A new coordination polymer, {[Cd(OPY)(tdc)(HO)]·H2 O}n(OPY = 4,4?-(oxybis(4,1-phenylene))dipyridine, H2 tdc = thiophene-2,5-dicarboxylic acid), has been synthesized hydrothermally based on a V-shaped ligand OPY. ...A new coordination polymer, {[Cd(OPY)(tdc)(HO)]·H2 O}n(OPY = 4,4?-(oxybis(4,1-phenylene))dipyridine, H2 tdc = thiophene-2,5-dicarboxylic acid), has been synthesized hydrothermally based on a V-shaped ligand OPY. The structure was fully characterized by elemental analysis, FT-IR spectroscopy, and X-ray single-crystal diffraction analysis. In1, two OPY ligands and one water molecule acted as terminal ligands coordinating to Cdcation to form [Cd(OPY)HO]units, which are then linked by tdc2-ligands to generate a one-dimensional chain. Every two adjacent chains linked by extensive O–H···O hydrogen bonds constitute one-dimensional double-chains, and such chains are extended into two-dimensional layers via O–H···N hydrogen bonds. These layers are further connected to form a three-dimensional supramolecular architecture via π-π stacking interactions. In addition, the thermal stability and solid state fluorescence property of 1 were also investigated.展开更多
A new Zn(II) complex, [Zn(L)(IPP)(H2O)]'2H2O(1, H2L = 3-carboxy-l-car- boxymethyl-2-oxidopyridinium and IPP = 2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol), was synthesized under hydrothermal condi...A new Zn(II) complex, [Zn(L)(IPP)(H2O)]'2H2O(1, H2L = 3-carboxy-l-car- boxymethyl-2-oxidopyridinium and IPP = 2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol), was synthesized under hydrothermal conditions and its structure was determined by single-crystal X-ray diffraction. It crystallizes in triclinic, space group Pi with a = 8.5023(17), b = 9.945(2), c = 15.573(3) A, a = 95.87(3), β = 102.56(3), y = 100.73(3)°, V= 1248.7(4) A3, Z= 2, C27H22N5O9Zn, Mr= 625.87, Dc = 1.665 g/cm^3, F(000) = 642, μ(MoKa) = 1.053 mm^-1, R = 0.0474 and wR = 0.1352. In 1, one L2-, one 1PP and one water molecule coordinate to the same Zn(II) atom to give a discrete complex with two lattice water molecules. Adjacent [Zn(L)(IPP)(H20)].2H20 molecules interact through π-π stacking between two IPP ligands to form a supramolecular chain. The N-H…O and O-H…N hydrogen bonds further stabilize the supramolecular chain structure of 1. The solid state luminescent property of 1 was also studied.展开更多
A new Cu(Ⅱ) complex [Cu(4-cba)(1,10-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 characteriz...A new Cu(Ⅱ) complex [Cu(4-cba)(1,10-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 PI, a = 7.8420(2), b = 9.1070(2), c = 15.1140(6) A, a = 76.889(9), β = 81.332(11), γ = 74.844( 11)°, V = 1009.89(5) A^3, Z = 2, Dc = 1.605 g/cm^3, F(000) = 498, μ = 1.134 mm^-1, the final R = 0.0379 and wR = 0.0865 for 2977 observed reflections with 1 〉 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.展开更多
The crystal structure of the title compound,C21H25N7O7,has been determined in the orthorhombic space group C222(1) with a=8.993(10),b=12.149(14),c=22.20(2)A and Z=4.There exist intramolecular C-H…O and N-H…N...The crystal structure of the title compound,C21H25N7O7,has been determined in the orthorhombic space group C222(1) with a=8.993(10),b=12.149(14),c=22.20(2)A and Z=4.There exist intramolecular C-H…O and N-H…N hydrogen bonds in the title crystal structure.The intermolecular N-H…N and C-H…O hydrogen bonds together with π-π stacking interactions(face-to-face) link the molecules into an infinite three-dimensional supramolecular network.展开更多
