Synthesis,Crystal Structure and Theoretical Calculations of a Manganese(Ⅱ) Coordination Polymer Assembled by 2,5-Thiophenedicarboxylic Acid and 3-(2-Pyridyl)pyrazole Ligands

A new Mn(Ⅱ) complex, [Mn_(0.5)(tdc)_(0.5)(L)]_(2n)(1, H2 tdc = 2,5-thiophenedicarboxylic acid, L = 3-(2-pyridyl)pyrazole), has been successfully synthesized under hydrothermal conditions. Its structure has been determined by single-crystal X-ray diffraction analysis, elemental analyses, IR, TG and UV spectrum. Single-crystal X-ray diffraction analysis reveals that complex 1 belongs to the orthorhombic system, space group Pnna with a = 11.5184(6), b = 16.8399(8), c = 11.7249(5) ?, V = 2274.26(19) ?3, Z = 4, D3c = 1.505 g/cm, μ = 0.715 mm-1, Mr = 515.41, F(000) = 1052, the final R = 0.0336 and w R = 0.0802 with I 2σ(I). It exhibits a one-dimensional zigzag-chain structure, which was stabilized through intermolecular C–H···O and intramolecular N–H···O hydrogen bonding interactions. Moreover, we analyzed Natural Bond Orbital(NBO) by using the PBE0/LANL2 DZ method built in Gaussian 09 Program. The calculation results showed obvious covalent interaction between the coordinated atoms and Mn(Ⅱ) ion.     

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.     

Synthesis and Crystal Structure of a New Zn(Ⅱ) Coordination Polymer Constructed by 1,2,4,5-Benzenetetracarboxylate

A new Zn(Ⅱ) coordination polymer [Zn3(btec)(OH)2(H2O)2]n (1, btec = 1,2,4,5- benzenetetracarboxylate) has been synthesized by hydrothermal reaction and its structure was determined by single-crystal X-ray diffraction analysis. The title compound crystallizes in mono- clinic, space group C2/c, with a = 19.580(3), b = 5.0137(8), c = 15.975(3), β = 121.629(2)°, V = 1335.3(4)3, C10H8O12Zn3, Mr = 516.27, Z = 4, Dc = 2.568g/cm3, μ = 5.419 mm-1, F(000) = 1016, R = 0.0590 and Rw = 0.1279 for 1110 observed reflections (I > 2σ(I)). X-ray analysis shows that the asymmetric unit of the title compound contains two crystallographically unique Zn(Ⅱ) atoms which are connected through the bridging carboxylate oxygen atoms of the btec ligands and μ2-bridging oxygen atoms of water molecules to generate an infinite one-dimensional chain. The adjacent chains are linked together through the benzene rings of the btec ligands to form a two-dimensional polymeric network. The adjacent two-dimensional layers are further connected together by the benzene rings of btec ligands to give the final three-dimensional structure. The benzene rings act as pillars between two layers.     

Synthesis,Crystal Structure and Theoretical Calculations of a Three-dimensional Supramolecular Cadmium(Ⅱ) Coordination Polymer

A new metal-organic cadmium coordination polymer [Cd(pzdc)0.5(L)]n·n H_2O(1, H2 pzdc = pyrazine-2,3-dicarboxylic acid, HL = 3-(2-pyridyl)pyrazole) has been successfully synthesized under hydrothermal conditions. The structure has been determined by single-crystal X-ray diffraction analysis, elemental analyses, IR and fluorescence spectrum. Brown crystals crystallize in the orthorhombic system, space group Fdd2 with a = 11.2636(9), b = 38.296(3), c = 10.5795(8) ?, V = 4563.5(6) ?3, C11 H9 CdN 4 O3, Mr = 357.62, Dc = 2.082 g/cm3, μ(Mo Kα) = 1.924 mm-1, F(000) = 2800, Z = 16, the final R = 0.0169 and w R = 0.0443 for 2106 observed reflections(I 2s(I)). It shows a two-dimensional network structure and extends into a three-dimensional supramolecular framework through π-π stacking interactions. Moreover, we analyzed Natural Bond Orbital(NBO) by using the PBE0/LANL2 DZ method built in Gaussian 03 Program. The calculation results showed obvious covalent interaction between the coordinated atoms and Cd(Ⅱ) ion.     

