Hydrothermal Synthesis,Crystal Structure and Properties of a New Binuclear Nickel(Ⅲ) Complex with 3-(Pyridin-2-yl)-1,2,4-triazole

A new binuclear nickel(II) complex Ni₂(HPT)_4(H₂O)₃ (1) has been hydrothermally synthesized with nickel hydroxide,3,4-pyridine dicarboxylic acid and 3-(pyridin-2-yl)-1,2,4-triazole (HPT) in the mixed solution (the volume ratio of methanol and water is 1:4).It crystallizes in tetragonal space group P4₂/n,with a=20.844(1),b=20.844(1),c=7.2463(7)A,V=3148.2(5)A³,D_c=1.587 g/cm³,Z=4,μ(Mo Ka)=1.257,F(000)=1544,the final GOOF=1.043,R=0.0437 and w R=0.1297.The crystal structure shows that the whole molecule consists of two nickel ions which are bridged by fourμ₂-η¹:η^0-3-(pyridin-2-yl)-1,2,4-triazole anions.The coordination environment of Ni(II) ion is Ni N₆,giving a distorted octahedral geometry.The thermal stability and fluorescent and magnetic properties of the complex were investigated.     

Hydrothermal Synthesis,Crystal Structure and Thermal Stability of a Binuclear Copper（Ⅱ） Complex with 3-（Pyridin-2-yl）-1,2,4-triazole

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 ℃.     

Solvothermal Synthesis,Crystal Structure and Characterization of a New Binuclear Nickel(Ⅱ)Complex with 2-(4-Methylbenzoyl)benzoic Acid

A new binuclear nickel(Ⅱ) complex[Ni_2(MBBA)_2(HPT)_2(H_2O)_2]·2H_2O (1) was synthesized with nickel hydroxide,2-(4-methylbenzoyl)benzoic acid (HMBBA) and 3-(pyridin-2-yl)-1H-1,2,4-triazole (HPT).It crystallizes in the monoclinic space group P2_1/n with a=14.5902(13),b=8.8191(6),c=17.6120(14)?,β=110.830(9)o,V=2118.0(3)?~3,M_r=958.26,D_c=1.503 g/cm~3,Z=2,μ(Mo Ka)=0.959,F(000)=992,the final GOOF=1.001,R=0.0353 and w R=0.09864.Each central Ni(II) ion is coordinated by two oxygen and three nitrogen atoms,forming a distorted square pyramidal geometry.The XRD,TG,spectrum analysis and magnetic properties of 1 were studied.     

Synthesis,Crystal Structure and Fluorescent Properties of a Cadmium(Ⅱ) Complex with 3-(Pyridin-4-yl)-5-(pyrazin-2-yl)-1H-1,2,4-triazole

Compound [Cd_(1.5)(ppt)Br_2(H_2O)]_(2n)(1),where Hppt = 3-(pyridin-4-yl)-5-(pyrazin-2-yl)-1H-1,2,4-triazole,has been synthesized under hydrothermal conditions and characterized by elemental analysis,IR spectra,powder XRD,and X-ray diffraction.Compound 1 crystallizes in the triclinic system,space group P1 with a = 7.4402(6),b = 8.0570(7),c = 12.8674(11) ?,α = 89.7300(10),β = 89.8570(10),γ = 68.3910(10)°,V = 717.13(10) ?3,Z = 1,Dc = 2.638 g/cm3,μ = 7.824 mm~(-1),F(000) = 534,the final R = 0.0324 and w R = 0.1084 for 2324 observed reflections with I 2σ(I).X-ray diffraction analyses revealed that complex 1 is a 2D layered coordination polymer constructed from the linkage of [Cd_3(μ-Br)_4] trinuclear units with ppt-spacers,and a 3D supramolecular architecture is further assembled in 1 via hydrogen-bonding contacts.Fluorescence measurements show that 1 has medium fluorescent emission at 450 nm.     

Hydrothermal Synthesis,Crystal Structure,Spectrum Properties and Quantum Chemical Calculation of a Trinuclear Copper（Ⅱ） Complex with 3-（Pyridin-2-yl）-1,2,4-triazole

A three-dimensional framework copper(Ⅱ) coordination polymer with copper carbonate basic and 3-(pyridin-2-yl)-1,2,4-triazole (Hpt) has been hydrothemally synthesized.The complex (2,C14 H10 CuN8 ·3H2 O) crystallizes in tetragonal,space group P4 2 /n,a=2.08581(12),b=2.08581(12),c=0.72331(4) nm,M r=761.73,V=3.1468(3) nm 3,Dc=1.608 g/cm 3,Z=4,F(000)=1552,GOOF=1.07,R=0.0515 and wR=0.1689.Every asymmetric unit molecular structure of the complex is composed with one copper ion,one and half water molecules and two Hpt molecules.Each copper ion is coordinated with five nitrogen atoms from four Hpt molecules,forming a distorted square pyramidal geometry.The fluorescence spectrum analysis shows that the title complex at room temperature exhibits intense photoluminescence with maximum emission at 450 nm.The quantum chemistry calculation study on the complex has been performed.The stability,some frontier molecular orbital energies and composition characteristics of some frontier molecular orbitals of the complex have been investigated.     