Diisopropyl genistein-7-yl phosphate (C21H23O8P, Mr = 434.11) has been synthesized by a facile phosphorylated reaction with genistein and diisopropyl phosphite, and its structure was determined by IR, NMR, HR MS and...Diisopropyl genistein-7-yl phosphate (C21H23O8P, Mr = 434.11) has been synthesized by a facile phosphorylated reaction with genistein and diisopropyl phosphite, and its structure was determined by IR, NMR, HR MS and X-ray single-crystal diffraction. The crystal belongs to monoclinic, space group P21/n, with a = 9.0690(18), b = 9.0412(18), c = 26.544(5), β = 99.44(3)°, V = 2147.0(7) 3, Z = 4, Dc = 1.344 Mg/m3, μ = 0.172 mm-1, F(000) = 912, the final R = 0.0545 and wR = 0.1352. In the crystal structure, the title compound is constructed by both intramolecular (O-H···O=C) and intermolecular (O-H···O=P) hydrogen bonding as well as π-π stacking interaction.展开更多
Compound 1 (5-hydroxy-6-methoxybenzofuran-3-yl)(4-methoxyphenyl)metha- none, C17H1405, as a potential anti-breast cancer agent has been synthesized under microwave irradiation, which was further converted to (5,6...Compound 1 (5-hydroxy-6-methoxybenzofuran-3-yl)(4-methoxyphenyl)metha- none, C17H1405, as a potential anti-breast cancer agent has been synthesized under microwave irradiation, which was further converted to (5,6-dihydroxybenzofuran-3-yl)(4-methoxyphenyi)me- thanone (2). The compounds were characterized by MS and NMR spectra. Meanwhile, the crystal of 1 was obtained and determined by X-ray single-crystal diffraction. Crystal data: monoclinic system, space group P2/n, a = 8.908(6), b = 10.505(7), c = 15.452(11) A, β = 105.043(9), V = 1396.4(16) A3, Z = 4, F(000) = 624, Dc = 1.419 g/cm3, p = 0.105 mm-1, R = 0.0513 and wR = 0.1246 for 14459 independent reflections (Rint = 0.0647) and 2488 observed ones (I〉 2σ(/)). lntermolecular O-H...O and π-π stacking interactions contributed to the stability of the structure.展开更多
The reaction of anhydrous cobalt(II) dichloride with 1-methylimidazoline-2(3H)- thione in dichloromethane solution gave the title complex, [Co(C4H6N2S)2Cl2]. X-ray single-crystal analysis revealed that the complex c...The reaction of anhydrous cobalt(II) dichloride with 1-methylimidazoline-2(3H)- thione in dichloromethane solution gave the title complex, [Co(C4H6N2S)2Cl2]. X-ray single-crystal analysis revealed that the complex crystallizes in a monoclinic system, space group P21/c, a = 13.9707(10), b = 10.0435(7), c = 10.3910(6) ?, β = 91.181(3)o, V = 1457.70(17) ?3, Z = 4, C8H12Cl2N4S2Co, Mr = 358.17, Dc = 1.632 g/cm3, μ = 1.813 mm–1, F(000) = 724, the final R = 0.0710 and wR = 0.1224 for 1549 observed reflections with I > 2σ(I). The Co atom is coordinated by two S atoms from two 1-methylimidazoline-2(3H)-thione ligands and two chloride ions in a slightly distorted tetrahedral geometry. The intramolecular classical hydrogen-bonding interactions involving chloride ions and N–H groups of the heterocyclic thione ligands are observed. The offset π-π stacking interactions between the imidazole rings of adjacent molecules with a face-to-face dis- tance of 3.604 ? are found in the packing diagram.展开更多
