crystal belongs to monoclinic, space group P212121 with a = 10.1670(4), b = 10.4488(4), c = 22.9795(11)A, V = 2441.18(18)A3, Z = 4, Dc = 1.236 g/cm3,μ(MoKa) = 0.293 mm-1, F(000) = 960, Flack factor = -0.01(11), the final R = 0.0489 and wR = 0.1550 for 3350 observed reflections (I 〉 2σ(/)) and R = 0.0953 for all 5648 unique reflections. The crystal structure involves a conjugated system which shows a reverse olefin structure.
基金Supported by the NNSFC (No. 20872046)NSF of Hubei Province (No. 2008CDB086)
文摘The crystal structure of the title compound (C25H28N5O5P,Mr=509.49) has been determined by single-crystal X-ray diffraction.The crystal is of monoclinic,space group P21/c with a=13.0726(4),b=13.4513(4),c=15.103(1),β=93.650(1)°,V=2650.29(14)3,Z=4,Dc= 1.277 g/cm3,F(000)=1072,μ(MoKα)=0.147 mm-1,the final R=0.0748 and wR=0.1956 for 3186 observed reflections (I 〉 2σ(I)).The fused triazolopyrimidine system ring is coplanar,the dihedral angles between the triazolopyrimidine and C(1)-C(3)-C(5) phenyl,the triazolopyrimidine and C(17)-C(19)-C(21) phenyl,and the two phenyl rings are 66.87,58.79 and 80.11o,respectively.Intramolecular N(5)-H(5A)…O(3) and intermolecular C(2)-H(2)…N(4),C(18)-H(18)…O(3),C(19)-H(19)…O(2) and C(24)-H(24C)…N(4) hydrogen bonds together with C-H…π interactions contribute to the stability of the structure and result in a three-dimensional framework.The preliminary bioassay indicates that the title compound exhibits moderate herbicidal activity against dicotyledonous plants (Brassica campestris L) at the concentration of 100 mg/L.
基金The project was supported by the Education Office of Jilin Province (No. 0047)
文摘A metal-organic coordination polymer {[Zn(Pht)(4,4'-bipy)(H2O)2]·2H2O}n (Pht = phthalate, 4,4'-bipy = 4,4'-bipyridine) 1 has been hydrothermally synthesized and characterized by elemental analysis, IR, TG, fluorescence spectrum and single-crystal X-ray diffraction. Yellow crystals crystallize in the monoclinic system, space group P2/n, a = 7.6346(14), b = 11.316(2), c = 10.8133(19) ,A, β = 92.A.A,A.(3)°, V = 933.3(3) A^3, C18H20N2O8Zn, Mr = 457.73, Dc = 1.629 g/cm^3, F(000) = 472, Z = 2,μ(MoKa) = 1.367 mm^-1, the final R = 0.0323 and wR = 0.0821 for 1859 observed reflections (Ⅰ〉 2σ(Ⅰ)). The structure of 1 exhibits a two-dimensional bilayer framework formed by hydrogen bonding interactions. Furthermore, 1 shows yellow photoluminescent property at room temperature.
基金Supported by the Natural Science Foundation of Jiangsu Province (BK2005045)the Key Marine Biotechnology Lab of HHIT (2005HS001)
文摘A new nickel(Ⅱ) complex, C34H38N8NiO4, has been prepared and characterized by X-ray diffraction analysis. It crystallizes in the monoclinic system, space group P21/c with a = 11.715(5), b = 12.328(5), c =11.113(5)A, β= 92.589(5)°, Z = 2, Dc = 1.411 g/cm^3,μ = 0.658 mml, the final R = 0.0427 and wR = 0.1099 for 2229 observed reflections with I 〉 2σ(I). The complex is a centrosymmetric plane in which nickel(Ⅱ) is coordinated in a regular octahedron to the ligand phenytoin through the nitrogen atoms of ethylenediamine, imine and amine. The complex was valued for its antimicrobial activity against bacterial strands using the agar diffusion method, and found to be active against the four test bacterial organisms. Preliminary screening for antimicrobial activities showed that the title complex is quite active against standard strains of Salmonella species, Staphylococcus aureus, Bacillus pumilus and Eschierichia coli.
文摘The title compound C6H4(C7H5N2)2 was prepared by the condensation of o-phenyl- enediamine with o-phthalic acid and characterized by elemental analysis, IR, UV and H NMR 1 spectra, and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to orthorhombic system, space group Pbcn with a = 17.928(8), b = 8.828(4), c = 9.752(4)?, Z = 4, V = 1543.4(12) ?3, Dc = 1.336 g/cm3, Mr = 310.35, λ(MoKα) = 0.71073 ?, μ = 0.082 mm-1, F(000) = 648, R = 0.0405 and wR = 0.1092. A total of 1693 unique reflections were collected, of which 1319 with I > 2σ(I) were observed. It is shown that the compound molecule belongs to C2 point group. A one-dimensional chain structure was formed by the intermolecular hydrogen bonds (N(2)–H… N(1)).