Hydrothermal Synthesis,Crystal Structure and Properties of One Binuclear Nickel(Ⅱ) Complex with 3-(2-Pyridiyl)-1H-1,2,4-triazole

A new binuclear nickel(Ⅱ) complex [Ni_2(C_7 N_4 H_5)_3(C_9 H_9 O_2)]n has been hydrothermally synthesized with nickel sulfate, 3-(pyridin-2-yl)-~1 H-1,2,4-triazole and 3,5-dimethylbenzoic acid(3,5-DMBA). It crystallizes in the triclinic space group P1 with a = 11.5769(7), b = 12.3115(7), c = 12.6431(7) ?, α = 81.4860(10)o, β = 64.2830(10)o, γ = 63.7130(10)o, V = 1453.45(15) ?~3, D_c = 1.604 g/cm~3, Z = 2, F(000) = 720, the final GOOF = 1.048, R = 0.0285 and wR = 0.0628. The crystal structure shows that the whole molecule consists of two nickel ions bridged by three μ_2-η~1:η~0-3-(pyridin-2-yl)-1,2,4-triazole anions. The coordination environment of Ni(Ⅱ) ion is NiO_2 N_4 and NiN_5, giving a distorted octahedral geometry and square pyramidal geometry respectively. The luminescence and thermal properties of the complex were investigated.     

Synthesis and Crystal Structure of Binuclear Complex of Copper(Ⅱ)Chloroacetate with Acetamine

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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.     

Thiocyanate-controlled Copper(Ⅱ)-L-arginine Complex:Synthesis,Crystal Structure and Characterization

A novel thiocyanate-controlled copper(Ⅱ)-L-arginine complex with the formula of Cu(Arg)(SCN)_2(1,Arg:L-arginine) has been obtained from aqueous solution and structurally characterized by single-crystal X-ray diffraction method.Crystal data:orthorhombic,space group P2_12_12_1,a = 6.0156(5),b = 12.1905(11),c = 18.4203(16) ?,V = 1350.8(2) ?~3,Z = 4,μ = 1.933mm~(-1),F(000) = 724,S = 1.084,the final R = 0.0410,wR = 0.0754 for 1893 observed reflections with I 2σ(I),and R = 0.0559,wR = 0.0820 for all reflections.In addition,elemental analysis,IR,TG-DTG and magnetism characterization are presented.     

Hydrothermal Synthesis,Crystal Structure and Properties of a New Copper(Ⅱ) Coordination Polymer with 3-(2-Pyridiyl)-1H-1,2,4-triazole(Hpt)

A new copper(Ⅱ) coordination polymer [Cu_2(C_7H_5N_4)_2(3-C_6H_5NO_2)_2]_n(1) has been hydrothermally synthesized with copper hydroxide, 3-(pyridin-2-yl)-1,2,4-triazole(Hpt) and 3-pyridinecarboxylic acid(3-PCA). It crystallizes in the monoclinic space group C2/c, with a=16.854(2), b=7.8616(8), c=20.630(2) ?, β=111.126(2)o, V=2549.7(5) ?3, Dc=1.723 g/cm3, Z=8, F(000)=1336, the final GOOF=1.065, R=0.0380 and w R=0.0972. The whole molecule consisting of two copper ions are bridged by two μ_2-η~1:η~0-3-(pyridin-2-yl)-1,2,4-triazole anions. The coordination environment of Cu(1) ion is CuO_2N_4, giving a distorted octahedron geometry. 1 exhibits antiferromagnetic interaction, and the electron transfer of 1 is irreversible in electrode reactions and the TG analysis shows that 1 is stable below 235 ℃.     

Synthesis and Crystal Structure of Copper(Ⅱ)Complex with N-Acetoxyl-picolinamide

Using Cu(Ⅱ) as the template, a complex {[Cu2L2(H2O)2] 4H2O}n (L = N-acetoxyl- picolinamide) has been successfully synthesized and characterized by single-crystal X-ray diffrac tion. The crystal is of monoclinic, space group C2/c, with a = 24.144(5), b = 7.1622(14), c = 17.283(4) (A), C16H24Cu2N4O12, Mr = 591.47, β = 131.73(3)°, V = 2230.3(8) (A)3, Z = 4, Dc= 1.761 g/cm3, F(000) = 1208,μ = 1.978 mm-1, R = 0.0400 and wR = 0.1099. The copper (Ⅱ) ion is five coordinated with a distorted square pyramidal geometry. The complex can be viewed as a one dimensional chain structure by carboxylic bridges among copper atoms. In the complex there exist hydrogen bonding interactions to stabilize the structure.     