A new mono-nuclear CuII complex [Cu(DPP)(DP)Br](ClO4)H2O (DPP = 2-(3,5- dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline, DP = 3,5-dimethyl-1H-pyrazole) has been syn- thesized with 2-(3,5-dimethyl-1H-pyrazol-1...A new mono-nuclear CuII complex [Cu(DPP)(DP)Br](ClO4)H2O (DPP = 2-(3,5- dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline, DP = 3,5-dimethyl-1H-pyrazole) has been syn- thesized with 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline and 3,5-dimethyl-1H-pyrazole as ligands, and its crystal structure was determined by X-ray crystallography. The crystal is of monoclinic system, space group P21/c with a = 13.765(2), b = 17.044(3), c = 10.9044(16), β= 97.112(2)°, V = 2538.5(6)3, Z = 4, C22H24BrClCuN6O5, Mr = 631.37, Dc = 1.652 g/cm3, F(000) = 1276 and μ= 2.585 mm-1. In the crystal, DPP functions as a tridentate ligand and CuII ions assume a distorted square pyramidal geometry with Br atom lying on the apex, and at the same time, there is π-π stacking between adjacent complexes, which deals with two 1,10-phenanthroline plane rings. In addition to the π-π stacking, there are C-H···Br non-classic hydrogen bonds between adjacent complexes. The theoretical calculations reveal that the π-π stacking and C-H···Br non-classic hydrogen bond result in a weak anti-ferromagnetic interaction with 2J = -5.34 cm-1 and a weak ferromagnetic 2J = 5.92 cm-1, respectively. The magnetic coupling sign from the π-π stacking could be explained with McConnell I spin-polarization mechanism.展开更多
A noval cobalt(II) coordination polymer, {[Co(bpmb)(H2O)2(C2H5OH)2]?NO3)2}∞ (1), where bpmb=N,N'- bis(3-pyridylmethyl)-1,4-benzenedicarboxamide, was synthesized by self-assembly of the two topic ligands with coba...A noval cobalt(II) coordination polymer, {[Co(bpmb)(H2O)2(C2H5OH)2]?NO3)2}∞ (1), where bpmb=N,N'- bis(3-pyridylmethyl)-1,4-benzenedicarboxamide, was synthesized by self-assembly of the two topic ligands with cobalt nitrate in ethanol solution, and characterized structurally by X-ray crystallography analysis. The crystal data belong to triclinic, space group P1with cell parameters a=0.8911(3) nm, b=0.9042(3) nm, c=1.0068(3) nm, =73.083(5)? =81.069(5)? =76.210(5)? R1=0.0518, wR2=0.0947. The results of structure analysis indicate that each bpmb ligand coordinates two Co(II) atoms and each metal atom is in octahedral coordination geometry with four oxygen atoms of two ethanol and two water molecules, two nitrogen atoms from two different bpmb ligands in trans position forming an infinite 1D chain-like structure. There are hydrogen bonding and - stacking interaction among these chains,leading to supramolecular formation with 3D net structure.展开更多
A mercury(Ⅱ) iodide complex with organosulfide [Hg(pymt)(pymtH)I] 1 (pymt = the anion of pyrimidine-2-thiolate) has been synthesized by slow evaporation of the solution at room temperature and structurally ch...A mercury(Ⅱ) iodide complex with organosulfide [Hg(pymt)(pymtH)I] 1 (pymt = the anion of pyrimidine-2-thiolate) has been synthesized by slow evaporation of the solution at room temperature and structurally characterized by single-crystal X-ray diffraction. Basic ideas and data collected are given. X-ray diffraction analysis reveals that complex 1 is mononuclear. Crystallographic data: C8H7HgIN4S2, Mr = 550.79, monoclinic system, space group P21/c, a = 11.218(4), b = 9.551(3), c = 15.877(4) A^°, β = 129.697(15)°, V = 1308.9(7) A^°^3, Z = 4, Mr = 550.79, Dc = 2.795 g/cm^3, F(000) = 995, μ(MoKa) = 14.415 mm^-1, 2(MoKa) = 0.71073 A^°, T= 293(2) K, 2θmax = 54.9°, GOOF= 1.053, the final R = 0.0310 and wR = 0.0742 for 2547 observed reflections with I 〉 2σ(I) (refinement on F^2). Complex 1 is connected through hydrogen bonds to give a one-dimensional supramolecular chain structure. Furthermore, π-π interactions are also found between the pyrimidine rings with the center-to-center distances of 3.439(4) and 3.603(4) A^°, so complex 1 expands the chains into a two-dimensional network.展开更多
