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1.
A new Co(ll) polymer [Co(tdc)(l,4-bimb)]n 1 (H2tdc = thiophene-2,3-dicarboxy- lic acid, 1,4-bimb -- 1,4-bis(imidazol-1 '-yl)butane) was synthesized under hydrothermal conditions The compound crystallizes in the monoclinic system, space group C2/c with a = 15.643(9), b = 8.839(5), c=12.952(7) A, β = 105.964(6)°, V= 1721.8(16) A3, Z = 4, Mr = 419.32, Dc= 1.618 Mg/m3,μ = 1.149 mm-1, F(000) = 860, the final R = 0.0243 and wR =0.0613 for 1460 observed reflections with I 〉 2σ(I). The compound presents a three-dimensional (3D) network extended by both tdc2- anions and 1,4-bimb ligands in which the tdc2- anions employ a chelating coordination mode. From the topology point of view, the structure could be described as a 3D 4-connected 65.8 CdSO4-type net. Infrared spectroscopy, elemental analyses, thermogravimetric analysis and powder X-ray diffraction properties of 1 are also investigated.  相似文献   

2.
The title Schiff base compound 4-bromo-2-[(3-methylpyridin-2-ylimino)methyl]phenol was prepared and structurally characterized by elemental analysis, IR spectrum, and single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P2 1/n, with a = 4.4870(9), b = 19.953(4), c = 13.860(3)A, β = 93.13(3)°, V = 1239.0(4)A3 Z = 4, Dc = 1.561 g/cm3, C13H11BrN2O2 , Mr = 291.15, p = 3.302 mm-1 and F(000) = 584. The final refinement gave R = 0.0608 and wR = 0.1377 for 1329 observed reflections with I 〉 2σ(I). X-ray diffraction reveals that the non-hydrogen atoms in the compound are nearly coplanar, with the mean deviation of 0.0197A from the plane. The molecule adopts an E configuration about the central C=N functional bond. The compound possesses moderate antimicrobial property.  相似文献   

3.
The title compound [NdK(btec)(H2O)2]n 1 was synthesized via the hydrothermal reaction of Zn(OAc)E·H2O, Nd(NO3)3 and KOH with 1,2,4,5-benzenetetra-carboxylic acid (H4btec), and characterized by elemental analysis and infrared spectra. The crystal of 1 crystallizes in monoclinic, space group P21/c with a = 8.9023(3), b = 7.8954(1), c = 17.6249(5)A,β= 91.857(1)°, V= 1238.16(6)A^3, Z = 4, C10H6KNdO10, Mr= 469.49, Dc = 2.519 g/cm^3, F(000) = 900 andμ(MoKa) = 4.585 mm^-1. The final R = 0.0404 and wR = 0.0832 for 2197 observed reflections with I 〉 2σ(I) and R = 0.0431 and wR = 0.0854 for all data. X-ray diffraction reveals that the btec ligand serves as a μ16-bridging ligand to link the Nd(Ⅲ) and K(Ⅰ) atoms into a three-dimensional coordination polymer. Photoluminescent investigation shows that the title compound displays strong emission in the blue region, which may be attributed to an intraligand emission state.  相似文献   

4.
The new title compound N-(5-(4-chloro-2-(trifluoromethyl)phenyl)furan-2-carbon-yl)- N'-(4,6-dimethylpyrimidin-2-yl)thiourea (C19H14C1F3N4O2S) has been synthesized, and its crystal structure and biological behaviors were studied. The title compound crystallizes in the monoclinic system, space group P21/c with a = 7.932(5), b = 33.46(2), c = 7.556(5) A, β = 98.058(9)°, V = 1986(2) A^3 Mr = 454.85, Z = 4, Dc = 1.521 g/cm^3, μ = 0.349 mm^-1 and F(000) = 928. The structure was solved by direct methods and refined to R = 0.0724 and wR= 0.1429 for 3494 observed reflections (I 〉 2σ(I)). Intermolecular hydrogen bonds along the b axis together with the continuous π-π interactions construct the three-dimensional architecture of the title compound. The preliminary biological tests show definite herbicidalactivity for the title compound.  相似文献   

5.
A new coordination compound with formula [Tb(2-TC)3(DMF)]n (1, 2-TC = 2-thio- phenecarboxylic ligand and DMF = dimethylformamide) was synthesized by solvothermal method. The structure of compound 1 was determined by single-crystal X-ray diffraction analyses, and characterized by elemental analyses, IR and powder X-ray diffraction. Structure analysis reveals compound 1, exhibiting a one-dimensional chain structure, crystallizes in triclinic space group P21/c, with a = 9.2751(19), b = 16.490(3), c = 15.865(5) A, β = 118.98(2)°, V= 2122.7(9)A3, D,. = 1.916 g/cm3, Mr= 612.45 (C18H15NO7S3Tb), F(000) = 1196,μ(MoKa) = 3.67 mm-1, Z = 4, R = 0.0616 and wR = 0.0962 for 3865 observed reflections (I 〉 2o(I)), and R = 0.1092 for all data. Meanwhile, the photoluminescent properties of compound 1 were also investigated in the solid state at room temperature.  相似文献   