A New Two-dimensional Cd(Ⅱ) Complex Assembled by 1,3,5-Benzenetricarboxylic Acid and 3-(2-Pyridyl)pyrazole

A new 2D coordination polymer, {[Cd_5(BTC)_2(L)_4(H_2O)_2]_n·2H_2O}_n(1, H_3BTC = 1,3,5-benzenetricarboxylic acid, HL = 3-(2-pyridyl)pyrazole) was synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction, powder XRD, IR, TGA, fluorescence spectrum and elemental analysis techniques. Complex 1 belongs to the monoclinic system, P2_(1/c) space group, with a = 8.8732(4), b = 17.5179(7), c = 17.8123(7) ?, β = 103.1830(10)°, V = 2695.77(19) ?~3 and Z = 2. It features a 2D network constructed by BTC and L ligand. In addition, we analyzed Natural Bond Orbital(NBO) by using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results indicated obvious covalent interactions between the coordinated atoms and Cd(Ⅱ) ion.     

A New Luminescent Cd(Ⅱ) Coordination Polymer Constructed with 2-(Carboxymethoxy) benzoic Acid

In this work, we synthesized a new Cd(Ⅱ) coordination polymer, [Cd(L)(cmb)H_2O]· H_2O(1), by using mixed 2-(carboxymethoxy)benzoic acid(H2 cmb) and typical chelating N-donor ligands 2-(2-fluoro-6-fluorophenyl)-1 H-imidazo[4,5-f][1,10]phenanthroline ligand(L). 1 crystallizes in monoclinic, space group P21/c with a = 17.6150(8), b = 9.7811(4), c = 18.1603(8) ?, β = 118.9150(10)o, V = 2738.9(2) ?~3, Z = 4, C28 H20 CdF2 N4 O7, Mr = 674.88, Dc = 1.637 g/cm3, F(000) = 1352, μ(Mo Ka) = 0.865 mm–1, R = 0.0643 and w R = 0.1976. In 1, the cmb2– anions link neighboring Cd(Ⅱ) atoms in a bis-chelating mode, yielding a one-dimensional chain structure along the b axis. The L ligands are attached on one side of the chain through chelating the Cd(Ⅱ) atoms, and are stacked with those of an adjacent chain through π-π interactions to generate a one-dimensional double-chain structure. Furthermore, the one-dimensional double-chains are stacked by C–H???π interactions between the carbon atom of L ligand and the benzene ring of cmb2–ligand to give a layer structure. Moreover, the solid state luminescent property of 1 was also investigated at room temperature.     

A New Co(Ⅱ) Coordination Compound Constructed by Tripyridyltriazole and Pyromellitic Acid:Synthesis,Crystal Structure and Antifungal Activity

A new coordination compound, [Co(L~(223))_2(H_2O)_2]·H_2pm(1, L~(223) = 3,4-bis(2-pyridyl)-5-(3-pyridyl)-1,2,4-triazole and H4 pm = pyromellitic acid), has been synthesized. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, IR spectrum analysis and thermogravimetric analysis. Single-crystal X-ray diffraction analysis reveals that complex 1 belongs to the triclinic system, space group P1 with a = 10.2470(8), b = 10.2879(9), c = 10.2951(11) ?, α = 109.398(2), β = 97.6590(10), γ = 95.3260(10)°, V = 1003.60(16) ?3, Z = 1, Dc = 1.565 g/cm~3, μ = 0.508 mm~(-1), Mr = 945.73, F(000) = 485, the final R = 0.0562 and w R = 0.0783 with I 2σ(I). Two L223 as chelating ligands link one Co(II) ion to form a 0D motif. Furthermore, the 0D motifs are linked into a 2D coordination pattern with hydrogen bonds. In addition, the antifungal effects of the ligand and the complex were evaluated by the disc diffusion method against Colletotrichum gloeosporioides Penz. 1 represents antifungal activity with high levels of inhibitory potency which is larger than the corresponding ligand.     