The single crystal of bi(8-hydroxyquinoline) bihydrated cobalt (Ⅱ) complex, [ Co(Q)2 (H2O2 ] (Q = 8-hydroxyquinoline ion), has been synthesized by general method and structurally characterized by single crys...The single crystal of bi(8-hydroxyquinoline) bihydrated cobalt (Ⅱ) complex, [ Co(Q)2 (H2O2 ] (Q = 8-hydroxyquinoline ion), has been synthesized by general method and structurally characterized by single crystal X-ray diffraction. Crystal data: C18H16CoN2O4, monoclinic, C2/c, α = 1.336 2(4) nm, b = 0.941 2(3) nm, c = 1.354 3(4) nm, β= 109.672(4)°, Z = 4. In the complex, Co( Ⅱ ) ion is six-coordinated, forming a distorted octahedron. H-bonding and π-π stacking interaction play a significant role to form and stabilize the three-dimensional structure.展开更多
Three d10 tetranuclear complexes,Cd 4(1,8-nap) 4(2,2′-bipy) 4(H2O) 8·6H2O(1,8-nap=naphthalene-1,8-dicarboxylate and 2,2′bipy=2,2′-bipyridine)(1),Cd4(1,8-nap) 4(2,2′-bipy) 4(H2O) 8·6H2O(2) andZn4(1,8-nap)...Three d10 tetranuclear complexes,Cd 4(1,8-nap) 4(2,2′-bipy) 4(H2O) 8·6H2O(1,8-nap=naphthalene-1,8-dicarboxylate and 2,2′bipy=2,2′-bipyridine)(1),Cd4(1,8-nap) 4(2,2′-bipy) 4(H2O) 8·6H2O(2) andZn4(1,8-nap) 4(2,2′-bipy) 4(H2O) 4·2H2O(3),have been synthesized under hydrothermal conditions and characterized by elemental analyses,IR and X-ray diffraction techniques. Complexes 1 and 2 are isomers showing one-dimensional ribbon-like structures connected by O-H···O hydrogen bonds,and the one-dimensional ribbons are further linked into the three-dimensional network by π-πstacking.In complex 3,the intramolecular O-H···O hydrogen bonds just exist in the inner of the single molecule ring to consolidate its structure,and the single molecules are further linked into a two-dimensional layer structure by the π-πstacking interactions.The luminescent properties reveal that all the complexes display luminescent properties in the violet region.展开更多
Linear bis-urea D230 series and branched tris-urea T403 series of supramolecular monomers were syn- thesized using low molecular weight polyetheramine D230, T403 and isocyanates with diverse functional groups. Rheolog...Linear bis-urea D230 series and branched tris-urea T403 series of supramolecular monomers were syn- thesized using low molecular weight polyetheramine D230, T403 and isocyanates with diverse functional groups. Rheological tests reveal that the materials possess special thermal and mechanical properties due to the strong hydrogen bonding interactions between terminal urea groups and the high flexibility of the polyetheramine middle segments. By enhancing the hydrogen bonding interactions through electronic effects of the substituted urea groups, the mechanical properties of the bulk material can be increased. Moreover, the branched T403 series with higher hy- drogen bonding density also shows better performance against D230 series with the same substituted urea groups. The presence of π-π stacking between the phenyl groups in samples with phenylurea residues, which complements the hydrogen bonding, was also confirmed by fluorescence spectroscopy, therefore resulting in a stronger supramolecular polymer network.展开更多