基金The project was supported by the Education Office of Jilin Province (No. 0047)
文摘A new metal-organic coordination polymer [Zn(ipt)(im)2]2n·3nH2O 1 has been obtained by using hydrothermal synthesis and characterized by elemental analysis, IR, TG, fluorescence spectrum and single-crystal X-ray diffraction. The complex crystallizes in monoclinic, space group P2(1/n) with a = 10.653(3), b = 17.891(6), c = 10.743(4)A^°,β= 117.093(5)°, V= 1822.9(10) A^°3, Mr= 413.65, Dc = 1.507 g/cm^3,/t(MoKa) = 1.390 mm^-1, F(000) = 840, Z = 4, the final R = 0.0444 and wR = 0.1066 for 2434 observed reflections (I〉 2σ(I)). Furthermore, compound 1 shows blue photoluminescent property at room temperature.
基金supported by the Youth Foundation of Guangxi Normal University
文摘A new coordination polymer associated with zinc ion,[Zn(Tda)(bpp)] n (1,H 2 tda=thiophene-2,5-dicarboxylic acid,bpp=1,3-bis(4-pyridyl)propane),was prepared under solvothermal conditions,and characterized by single-crystal X-ray diffraction,elemental analysis and IR spectra.The complex belongs to monoclinic,space group P2 1 /c with a=9.8799(4),b=12.0430(6),c=15.4269(9),β=95.424(5) o,V=1827.33(16) 3,Z=4,D c=1.577 g/cm 3,S=1.074,μ=1.486 mm-1,F(000)=888,M r=433.80,R=0.0359 and wR=0.0968 for 2685 observed reflections (I 2σ(Ⅰ)).Complex 1 displays an interesting 2D lattice structure.In 1,four coordinated zinc ions were bridged by Tda and bpp ligands to generate a (4,4) two-dimensional layer.The thermogravimetric analysis,powder X-ray diffraction (XRD) and luminescent properties for 1 also have been explored.
基金funded by Zhejiang Provincial Science Foundation of China(No.LY16C140007)
文摘The title compound N-((3,5-dimethylphenyl)carbamoyl)-1-methyl-3-(trifluoromethyl)-1 H-pyrazole-4-carboxamide(C(15)H(15)F3N4O2) was synthesized, and its structure was confirmed by 1 H NMR, H RMS and X-ray diffraction. It crystallizes in the triclinic system, space group P1 with a = 11.7147(5), b = 11.7935(5), c = 13.6620(5) A, α = 69.755(7)°, β = 66.182(6)°, γ = 72.100(7)°, Dc = 1.423 g/cm^3, Z = 4, V = 1588.88(11) A^3, the final R = 0.0347 and wR = 0.1005 for 7171 observed reflections with I 〉 2σ(I). The preliminary biological test showed that the title compound has antifungal activities against Fusarium oxysporum, Pseudomonas syringae, Corynespora mazei and Botrytis cinerea at 100 μg/mL as 5.19%, 53.50%, 88.55% and 70.62%, respectively. The docking results indicated the hydrogen bonds formed between the compound and SHD.
基金supported by the Science and Technology Research Projects of the Education Department of Jilin Province(No.2012.358)
文摘A metal-organic coordination polymer [Ni(PDC)(bix)(H20)]n (H2PDC = 2,4-pyri- dinedicarboxylic acid, bix = 1,4-bis(imidazol-l-ylmethyl)-benzene) 1 has been hydrothermally synthesized and characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. Blue crystals crystallize in the monoclinic system, space group C2/c with a = 25.1475(18), b = 13.1621(9), c = 14.2739(10)A, β= 118.4150(10)°, V= 4155.4(5)A3, C21H19N5NiO5, Mr = 480.12, Dc = 1.535 g/cm3, F(000) = 1984, Z = 8, μ(MoKa) = 0.979 mm-1, the final R = 0.0478 and wR = 0.1004 for 3727 observed reflections (I 〉 2σ(I)). The structure of 1 exhibits a one-dimensional chain-like structure.
