Synthesis,Crystal Structure and Properties of a Zinc(Ⅱ) Complex Based on 5-(1H-Tetrazol-5-yl)isophthalic Acid Ligand

A novel polymeric zinc(II) complex {[Zn_2(TIA)(H_2O)_3]?(NO_3)}_n(1, H_3TIA = 5-(1H-tetrazol-5-yl)isophthalic acid) has been synthesized in mixed solvents under solvothermal conditions and characterized by elemental analysis, IR spectroscopy and X-ray single-crystal diffraction. Complex 1 crystallizes in orthorhombic, space group Cmcm with a = 10.4210(6), b =23.3526(14), c = 6.9214(4) ?, V = 1684.37(17) ?3, Z = 4, C_9H_4N_5O_(10)Zn_2, Mr = 472.91, Dc = 1.865g/cm~3, F(000) = 932, λ(MoK α) = 2.909 mm-1, R = 0.0423 and wR = 0.1287. The complex has good thermal stability and excellent photoluminescent property.     

Synthesis,Crystal Structure and Properties of a 3-Fold Interpenetrating 3D Cd(Ⅱ) Complex Derived from 4-(2-Methyl-1H-imidazol-1-yl)benzoic Acid

A new Cd~Ⅱ coordination complex,namely [Cd(iba)_2]_n(1),was prepared by the hydrothermal reaction of Cd(NO_3)_2·4H_2O with 4-imidazol-1-yl-benzoic acid(Hiba). Single-crystal X-ray diffraction analysis shows that compound 1 crystallizes in monoclinic system,space group Cc with a = 11.403(4),b = 30.480(9),c = 7.732(3) ?,β = 130.189(4)o,V = 2503.0(1) ?~3,Z = 4,C_(22)H_(18)CdN_4O_4,Mr = 514.80,Dc = 1.666 g/cm~3,F(000) = 1032 and μ(Mo Kα) = 1.101 mm-1. The final R and wR are 0.0573 and 0.1823 for 4421 observed reflections with I 2σ(I). Each iba-ligand coordinates in a bidentate fashion,connecting the Cd(Ⅱ) atoms to form a 2D wave-shape layer structure,which can be simplified as a four-connected topological net. Interestingly,the 2D layers are further extended into a 3-fold interpenetrating 3D architecture. Compound 1 displays an emissive maximum at 455 nm in the solid state at room temperature and a response of the second harmonic generation(SHG) activity is approximately 0.8 times that of KDP.     

Synthesis,Crystal Structure and DNA-Binding Property of a New Cu(Ⅱ) Complex Based on 4-(Trifluoro-methyl)nicotinic Acid

A new complex[Cu_1.5(tfc)₃(H₂O)₄]·3H₂O (1,Htfc=4-(trifluoro-methyl) nicotinic acid) has been synthesized and characterized by X-ray single-crystal diffraction,elemental analysis,IR spectra and thermogravimetric analysis.1 belongs to orthorhombic system,space group Pccn with a=44.507(2),b=10.7710(6),c=11.7544(7)?,V=5634.9(6)?³,Z=1,D_c=1.803 mg·cm^-3,F(000)=3068,μ=1.266 mm^-1,the final R=0.0488and w R=0....     

Synthesis,Crystal Structure and Antifungal Activity of a New Zn(Ⅱ) Complex Based on 4-(5-(Pyridin-3-yl)-4H-1,2,4-triazol-3-yl) Benzoic Acid

A new complex[Zn(3,4-APT)2(H2 O)4]·8 H2 O(1,3,4-HAPT=4-(5-(pyridin-3-yl)-4 H-1,2,4-triazol-3-yl)benzoic acid)has been prepared and characterized by elemental analysis,X-ray single-crystal diffraction analysis,thermogravimetric analysis and infrared spectrum analysis.Theoretical calculation based on density functional theory(DFT)is also employed to explicate frontier orbitals of 3,4-HAPT.X-ray single-crystal diffraction analysis reveals that 1 belongs to the triclinic system,space group P1 with a=7.5123(3),b=8.6745(3),c=15.2074(6)?,α=78.469(1),β=87.387(1),γ=65.448(1)°,V=882.42(6)?,Z=1,D_c=1.528 g·cm^–3,μ=0.780 mm^–1,M_r=812.09,F(000)=424,the final R=0.0401 and wR=0.1136.Zn(II)ion is coordinated by two N atoms from two 3,4-HAPT as well as four O atoms from four coordinated water molecules,forming a 0D motif with distorted octahedral coordinated geometry.The adjacent 0 D units are linked into a 3 D supramolecular structure through hydrogen bonding interaction.In addition,complex 1 exhibits better antifungal activity against Colletotrichum gloeosporioides Penz than the ligand and metal salt by MIC,MBC tests and Kirby-Bauer disc diffusion method which exhibit potential application in the antifungal fields.     