The title compound, [Ag(L)]·H2O, 1, where HL=4-(isonicotinamido)benzoic acid, was synthesized in methanol solution and its crystal structure was determined by X-ray diffraction analysis. The crystal is of monocli...The title compound, [Ag(L)]·H2O, 1, where HL=4-(isonicotinamido)benzoic acid, was synthesized in methanol solution and its crystal structure was determined by X-ray diffraction analysis. The crystal is of monoclinic, space group P21/c with a=0.571 8(8) nm, b=1.357 2(18) nm, c=1.558 0(2) nm, β=91.090(2)°, V=1.209 0(3) nm3, Z=4, Dc=2.009 g·cm-3, F(000)=722, Rint=0.042 9, R=0.027 1, wR=0.055 6. In complex 1, the Ag atoms are linearly coordinated by one O atom and one N atom of two ligand molecules. Each L-ligand in turn uses its one carboxylate group and one pyridinyl groups to connect two metal centers, then the one-dimensional (1D) chains is formed. On the other hand, the 1D chains are further connected by O1W-H1WB…O2 hydrogen bonds and Ag-O weak interactions to give a two-dimensional (2D) layer, finally, the 2D net extents to three-dimensional (3D) supramolecular framework by O1W-H1WB…O1 as well as N2-H2…O2 interactions.展开更多
基金Supported by the National Natural Science Foundation of China(Nos.21361023 and 21461023)
文摘A new coordination polymer, {[Cd(OPY)(tdc)(HO)]·H2 O}n(OPY = 4,4?-(oxybis(4,1-phenylene))dipyridine, H2 tdc = thiophene-2,5-dicarboxylic acid), has been synthesized hydrothermally based on a V-shaped ligand OPY. The structure was fully characterized by elemental analysis, FT-IR spectroscopy, and X-ray single-crystal diffraction analysis. In1, two OPY ligands and one water molecule acted as terminal ligands coordinating to Cdcation to form [Cd(OPY)HO]units, which are then linked by tdc2-ligands to generate a one-dimensional chain. Every two adjacent chains linked by extensive O–H···O hydrogen bonds constitute one-dimensional double-chains, and such chains are extended into two-dimensional layers via O–H···N hydrogen bonds. These layers are further connected to form a three-dimensional supramolecular architecture via π-π stacking interactions. In addition, the thermal stability and solid state fluorescence property of 1 were also investigated.
基金Supported by the Institute Foundation of Siping City(No.2013036)
文摘A new Zn(II) complex, [Zn(L)(IPP)(H2O)]'2H2O(1, H2L = 3-carboxy-l-car- boxymethyl-2-oxidopyridinium and IPP = 2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol), was synthesized under hydrothermal conditions and its structure was determined by single-crystal X-ray diffraction. It crystallizes in triclinic, space group Pi with a = 8.5023(17), b = 9.945(2), c = 15.573(3) A, a = 95.87(3), β = 102.56(3), y = 100.73(3)°, V= 1248.7(4) A3, Z= 2, C27H22N5O9Zn, Mr= 625.87, Dc = 1.665 g/cm^3, F(000) = 642, μ(MoKa) = 1.053 mm^-1, R = 0.0474 and wR = 0.1352. In 1, one L2-, one 1PP and one water molecule coordinate to the same Zn(II) atom to give a discrete complex with two lattice water molecules. Adjacent [Zn(L)(IPP)(H20)].2H20 molecules interact through π-π stacking between two IPP ligands to form a supramolecular chain. The N-H…O and O-H…N hydrogen bonds further stabilize the supramolecular chain structure of 1. The solid state luminescent property of 1 was also studied.
基金This work was supported by the NSF for Distinguished Young Scientist of China (20425104) and the NSF of Fujian Province (A0420002, 2005I017)
文摘A new Cu(Ⅱ) complex [Cu(4-cba)(1,10-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 PI, a = 7.8420(2), b = 9.1070(2), c = 15.1140(6) A, a = 76.889(9), β = 81.332(11), γ = 74.844( 11)°, V = 1009.89(5) A^3, Z = 2, Dc = 1.605 g/cm^3, F(000) = 498, μ = 1.134 mm^-1, the final R = 0.0379 and wR = 0.0865 for 2977 observed reflections with 1 〉 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.