基金Supported by the National Natural Science Foundation of China( No. 2 98710 14 ) and the Foundation of Doctor byL anzhou U niversit
文摘A novel La complex with methyl-2-pyridyl ketone benzoyl hydrazone has been synthesized and determined by single crystal X-ray diffraction. The crystal is monoclinic with space group C2/c, a =1 7081(3) nm, b =1 5660(3) nm, c =1 3512(3) nm, α=90 00°, β=94 39(1)°, γ=90 00°, V =3 6037(12) nm 3, Z =4 . The complex is a ten-coordinated one with a lanthanum ion surrounded by a N 4O 6 set. The crystal structure is stabilized by hydrogen bonds between water molecules and NO - 3 anions.
基金supported by the Natural Science Foundation of Hubei Province (No. 2008CDB016)the Research Project for Innovative Research Team of Hubei University for Nationalities
文摘The title compound N-(2,6-difluorobenzoyl)-N'-[5-(4-trifluoromethylphenyl)-1,3,4-thiadiazol-2-yl]urea(C17H9F5N4O2S,Mr = 428.34) has been synthesized by the reaction of 2-amino-5-(4-trifluoromethylphenyl)-1,3,4-thiadiazole with 2,6-difluorobenzoyl isocyanate,and its crystal structure was determined by single-crystal X-ray diffraction.The crystal belongs to monoclinic,space group P21/n with a = 10.7316(13),b = 10.5617(13),c = 16.037(2) ,β = 106.408(2)°,V = 1743.6(4) 3,Z = 4,Dc = 1.632 g/cm3,μ = 0.260 mm-1,F(000) = 864,the final R = 0.0599 and wR = 0.1420 for 3467 observed reflections with I〉 2σ(I).The urea group,which adopts a planar configuration mediated by the intramolecular N-H...O hydrogen bond,is nearly coplanar with the thiadiazole and 4-trifluoromethylbenzene rings.The title compound was found to exhibit good fungicidal activity against Rhizoctonia solani and Botrytis cinerea.
文摘The crystal structure of 2(1-phenyl-3-methyl-5-chloro-1H-pyrazol-4-yl)-3-(1- naphthoylamido)-4-thiazolidinone (C24H19ClN4O2S, Mr = 462.94) has been determined by single- crystal X-ray diffraction method. The crystal belongs to monoclinic, space group P21/c with a = 11.623(5), b = 11.579(5), c = 16.619(7) ? b = 90.112(8), V = 2237(2) 3, Z = 4, Dc = 1.375 g/cm3, m = 0.294 mm-1, F(000) = 960, R = 0.0492 and wR = 0.0768 for 3932 unique reflections with 1897 observed ones (I > 2s(I)). X-ray analysis reveals that there exist both intra-and intermolecular hydrogen bonds in the crystal lattice.
基金Supported by the Hunan Provincial Department of Science and Technology Project (2009FJ3101)
文摘One novel binuclear copper(Ⅱ) complex [Cu 2 (Hpt) 2 (CO 3) 2 (H 2 O) 2 ]·H 2 O with copper carbonate and 3-(pyridin-2-yl)-1,2,4-triazole (Hpt) was hydrothermally synthesized and characterized by IR and X-ray diffraction analysis.The complex crystallizes in triclinic,space group P2 1 /n with a=0.6862(1),b=0.7805(1),c=1.1983(2) nm,α=72.03(2),β=107.72(3),γ=75.28(2)o,V=0.5884 nm 3,D c=2.105 g/cm 3,Z=1,F(000)=357,GOOF=1.041,the final R=0.01859 and wR=0.04348.The whole molecule is composed of two cooper ions,two Hpt molecules,two carbonate and three water molecules,forming a binuclear structure.The crystal structure shows that the cooper ion is coordinated with three nitrogen atoms from two Hpt molecules,two oxygen atoms from one carbonic acid and one water molecule,forming a distorted square pyramidal geometry.The TG analysis result shows that the title complex is stable under 131.0 ℃.
基金supported by the Youth Foundation of Luoyang Normal University(No.10000875)the Foundation of Education Department of Henan Province(No.2011A150021)
文摘A new 3d-4fheterometallic polymer {[Sm2Cu(PDC)2(SO4)2(H20)6]·2H2O}n 1 has been synthesized by Sm2O3, Cu(SO4)2·5H2O and pyridine-3,5-dicarboxylic acid under hydrothermal conditions. The compound crystallizes in triclinic system, space group Pi, with a = 6.352(7), b = 10.040(10), c = 10.315(11) A, α = 94.958(14), β = 95.556(7), γ = 99.747(14)°, V = 641.7(12)A3, Z = 1, M, = 1030.63, Dc= 2.651 Mg/m3,μ = 5.615 mm-1, F(000) = 491, the final R = 0.0491 and wR = 0.1345 for 2098 observed reflections with I 〉 2σ(I). The compound is a three-dimensional network structure in which infinite lanthanide-carboxylate chains are linked by [Cu($04)2]2- metalloligands to form a mixed-metal coordination network.