Synthesis,Crystal Structure and Luminescence Properties of a Cadmium(Ⅱ) Complex Based on 2-Hydroxy-6-methylisonicotinic Acid

A new cadmium(Ⅱ) complex[Cd(Hminic)(IP)]_n(1,Hminic = 2-hydroxy-6-methylisonicotinic acid,IP = imidazo[4,5-f]-l,10-phenanthroline),has been synthesized by the reaction of a Hminic and auxiliary N-containing ligands with Cd(Ⅱ) ion under hydrothermal conditions.The complex was studied by elemental analysis,IR spectroscopy and X-ray crystallography.It is formulated as C_(20)H_(13)CdN_5O_3,crystallizes in monoclinic system,space group C2/c with α=9.6764(8),b = 26.767(2),c = 14.1332(11) A and β= 97.4510(10)°.V= 3629.7(5) A~3,Z = 8,Mr=483.75,D_c = 1.770 g/cm~3,F(000) = 1484 and μ= 1.237 mm~(-1).The final refinement gave R = 0.0309 and wR = 0.0703 for 4151 reflections with I 2σ(I).In the structure of 1,two Cd(Ⅱ) atoms are joined by a pair of μ_2-hydroxyl oxygen atoms giving rise to a dinuclear Cd(Ⅱ) unit which is bridged by Hminic linkers to form a 1D ladder-like polymer chain.The chelating ligand IP coordinated to the Cd(Ⅱ) atom,and alternately attached to both sides of the ladder-like polymer chain.Adjacent chains are further bound together by strong intermolecular hydrogen bonds and face-to-face π…πinteractions,resulting in the formation of a 3D supramolecular architecture.Furthermore,the thermal stability and luminescent properties of this complex and the free ligands have been investigated.     

Synthesis, Crystal Structure and Luminescent Properties of a Novel Zinc(Ⅱ) Complex of N-Acetyl-L-glutamic Acid and Imidazole Ligands

A novel complex (Zn(Im)2(A-glu)·0.5H2O (Im = imidazole, A-glu = N-acetyl- L-glutamic acid) has been synthesized from the reaction of A-glu with Zn(CH3COO)2(2H2O in the presence of Im at 65 ℃, and structurally characterized by single-crystal X-ray diffraction. The complex crystallizes in tetragonal, space group P43212 with a = b = 8.9078(6), c = 43.458(6) (A), C26H36N10O11Zn2, Mr = 795.39, V = 3448.3(6) (A)3, Dc = 1.532 g/cm3, Z = 4, μ(MoK() = 1.461 mm(1, F(000) = 1640, the final R = 0.0453 and wR = 0.0992. X-ray analysis reveals that the crystal structure is constructed by mixed ligands. A-glu adopts the bis-monodentate coordination mode linking two adjacent metal ions to form a one-dimensional chain. Zinc(Ⅱ) ions are four-coordinated with a distorted tetrahedral geometry. Luminescent properties of the complex have been inves- tigated.     

Synthesis,Crystal Structure and Theoretical Calculations of a New Co(Ⅱ) Coordination Polymer Based on 5-Nitroisophthalic Acid and Bis(imidazol) Ligands

A new complex[Co(NIPH)(mbix)]_n(1,H_2NIPH = 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)CoN_5O_6,M_r = 506.34,D_c = 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(I2σ(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.     

A Zinc(Ⅱ) Coordination Framework Based on Terpyridine and 5-Nitroisophthalic Acid Mixed Ligands: Synthesis,Crystal Structure and Fluorescence Property

A new coordination framework, {[Zn(L1)(5-nipc)]·H2O}n(1, L1 = 4ˊ-(4-pyridyl)-4,2ˊ:6ˊ,4ˊˊ-terpyridine, 5-nipc = 5-nitroisophthalic acid), has been prepared under hydrothermal conditions, and determined by single-crystal X-ray diffraction analyses and further characterized by elemental analyses, IR and powder X-ray diffraction. Complex 1 crystallizes in monoclinic, space group C2/c with a = 29.983(9), b = 13.709(3), c = 14.391(3)A, β = 114.93(4)°, V = 5364(2) A3, Dc = 1.493 g/cm3, C28H19N5O7 Zn, Mr = 602.85, F(000) = 2464, μ(Mo Kα) = 0.972 mm-1, Z = 8, R = 0.0935 and w R = 0.1509 for 4724 observed reflections(I 2σ(I)). The structure of 1 exhibits a three-dimensional(3D) network with a layer-pillar structure. The fluorescence property of 1 is also investigated.     