基金Supported by the National Natural Science Foundation of China (No 20801032)Natural Science Foundation of Shanxi Province (No 2009021006-2)the Shanxi Provincial Foundation for Returness (2008)
文摘The crystal structure of the title compound,C21H25N7O7,has been determined in the orthorhombic space group C222(1) with a=8.993(10),b=12.149(14),c=22.20(2)A and Z=4.There exist intramolecular C-H…O and N-H…N hydrogen bonds in the title crystal structure.The intermolecular N-H…N and C-H…O hydrogen bonds together with π-π stacking interactions(face-to-face) link the molecules into an infinite three-dimensional supramolecular network.
基金Supported by the NNSFC (Nos. 20472076, 20732004, 20972130)Henan Academic Foundation of Science and Technology (No. 0512001400)
文摘Diisopropyl genistein-7-yl phosphate (C21H23O8P, Mr = 434.11) has been synthesized by a facile phosphorylated reaction with genistein and diisopropyl phosphite, and its structure was determined by IR, NMR, HR MS and X-ray single-crystal diffraction. The crystal belongs to monoclinic, space group P21/n, with a = 9.0690(18), b = 9.0412(18), c = 26.544(5), β = 99.44(3)°, V = 2147.0(7) 3, Z = 4, Dc = 1.344 Mg/m3, μ = 0.172 mm-1, F(000) = 912, the final R = 0.0545 and wR = 0.1352. In the crystal structure, the title compound is constructed by both intramolecular (O-H···O=C) and intermolecular (O-H···O=P) hydrogen bonding as well as π-π stacking interaction.
基金Supported by the National Natural Science Foundation of China(No.21102084)Scientific and Technological Research Project of Hubei Provincial Department of Education(Q20111210)Science Foundation of China Three Gorges University(Nos.KJ2009B046and KJ2010B001)
文摘Compound 1 (5-hydroxy-6-methoxybenzofuran-3-yl)(4-methoxyphenyl)metha- none, C17H1405, as a potential anti-breast cancer agent has been synthesized under microwave irradiation, which was further converted to (5,6-dihydroxybenzofuran-3-yl)(4-methoxyphenyi)me- thanone (2). The compounds were characterized by MS and NMR spectra. Meanwhile, the crystal of 1 was obtained and determined by X-ray single-crystal diffraction. Crystal data: monoclinic system, space group P2/n, a = 8.908(6), b = 10.505(7), c = 15.452(11) A, β = 105.043(9), V = 1396.4(16) A3, Z = 4, F(000) = 624, Dc = 1.419 g/cm3, p = 0.105 mm-1, R = 0.0513 and wR = 0.1246 for 14459 independent reflections (Rint = 0.0647) and 2488 observed ones (I〉 2σ(/)). lntermolecular O-H...O and π-π stacking interactions contributed to the stability of the structure.
基金Supported by the National Natural Science Foundation of China (20325106 20333070)and the "One-hundred Talent" Project from the Chinese Academy of Sciences
文摘The reaction of anhydrous cobalt(II) dichloride with 1-methylimidazoline-2(3H)- thione in dichloromethane solution gave the title complex, [Co(C4H6N2S)2Cl2]. X-ray single-crystal analysis revealed that the complex crystallizes in a monoclinic system, space group P21/c, a = 13.9707(10), b = 10.0435(7), c = 10.3910(6) ?, β = 91.181(3)o, V = 1457.70(17) ?3, Z = 4, C8H12Cl2N4S2Co, Mr = 358.17, Dc = 1.632 g/cm3, μ = 1.813 mm–1, F(000) = 724, the final R = 0.0710 and wR = 0.1224 for 1549 observed reflections with I > 2σ(I). The Co atom is coordinated by two S atoms from two 1-methylimidazoline-2(3H)-thione ligands and two chloride ions in a slightly distorted tetrahedral geometry. The intramolecular classical hydrogen-bonding interactions involving chloride ions and N–H groups of the heterocyclic thione ligands are observed. The offset π-π stacking interactions between the imidazole rings of adjacent molecules with a face-to-face dis- tance of 3.604 ? are found in the packing diagram.