A New Cd(Ⅱ) Coordination Polymer Constructed by 1,10-Phenanthroline Derivative: Syntheses,Structure, Physical Properties and Theoretical Calculation

A new Cd(Ⅱ) coordination polymer, [Cd(L)_2(H_2O)]_n(1), has been hydrothermally synthesized by using 1-(1 H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)naphthalen-2-ol(HL),(3-(4-(carboxymethoxy)phenyl)acrylic acid and Cd(NO_3)·4 H_2O. It crystallizes in monoclinic, space group P2_(1/c) with a = 19.41(2), b = 11.078(12), c = 20.09(2) ?, β = 116.824(17)o, V = 3855(7) ?~3, Z = 4, C_(46)H_(28)CdN_8O_3, Mr = 853.17, Dc = 1.470 g/cm~3, F(000) = 1728, μ(Mo Ka) = 0.621 mm~(-1), R = 0.0338 and wR = 0.0890. 1 shows a one-dimensional(1 D) zigzag chain structure. The neighboring chains are extended into a two-dimensional(2 D) layer structure by π-π interactions between adjacent L ligands. In addition, Natural Bond Orbital(NBO) analysis was performed by the B3LYP/LANL2DZ method in Gaussian 09 Program. The calculation results show the obvious covalent interaction between the coordinated atoms and Cd(Ⅱ) ion.     

Synthesis and Crystal Structure of a Novel 1D Magnesium (Ⅱ) Coordination Polymer Constructed by L-Cysteic Acid

A novel coordination polymer [Mg(L)(H2O)2]·H2O] (LH2=L-cysteic acid) has been synthesized and characterized by elemental analysis, IR and single-crystal X-ray diffraction.The crystal crystallizes in orthorhombic system, space group P212121, with a=5.962(3), b=11.224(6), c=13.664(7)(A), V=914.3(8) (A)3, Z=4, Mr=245.50, Dc=1.783 g/cm3,μ=0.445 mm-1,flack parameter=0.32(16), F(000)=512, the final R=0.0458 and wR=0.1172 for 1578 observed reflections with I ＞ 2σ(Ⅰ). The Mg(Ⅱ) atom shows an octahedral geometry defined by two carboxyl O atoms from two different L-cysteic acid ligands, one carboxyl O atom and one amino N atom from the adjacent ligand, and two aqua ligands. The Mg(Ⅱ) atoms are bridged by L-cysteic acid ligands, leading to a 1D infinite zigzag chain. In the structure there are extensive hydrogen bonds,through which the complex completes its 3D framework structure.     

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

A new Co(Ⅱ) coordination polymer has been successfully synthesized under hydrothermal conditions [Co(C2O4)(mbix)]n(1, H2C2O4 = oxalic acid, mbix = 1,3-bis(imidazol-1-ylmethyl)benzene). Its structure has been determined by elemental analyses, IR, UV spectroscopy and single-crystal X-ray diffraction analysis. Pink crystals crystallize in the triclinic system, space group P1 with a = 8.8666(7), b = 9.5859(8), c = 10.8537(9) , α = 67.6810(10), β = 66.1260(10), γ = 77.1300(10)°, V = 777.77(11), C16H14CoN4O4, Mr = 385.24, Dc = 1.645 g/cm3, F(000) = 394, Z = 2, μ(Mo Kα) = 1.134 mm-1, the final R = 0.0482 and w R = 0.1231 for 2968 observed reflections(Ⅰ 2σ(Ⅰ)). It shows a two-dimensional(2D) network structure. The intermolecular C–H···O hydrogen bonding and π-π stacking interactions extend complex 1 into a 3D supramolecular architecture andplay an important role in stabilizing 1. 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 interaction between the coordinated atoms and Co(Ⅱ) ion.     

Two New Zn(Ⅱ) and Co(Ⅱ) Coordination Polymers Constructed by 4-Bromobenzoic Acid and 1,4-Bis(imidazol-1-yl)-butane: Synthesis,Crystal Structure and Theoretical Calculations

Two new coordination polymers, [Zn(bba)_2(bib)]_(2n)(1) and [Co_(0.5)(bba)(bib)_(0.5)]_(2n)(2)(Hbba = 4-bromobenzoic acid, bib = 1,4-bis(imidazol-1-yl)-butane), have been hydrothermally designed and synthesized, and their structures were determined by elemental analyses, IR spectroscopy, TG, fluorescence spectroscopy, X-ray single-crystal and powder diffraction. Complexes 1 and 2 both belong to the monoclinic system and exhibit one-dimensional zigzag chain-like structure. In addition, we analyzed Natural Bond Orbital(NBO) in using the PBE0/LANL2 DZ method built in Gaussian 03 Program. The calculation results indicated the obvious covalent interaction between the coordinated atoms and Zn(Ⅱ), Co(Ⅱ) ions.     