Synthesis, Structure and Thermochromic Properties of a Copper(Ⅱ) Complex Based on Naphthyl Carboxylate and Benzimidazolyl Ligands

One novel copper(Ⅱ) complex, [Cu(NAA)2(bim)2]·H2O (1, HNAA = a-naphthylacetic acid, bim = benzimidazole) has been synthesized and characterized by X-ray single-crystal diffraction analysis, elemental analysis, and IR spectrum. It crystallizes in monoclinic, space group C2/c with a = 1.15969(12), b = 1.9757(2), c = 1.45763(16) nm, β = 104.712(2)°, V = 3.2298(6) nm3, Z = 4, C38H32N4O5Cu, Mr = 688.22, Dc = 1.418 g/cm-3, μ = 0.729 mm-1, S = 1.039, F(000) = 1428, the final R = 0.0380 and wR = 0.0912 for 2849 unique reflections. In 1, two carboxylate and two benzimidazole ligands coordinate to the central Cu(Ⅱ) atom by a bidentate chelate mode. Interesting, reversible thermochromic properties of 1 can be observed and investigated by thermal analysis method.     

Hydrothermal Synthesis and Crystal Structure of a New Manganese(Ⅱ) Complex with 2,4-Pyridine-dicarboxylic Acid and 2,2'-Bipyridine Ligands

A new metal-organic complex [Mn_2(PDC)_2(bipy)_2(H_2O)_2] (H_2PDC=2,4-pyridinedicarboxylic acid,bipy=2,2'-bipyridine) 1 has been hydrothermally synthesized and structurally characterized by elemental analysis,IR spectrum,TG and single-crystal X-ray diffraction. The compound crystallizes in triclinic,space group P~(-)1 with α=7.376(3),b=9.990(4),c=11.950(5)(A),α=75.217(5),β=78.052(5),γ=70.655(5)°,V=796.0(5)(A)~3,C_(34)H_(26)Mn_2N_(6O)O_(10),M_r=788.49,D_c= 1.645 g/cm~3,μ(MoKa) = 0.866 mm~(-1),F(000)=235,Z=1,the final R=0.0425 and wR=0.0700 for 1971 observed reflections (Ⅰ > 2σ(Ⅰ)). In the crystal structure,the manganese atom is six-coordinated by two carboxylate oxygen atoms from two different PDC ligands,one aqua ligand,and three nitrogen atoms from 2,2'-bipy and PDC ligands,giving a distorted octahedral geometry. It exhibits a three-dimensional supramolecular network defined by O-H…O hydrogen-bonding interactions.     

Synthesis,Crystal Structure and Catalytic Properties of a 2D Cobalt(Ⅱ) Coordination Polymer Based on Mixed Ligands

A new Co(II) metal-organic coordination polymer based on flexible bis(imidazole) and aromatic dicarboxylate co-ligands, namely [Co(bix)(nph)]n(H2nph = 3-nitrophthalic acid, bix = 1,4-bis(imidazole-1-ylmethyl)benzene), has been hydrothermally synthesized and characterized by elemental analyses, TG, IR spectroscopy and single-crystal X-ray diffraction. It crystallizes in the triclinic space group P1 with a = 9.3767(14), b = 10.1451(15), c = 12.1488(17), α = 102.6450(10), β = 108.856(2), γ = 98.807(2)°, V = 1035.3(3)3, Z = 2, C22H17 Co N5O6, Mr = 506.34, Dc = 1.624 g/cm3, μ = 0.882 mm-1 and F(000) = 518. In the complex, the nph2- ligands connect neighbouring cobalt atoms to form binuclear [Co(nph)]2 subunits, which are linked by pairs of bix ligands to form a 2D honeycomb-like(6,3) network. In addition, the compound is further extended into a 3D supramolecular architecture by π···π stacking interactions. Moreover, the luminescence and catalytic properties of the complex are investigated.     