基金supported by the National Natural Science Foundation of China (No. 20971080)the Natural Science Foundation of Shandong Province (No. ZR2009BM026 and ZR2009BL002)
文摘A new mono-nuclear CuII complex [Cu(DPP)(DP)Br](ClO4)H2O (DPP = 2-(3,5- dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline, DP = 3,5-dimethyl-1H-pyrazole) has been syn- thesized with 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline and 3,5-dimethyl-1H-pyrazole as ligands, and its crystal structure was determined by X-ray crystallography. The crystal is of monoclinic system, space group P21/c with a = 13.765(2), b = 17.044(3), c = 10.9044(16), β= 97.112(2)°, V = 2538.5(6)3, Z = 4, C22H24BrClCuN6O5, Mr = 631.37, Dc = 1.652 g/cm3, F(000) = 1276 and μ= 2.585 mm-1. In the crystal, DPP functions as a tridentate ligand and CuII ions assume a distorted square pyramidal geometry with Br atom lying on the apex, and at the same time, there is π-π stacking between adjacent complexes, which deals with two 1,10-phenanthroline plane rings. In addition to the π-π stacking, there are C-H···Br non-classic hydrogen bonds between adjacent complexes. The theoretical calculations reveal that the π-π stacking and C-H···Br non-classic hydrogen bond result in a weak anti-ferromagnetic interaction with 2J = -5.34 cm-1 and a weak ferromagnetic 2J = 5.92 cm-1, respectively. The magnetic coupling sign from the π-π stacking could be explained with McConnell I spin-polarization mechanism.
文摘A noval cobalt(II) coordination polymer, {[Co(bpmb)(H2O)2(C2H5OH)2]?NO3)2}∞ (1), where bpmb=N,N'- bis(3-pyridylmethyl)-1,4-benzenedicarboxamide, was synthesized by self-assembly of the two topic ligands with cobalt nitrate in ethanol solution, and characterized structurally by X-ray crystallography analysis. The crystal data belong to triclinic, space group P1with cell parameters a=0.8911(3) nm, b=0.9042(3) nm, c=1.0068(3) nm, =73.083(5)? =81.069(5)? =76.210(5)? R1=0.0518, wR2=0.0947. The results of structure analysis indicate that each bpmb ligand coordinates two Co(II) atoms and each metal atom is in octahedral coordination geometry with four oxygen atoms of two ethanol and two water molecules, two nitrogen atoms from two different bpmb ligands in trans position forming an infinite 1D chain-like structure. There are hydrogen bonding and - stacking interaction among these chains,leading to supramolecular formation with 3D net structure.
基金supported by 973 Program (2006CB932900)the National Natural Science Foundation of China (20571074)
文摘A mercury(Ⅱ) iodide complex with organosulfide [Hg(pymt)(pymtH)I] 1 (pymt = the anion of pyrimidine-2-thiolate) has been synthesized by slow evaporation of the solution at room temperature and structurally characterized by single-crystal X-ray diffraction. Basic ideas and data collected are given. X-ray diffraction analysis reveals that complex 1 is mononuclear. Crystallographic data: C8H7HgIN4S2, Mr = 550.79, monoclinic system, space group P21/c, a = 11.218(4), b = 9.551(3), c = 15.877(4) A^°, β = 129.697(15)°, V = 1308.9(7) A^°^3, Z = 4, Mr = 550.79, Dc = 2.795 g/cm^3, F(000) = 995, μ(MoKa) = 14.415 mm^-1, 2(MoKa) = 0.71073 A^°, T= 293(2) K, 2θmax = 54.9°, GOOF= 1.053, the final R = 0.0310 and wR = 0.0742 for 2547 observed reflections with I 〉 2σ(I) (refinement on F^2). Complex 1 is connected through hydrogen bonds to give a one-dimensional supramolecular chain structure. Furthermore, π-π interactions are also found between the pyrimidine rings with the center-to-center distances of 3.439(4) and 3.603(4) A^°, so complex 1 expands the chains into a two-dimensional network.