Synthesis,Crystal Structure and Theoretical Calculations of a Zinc(Ⅱ) Coordination Polymer Assembled by Pyrazine-2,3-dicarboxylic Acid and Bis(imidazol) Ligands

A new metal-organic coordination polymer [Zn(pzdc)(mbix)]_n·nH_2O(H_2pzdc = pyrazine-2,3- dicarboxylic acid, mbix = 1,3-bis(imidazol-1-ylmethyl)-benzene) 1 has been hydrothermally synthesized and structurally characterized by elemental analysis, IR, TG, fluorescence spectrum and single-crystal X-ray diffraction. Yellow crystals crystallize in monoclinic system, space group P2_1/n with a = 8.5519(6), b = 14.8764(10), c = 16.4108(11) ?, β = 103.4520(10)o, V = 2030.5(2) ?~3, C_(20)H_(18)N_6O_5Zn, M_r = 487.77, D_c = 1.596 g/cm~3, F(000) = 1000, Z = 4, μ(MoK α) = 1.257 mm~(-1), the final R = 0.0260 and w R = 0.0706 for 3445 observed reflections(I 2σ(I)). The structure of 1 exhibits a one-dimensional chain-like structure. In addition, natural bond orbital(NBO) analysis was performed by the PBE0/LANL2DZ method in Gaussian 03 Program. The calculation results show obvious covalent interaction between the coordinated atoms and Zn(Ⅱ) ion.     

A New Manganese(Ⅱ) Coordination Compound Constructed by 1,10-Phenanthroline Derivative and Chlorine Anions: Synthesis,Crystal Structure and Theoretical Calculation

The new manganese(Ⅱ) coordination compound, [Mn(Cl)_2(L)_2](1, L = 11-fluorodipyrido[3,2-a:2?,3?-c]phenazine), has been achieved under hydrothermal conditions. The structure of compound 1 was determined by single-crystal X-ray diffraction. 1 crystallizes in monoclinic system, space group C2/c with a = 8.419(2), b = 12.286(2), c = 28.451(6) ?, β = 95.889(3)°, V =2927.5(10) ?~3, Z = 4, C_(36) H_(16) MnF_2 Cl_2 N_8, M_r = 724.41, D_c = 1.644 g/cm~3, F(000) = 1460, μ(Mo Ka)= 0.691 mm~(-1), R = 0.0445 and wR = 0.0982. Adjacent compounds are stacked by one type of π-πinteraction among L ligands to generate a 1D supramolecular chain. Further, the 1D supramolecular chains are stacked by another type of π-π interaction among L ligands to give a 2D supramolecular layer. Moreover, the C-F···π interactions between the carbon atom of the L ligand and the pyrazine ring of the adjacent L ligand further stabilize the supramolecular layer of 1. In addition, natural bond orbital(NBO) analysis has been calculated by the B3LYP/LANL2DZ method, which shows obvious covalent interaction between the coordinated atoms and Mn(Ⅱ) ion.     

A Chinese Lantern-like 2D Cu(Ⅱ) Coordination Polymer Constructed by Bis-imidazole and Dicarboxylate Co-ligands: Synthesis,Crystal Structure and Photocatalytic Activity

A new Cu(II) coordination polymer, {[Cu(1,3-BIP)(TFBDC)]·DMF}n(1,1,3-BIP is a 1,3-bis(imidazole)propane, and H2TFBDC is 2,3,5,6-tetrafluoroterephthalic acid) was prepared under solvothermal conditions and characterized by single-crystal and powder X-ray diffraction, IR spectra, thermogravimetric analyses and elemental analyses. The single-crystal X-ray diffraction reveals that metal coordination polymer 1(MCP 1) shows a two-dimensional sheet layer structure, which is further reinforced through strong intermolecular hydrogen bonding to form a 3 D supramolecular framework. Furthermore, the photocatalytic experiment result indicates the degradation ratios of methyl orange(MO) reach 83.4% within 180 minutes when MCP 1 acts as catalyst.     