Synthesis,Crystal Structure,Theoretical Calculation,and Photophysical Property of a New Cd(Ⅱ) Complex Based on N-heterocyclic Ligand and Isophthalic Acid

A new metal-organic coordination complex[Cd(imp)(m-bdc)]_n (1,ipm=5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methoxyphenol,m-bdc=isophthalic acid) has been synthesized by hydrothermal reaction and characterized by elemental analysis,thermogravimetric (TG) analysis,infrared spectrum (IR) and single-crystal X-ray diffraction.Complex 1 crystallizes in monoclinic,space group C2/c with a=15.373(5),b=16.719(5),c=19.406(6)A,β=106.995(5)°,V=4770(2)A³,C₂₈H₁₈Cd N₄O₆,M_r=618.86,D_c=1.724 g/cm³,μ(Mo Kα)=0.971 mm^–1,F(000)=2480,Z=8,the final R=0.0391 and w R=0.1044 for 4701 observed reflections (I>2σ(I)).Single-crystal X-ray diffraction reveals that 1 exhibits a one-dimensional (1D) double-chain architecture,and the H-bond intersections link the 1D double-chain architecture into a 2D layer structure.TG analysis shows clear courses of weight loss,which corresponds to the decomposition of different ligands.We also study the luminescent properties of complex 1.In addition,to elucidate the essential electronic characters of this complex,theoretical calculation analysis was performed by the PBE0/LANL2DZ method in Gaussian 03 Program.     

A New Cd(Ⅱ) Coordination Compound Based on 4-(1,2,4-Triazol-4-yl)phenylacetic Acid:Synthesis,Structure and Photoluminescence Property

A new complex [Cd_2(L)_2(Cl)_2(H_2O)]_n(1) was synthesized by reacting CdCl_2·2.5 H_2O with 4-(1,2,4-triazol-4-yl)phenylacetic acid(HL) ligand.The structure of the complex was characterized by single-crystal X-ray diffraction,IR spectroscopy,elemental analysis and PXRD.Complex 1 crystallizes in triclinic,space group P21/c with a = 11.4303(8),b = 14.1792(10),c = 14.6857(10) ?,β = 96.3780(10)o,V = 2365.4(3) ?~3,Z = 4,C_(20)H_(16)Cl_2N_6O_5Cd_2,M_r = 716.09,D_c = 2.011 g/cm3,μ = 2.069 mm~(-1),S = 1.051,F(000) = 1392,the final R = 0.0458 and wR = 0.0949 for 5402 observed reflections(I 2σ(I)).Complex 1 is a two-dimensional(2D) layer structure and non-covalent bonding interactions such as C–H···π and π···π extend the 2D to form a three-dimensional supramolecular polymer.     

Synthesis and Crystal Structure of a Novel Terpyridine-based Cd(Ⅱ) Complex

A novel terpyridine-based complex CdL'S2 (L'= oxide of L; L = 10-hexyl-3-(2,6-di(pyridine-2-yl)pyridine-4-yl)-10H-phenothiazine) has been solvothermally synthesized and characterized by FT-IR spectroscopy, elemental analysis, 1 H NMR and X-ray crystallography. The sulfur of phenothiazine moiety was oxidized when the crystal is formed. The complex C36H37CdN5O2S3 crystallizes in triclinic, space group P1 with a = 9.4452(9), b = 13.0181(14), c = 14.6721(18), α = 73.872(1), β = 81.531(1), γ = 87.547(2)°, V = 1714.2(3)3 , Mr = 780.29, Dc = 1.512 g·cm-3 , μ = 0.861 mm-1 , F(000) = 800, Z = 2, the final R = 0.0456 and wR = 0.1059 for Ⅰ > 2σ(Ⅰ). The Cd(Ⅱ) is coordinated by two terminal sulfur ions and three pyridyl nitrogen atoms in a distorted trigonal bipyramidal geometry. Universal hydrogen bonds between the neighboring molecules have generated a supramolecular arrangement which contributes to the stability of the title complex. Fluorescence property and thermogravimetry of the complex have also been investigated and discussed.     

Synthesis and Crystal Structure of a New Copper(Ⅱ) Complex with 4-Cyanobenzoic Acid

A new Cu(Ⅱ) complex [Cu(4-cba)(l,10-phen)(H2O)2](NO3) (4-Hcba = 4-cyanobenzoic acid) has been synthesized by solvothermal reaction in an ethanol/water mixed solution at 100℃ and structurally characterized by single-crystal X-ray diffraction. Crystallographic data: C20H16CuN4O7, Mr= 487.91, triclinic, space group P1, a = 7.8420(2), b = 9.1070(2), c = 15.1140(6) A,α=76.889(9), β = 81.332( 11 ), γ = 74.844(11 )°, V = 1009.89(5) A3, Z = 2, Dc = 1.605 g/cm3, F(000)=498,μ=1.134 mm-1,the final R = 0.0379 and wR = 0.0865 for 2977 observed reflections with I ＞ 2σ(Ⅰ).The Cu(Ⅱ) atom is coordinated by two terminal water molecules, one chelating 1,10-phen molecule and one monodentate 4-cba ligand to form a slightly distorted square pyramid. The title complex molecules are connected through hydrogen bonds and π-π stacking interactions to generate a 2D layered network. The thermogravimetric analysis of the title complex has also been discussed.     