基金Sponsored bythe National Natural Science Foundation of China (20331010 , 20201007 and 90406002) Specialized Research Fund for theDoctoral Programof Higher Education (20030007014)
文摘The single crystal of bi(8-hydroxyquinoline) bihydrated cobalt (Ⅱ) complex, [ Co(Q)2 (H2O2 ] (Q = 8-hydroxyquinoline ion), has been synthesized by general method and structurally characterized by single crystal X-ray diffraction. Crystal data: C18H16CoN2O4, monoclinic, C2/c, α = 1.336 2(4) nm, b = 0.941 2(3) nm, c = 1.354 3(4) nm, β= 109.672(4)°, Z = 4. In the complex, Co( Ⅱ ) ion is six-coordinated, forming a distorted octahedron. H-bonding and π-π stacking interaction play a significant role to form and stabilize the three-dimensional structure.
文摘Three d10 tetranuclear complexes,Cd 4(1,8-nap) 4(2,2′-bipy) 4(H2O) 8·6H2O(1,8-nap=naphthalene-1,8-dicarboxylate and 2,2′bipy=2,2′-bipyridine)(1),Cd4(1,8-nap) 4(2,2′-bipy) 4(H2O) 8·6H2O(2) andZn4(1,8-nap) 4(2,2′-bipy) 4(H2O) 4·2H2O(3),have been synthesized under hydrothermal conditions and characterized by elemental analyses,IR and X-ray diffraction techniques. Complexes 1 and 2 are isomers showing one-dimensional ribbon-like structures connected by O-H···O hydrogen bonds,and the one-dimensional ribbons are further linked into the three-dimensional network by π-πstacking.In complex 3,the intramolecular O-H···O hydrogen bonds just exist in the inner of the single molecule ring to consolidate its structure,and the single molecules are further linked into a two-dimensional layer structure by the π-πstacking interactions.The luminescent properties reveal that all the complexes display luminescent properties in the violet region.
基金Supported by the National Natural Science Foundation of China(No.21574074), the National Basic Research Program of China(No.2014CB932202) and the Fund of Key Laboratory of Advanced Materials of the Ministry of Education, China (No.2017AML08).
文摘Linear bis-urea D230 series and branched tris-urea T403 series of supramolecular monomers were syn- thesized using low molecular weight polyetheramine D230, T403 and isocyanates with diverse functional groups. Rheological tests reveal that the materials possess special thermal and mechanical properties due to the strong hydrogen bonding interactions between terminal urea groups and the high flexibility of the polyetheramine middle segments. By enhancing the hydrogen bonding interactions through electronic effects of the substituted urea groups, the mechanical properties of the bulk material can be increased. Moreover, the branched T403 series with higher hy- drogen bonding density also shows better performance against D230 series with the same substituted urea groups. The presence of π-π stacking between the phenyl groups in samples with phenylurea residues, which complements the hydrogen bonding, was also confirmed by fluorescence spectroscopy, therefore resulting in a stronger supramolecular polymer network.
文摘The title compound, [Ag(L)]·H2O, 1, where HL=4-(isonicotinamido)benzoic acid, was synthesized in methanol solution and its crystal structure was determined by X-ray diffraction analysis. The crystal is of monoclinic, space group P21/c with a=0.571 8(8) nm, b=1.357 2(18) nm, c=1.558 0(2) nm, β=91.090(2)°, V=1.209 0(3) nm3, Z=4, Dc=2.009 g·cm-3, F(000)=722, Rint=0.042 9, R=0.027 1, wR=0.055 6. In complex 1, the Ag atoms are linearly coordinated by one O atom and one N atom of two ligand molecules. Each L-ligand in turn uses its one carboxylate group and one pyridinyl groups to connect two metal centers, then the one-dimensional (1D) chains is formed. On the other hand, the 1D chains are further connected by O1W-H1WB…O2 hydrogen bonds and Ag-O weak interactions to give a two-dimensional (2D) layer, finally, the 2D net extents to three-dimensional (3D) supramolecular framework by O1W-H1WB…O1 as well as N2-H2…O2 interactions.