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 and Crystal Structure of a New Mononuclear Copper Complex

<正>A new kind of Cu (II) complex [Cu(tpmb)2Cl2]·CH3OH·H2O (tpmb = 1,3,5-tri(2-pyrimidinyl)sulfanylmethyl-2,4,6-trimethylbenzene) was synthesized, and its structure has been determined by X-ray single-crystal diffraction. It crystallizes in the triclinic, space group P 1 with a = 8.8397(2), b = 13.327(3), c = 13.926(3) A, α = 63.27(3), β = 86.96(3), r = 80.68(3)°, V = 1445.6(5) A3, C49H51Cl2CuN12O2S6, Mr= 1166.82,Z=1, F(000) = 604, Dc = 1.340 g/cm3, μ = 0.735 mm-1, R = 0.0545 and wR = 0.1575 for 4521 observed reflections (I > 2σ(I)). X-ray analysis reveals that the Cu (II) ion is coordinated by two Cl- anions and two nitrogen atoms from different pyrimidine groups, forming a square structure.     

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

1 INTRODUCTION Exploration on the syntheses and properties of car- boxylate complexes, especially aromatic carboxylate complexes, has always been a fascinating and chal- lenging research field for decades either in coor- dination chemistry or in functional materials[1, 2]. Cy- anobenzoic acid (Hcba) possessing two functional coordination groups should display structural diver- sities on the formation of complexes[3～15]. In particu- lar, the copper(II) carboxylate complexes bearing spe- …     

Synthesis and Crystal Structure of a Novel Binuclear Cu(Ⅱ) Complex with Tetradentate Schiff-base Ligand

A novel binuclear complex ([Cu2(μ2-shed)(hshed)]·(ClO4)·H2O, h2shed = N-salicylidene-N′-(2-hydroxyethyl)ethylenediamine) has been synthesized and structurally characterized by X-ray diffraction analysis. It crystallizes in monoclinic, space group P21/c with a = 12.511(10), b =15.750(12), c = 14.281(12) (A), β = 100.564(14)°, C22H31ClN4O9Cu2, Mr = 658.04, V= 2766(4) (A)3, Z =4, Dc = 1.580 g/cm3, μ(MoKα) = 1.689 mm-1, F(000) = 1352, the final R = 0.0528 and wR = 0.1433 for 4880 independent reflections with Rint = 0.0577. The complex is a binuclear copper compound,and two Cu(Ⅱ ) ions in the binuclear cation are in different coordination environments. The Cu(1) ion adopts a distorted square pyramidal geometry (τ = 0.22) with four donor atoms (N2O2) of the ligand in the basal plane, and one hydroxyl oxygen atom with protonated form occupying the apical position.The Cu(2) ion assumes the geometry of a distorted square plane with four donor atoms (N2O2) of the ligand. The Cu…Cu separation is 3.103 (A). In addition, N-H…O and C-H…O intermolecular hydrogen bonding interactions link these binuclear cations into a quasi one-dimensional chain along the a axis.     

Synthesis and Crystal Structure of Binuclear Complex of Copper（Ⅱ）Chl

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Synthesis and Crystal Structure of a New Three-dimensional Supramolecule of Copper(Ⅱ)Schiff Base Complex

A new three-dimensional supramolecule composed of copper-Schiff base complex,[Cu(naphdien)]Cl·H2O,where naphdien is Schiff base of 2-hydroxy-1-naphthaldehyde and diethyle-netriamine,has been synthesized and determined by single-crystal X-ray diffraction.It belongs to the monoclinic system,space group P21/c,with a=7.3490(15),b=7.0847(16),c=30.845(3)(A),β=95.33(3)°,V=1599.O(5)(A)3,Z=4,C15H20ClCuN3O2,Mr=373.33,Dc=1.551 g/cm3,μ=1.543mm-1,F(000)=772,R=0.0536 and wR=0.0927 for 2788 unique reflections with 1659 observed ones(I＞2σ(I)).In the crystal structure,mononuclear units[Cu(naphdien)]Cl·H2O are linked into a two-dimensional framework via strong hydrogen bonds,and extended into a three-dimensional supramolecular structure through π-π stacking interactions.     

Hydrothermal Synthesis,Crystal Structure and Properties of a 1D Chain Copper(Ⅱ) Polymer with 3-(2-Pyridiyl)-1H-1,2,4-triazole(Hpt)

A new 1D copper(Ⅱ) polymer [Cu(Hpt)(3,5-DMBA)]n has been hydrothermally synthesized with copper acetate,3-(pyridin-2-yl)-1,2,4-triazole(Hpt) and 3,5-dimethylbenzoic acid(3,5-DMBA). It crystallizes in triclinic space group P1,with a = 8.1974(6),b = 8.3280(6),c = 12.5021(9) ?,α = 84.3320(10),β = 71.8870(10),γ= 65.4560(10)o,V = 737.44(9) ?~3,Dc = 1.612 g/cm3,Z = 2,F(000) = 366,GOOF = 1.035,R = 0.0298 and w R = 0.0855. The crystal structure is a one-dimensional(1-D) chain in which the Cu(Ⅱ) is five-coordinated with square pyramidal geometry. The crystal structure shows that the whole molecule consists of two copper ions bridged by two μ12-η:η0-3,5-dimethylbenzoic acid anions and two 3-(pyridin-2-yl)-1,2,4-triazole molecules. The coordination environment of Cu(Ⅱ) ion is CuO+2N_3. The luminescence and thermal properties of the complex were investigated.