Synthesis and Crystal Structure of a Novel 1D Magnesium(II) Coordination Polymer Constructed by L-Cysteic Acid

A novel coordination polymer [Mg(L)(H2O)2]·H2O] (LH2 = L-cysteic acid) has been synthesized and characterized by elemental analysis, IR and single-crystal X-ray diffraction. The crystal crystallizes in orthorhombic system, space group P212121, with a = 5.962(3), b = 11.224(6), c = 13.664(7) , V = 914.3(8) 3, Z = 4, Mr = 245.50, Dc = 1.783 g/cm3, μ = 0.445 mm–1, flack parameter = 0.32(16), F(000) = 512, the final R = 0.0458 and wR = 0.1172 for 1578 observed reflections with I > 2σ(I). The Mg(II) atom shows an octahedral geometry defined by two carboxyl O atoms from two different L-cysteic acid ligands, one carboxyl O atom and one amino N atom from the adjacent ligand, and two aqua ligands. The Mg(II) atoms are bridged by L-cysteic acid ligands, leading to a 1D infinite zigzag chain. In the structure there are extensive hydrogen bonds, through which the complex completes its 3D framework structure.     

A Manganese(Ⅱ) Coordination Polymer Constructed from Phosphonate Ligand:Synthesis,Crystal Structure and Magnetic Properties

A coordination polymer formulated as[Mn(5-pncH₂)₂H₂O](1,5-pncH₃=5-phosphono-1-naphthalenecarboxylic acid),was hydrothermally synthesized and magnetically characterized.Compound 1 features a three-dimensional structure in which the inorganic chains of[Mn(O-P-O)]_n are cross-linked by the organic groups of phosphonate ligands.Magnetic measurements of 1 indicate that dominant antiferromagnetic interactions are mediated between the Mn^Ⅱ centers.     

Synthesis and Crystal Structure of a Novel 1D Magnesium （Ⅱ） Coordination Polymer Constructed by L-Cysteic Acid

A novel coordination polymer [Mg(L)(H2O)2]·H2O] (LH2=L-cysteic acid) has been synthesized and characterized by elemental analysis, IR and single-crystal X-ray diffraction.The crystal crystallizes in orthorhombic system, space group P212121, with a=5.962(3), b=11.224(6), c=13.664(7)(A), V=914.3(8) (A)3, Z=4, Mr=245.50, Dc=1.783 g/cm3,μ=0.445 mm-1,flack parameter=0.32(16), F(000)=512, the final R=0.0458 and wR=0.1172 for 1578 observed reflections with I ＞ 2σ(Ⅰ). The Mg(Ⅱ) atom shows an octahedral geometry defined by two carboxyl O atoms from two different L-cysteic acid ligands, one carboxyl O atom and one amino N atom from the adjacent ligand, and two aqua ligands. The Mg(Ⅱ) atoms are bridged by L-cysteic acid ligands, leading to a 1D infinite zigzag chain. In the structure there are extensive hydrogen bonds,through which the complex completes its 3D framework structure.     

Synthesis,Crystal Structure and Theoretical Calculations of a Nickel(Ⅱ) Coordination Polymer Assembled by 4,4'-Oxydibenzoic Acid and 1,3-Bis(imidazol-1-ylmethyl)-benzene Ligands

A new metal-organic coordination polymer [Ni(oba)(mbix)(H2O)]n·n H2O(H2oba = 4,4‘-oxydibenzoic acid,mbix = 1,3-bis(imidazol-1-ylmethyl)-benzene) 1 has been hydrothermally synthesized and structurally characterized by elemental analysis,IR,TG,UV and single-crystal X-ray diffraction.Green crystals crystallize in the triclinic system,space group P1 with a = 10.1915(18),b = 11.415(2),c = 12.314(2)?,α = 74.263(3),β = 84.545(2),γ = 74.369(3)o,V = 1327.6(4) ?,C28H26N4 Ni O7,Mr = 589.24,Dc = 1.474 g/cm3,F(000) = 612,Z = 2,μ(Mo Kα) = 0.786 mm-1,the final R = 0.0332 and w R = 0.0869 for 4622 observed reflections(I 2σ(I)).The structure of 1 exhibits a one-dimensional chain-like structure.In addition,natural bond orbital(NBO) analysis was performed by the PBE0/LANL2 DZ method in Gaussian 03 Program.The calculation results show obvious covalent interaction between the coordinated atoms and Ni(Ⅱ) ion.