Hydrothermal Synthesis,Crystal Structure and Fluorescent Property of a Cd(Ⅱ) Complex Based on Biimidazole and Isonicotinate-N-oxide

A new complex [Cd(H2biim)2(H2O)2]·(ino)2·4H2O (H2biim = 2,2'-biimidazole, ino = isonicotinate-N-oxide) has been prepared and characterized by single-crystal X-ray diffraction analysis, IR and fluorescence spectra analysis. The crystal is of triclinic system, space group P1 with a = 7.5380(6), b = 8.0402(7), c = 13.5094(11) , α = 104.269(1), β = 93.604(1), γ = 98.349(1)°, V = 780.93(11) 3, Mr = 765.00, Dc = 1.627 g/cm3, F(000) = 390, μ = 0.776 mm-1 and Z = 1. The final R = 0.0322 and wR = 0.0825 for 7038 observed reflections with I 2σ(I) and R = 0.0341 and wR = 0.0832 for all data. The title complex exhibits an infinite chain-like structure through bridging isonicotinate-N-oxide. Strong interchain hydrogen bonds between isonicotinate-N-oxide and H2biim result in the robust 3-D supramolecular architecture. Moreover, the complex shows strong photoluminescence with emission maximum at λ = 401 nm upon λex = 330 nm.     

Synthesis,Crystal Structure and DNA-Binding Property of a Mn(Ⅱ) Complex Based on 5-(Tri-fluoromethyl)pyridine-2-carboxylic Acid

A new complex Mn(Htpc)_2(H_2O)_2(1, Htpc = 5-(trifluoromethyl)pyridine-2-carboxylic acid) has been synthesized and characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. 1 belongs to triclinic system, space group P■ with a = 5.0885(10), b = 6.5574(13), c = 14.016(3) ?, β = 90.67(3)o, V = 436.34(17) ?~3, Z = 1, D_c = 1.793 g·cm~(-3), μ = 0.855 mm~(-1), Mr = 471.18, F(000) = 235, the final R = 0.0454 and wR = 0.1134 for 1998 observed reflections with I 2σ(I). The Mn(Ⅱ) ion is coordinated by two N and two O atoms from two Htpc as well as two O atoms from two coordinated water molecules, forming a 0D motif with distorted octahedral coordinate geometry. The adjacent 0D units are linked into 1D chains through hydrogen bond O(1W)–H(1 WB)···O(2), and via the O(1 W)–H(1 WA)···O(1) hydrogen bond the neighboring 1D chains are connected into a 2D supramolecular layer. Moreover, the interactions between the ligand and its complex with CT-DNA were studied by EtBr fluorescence probe, which suggested that these compounds bind to CT-DNA through an intercalation mode. The binding constants were 0.41 and 0.64 for Htpc and complex 1, respectively. It indicates that the interaction between complex 1 and CT-DNA is stronger than Htpc.     

Synthesis,Structure,and Surface Photo-electric Properties of a New Zn(Ⅱ) Coordination Complex Constructed from 2-(1H-benzotriazol-1-yl)acetic Acid and 1,10-Phenanthroline Ligands

A new binuclear Zn~Ⅱ coordination complex,Zn_2(bta)(phen)_2(Cl)_3(1,Hbta = 2-(1Hbenzotriazol-1-yl)acetic acid and phen = 1,10-phenanthroline),has been synthesized and characterized by single-crystal X-ray diffraction,IR spectroscopy,elemental,and photoluminescent analysis.Complex 1 crystallizes in triclinic system,space group P1 with a = 9.3040(19),b = 10.694(2),c =16.841(3) ?,α = 101.18(3),β = 105.77(3),γ = 91.72(3)°,V= 1575.8(5) ?~3,C_(32)H_(22)Zn_2Cl_3N_7O_2,M_r =773.66,D_c = 1.631 g/cm~3,Z = 2,F(000) = 780,μ = 1.820 mm~(-1),the final R = 0.1238 and wR =0.1131.X-ray diffraction analyses indicate that 1 displays two crystallographic independent Zn~Ⅱmetal centers with a distorted tetragonal pyramidal(ZnN_4O) and a tetrahedral(ZnNCl_3) geometries,respectively.The phen serves as a common N,N'-bidentate ligand,and the bta~- as a unique N,O-bridged ligand in 1.In the crystal,1 forms a stable 3D supramolecular architecture by trifurcated hydrogen bonding C-H…C1 interactions and C-H…π,π…π stacking.1 showed photo-electric conversion properties.