6.
The title compound has been synthesized by the addition reaction of N-(4-cyanopyrazole-3-yl)-3,5-difluorophenyl-imine and diisopropyl phosphate. Its structure was confirmed by means of IR, ^1H NMR and elemental analysis. The single-crystal structure of the title compound was determined by X-ray crystallography. The compound crystallizes in monoclinic, space group C2/c with a = 18.9959(14), b = 9.2212(7), c = 22.1108(16)A^°, β= 90.1540(10)°, V = 3873.0(5) A^°^3, Dc = 1.366 g/cm^3, Z = 8, μ = 0.185, F(000) = 1664, and the final R = 0.0503 and wR = 0.1539 for 2996 observed reflections (I 〉 2σ(I)). The results demonstrate that the dihedral angle between the pyrazole and benzene rings is 105.5°, and there is a full delocalized pyrazole system with sp^2 hydridization of N(3). The crystal structure is stabilized by two intermolecular hydrogen bonds of N(1)-H(1)…O(3) and N(3)-H(3A)…N(4). The preliminary biological test shows that the title compound has a moderate antifungal activity.  相似文献   

7.
Di(o-cyanobenzyl)tin bis(quinoline-2-carboxylate) was synthesized by the reaction of tri(o-cyanobenzyl)tin chloride with quinoline-2-carboxylic acid. The molecular structure of the compound was characterized by elemental analysis, IR, 1H NMR and X-ray diffraction. Crystal data for the compound: tficlinic, space group P1, a = 0.80734(7), b = 1.00681(9), c = 1.04811(9) nm, a = 81.7570(10), β = 7.7240(10),γ = 81.2850(10)°, V = 0.77581(12) nm3, Z = 1, Dc = 1.488 g/cm3, μ(MoKa) = 0.870 mm^-1 and F(000) = 350. The final R= 0.0204 and wR= 0.0530 for 2677 observed reflections with I 〉2σ(I), and R = 0.0208 and wR = 0.0532 for all reflections. The molecular structure adopts a distorted octahedral geometry around the Sn atom. The title compound molecules are connected via hydrogen bonding interactions to form a 3D network structure. Quantum chemistry calculation study on the title compound has been performed by means of G98W package at the Lanl2dz basis set. The stability of the compound, orbital energies and some frontier molecular orbital composition characteristics have also been investigated.  相似文献   

8.
The title compound 3-methyl-l-(4-methylphenyl)-4-(N-4-trifluoromethylphenyl) aminomethyl-5-(4-methoxyphenylthio)-lH-pyrazole has been synthesized via a four-step reaction and characterized by IR, 1H NMR, elemental analysis and X-ray crystallography. The compound crystallizes in monoclinic, space group P21/c with a = 8.7170(15), b = 18.355(3), c = 15.292(3) A, fl = 103.445(3)°, V= 2379.7(7) A3, Dc = 1.350 g/cm3, Z = 4, p = 0.184, F(000) = 1008, and the final R = 0.0491 and wR = 0.1339 for 4160 observed reflections (I 〉 2a(/)). The results demonstrate that there is a face-to-face π-π stacking interaction between one benzene ring (C(19)-C(24)) and another (C(I 3)-C(! 8)) at a plane-plane distance of 3.3539 A. The ring normal and vector between the ring centroids form an angle of 18.2° up to the centroid-to-centroid distance of 3.5273 A. The crystal structure is stabilized by the intermolecular hydrogen bond of N(3)-H(3A)...N(2) (symmetry code: A -x+l, -y+l, -z). The preliminary biological test shows that the title compound has a moderate antifungal activity.  相似文献   

9.
The title Schiff base compound (C11H8N4O), a derivative of pyrazole, has been synthesized by the reaction of salicylaldehyde and 3-amino-4-cyanopyrazole in absolute ethanol and characterized by elemental analyses, IR, ^1H NMR and X-ray single-crystal diffraction. The crystal belongs to the monoclinic system, space group P21/n, with a = 7.5594(7), b = 18.3342(19), c = 22.461(2) A^°, β = 98.419(2)°, V = 3079.5(5) A^°3, Mr = 212.21, Z = 12, F(000) = 1320, Dc = 1.373 g/cm^3, T = 298(2) K, 2 = 0.71073 A^°, the final R = 0.0571 and wR = 0.0493. A total of 5412 unique reflections were collected, of which 1612 with I 〉 2σ(I) were observed. The molecular structure adopts a trans configuration about the C=N double bond. The preliminary biological tests show that the compound has high antibacterial activities.  相似文献   

10.
Two new coordination polymers,[Zn(bdc)(1,3-bimb)]n(1) and {[Mn2(ox)2(1,3,5tib)4/3]·4H2O}n(2)(H2ox = oxalic acid,H2bdc = terephthalic acid,1,3-bimb = 1,3-bis(imidazol-1ylmethyl)benzene,1,3,5-tib = 1,3,5-tri(imidazol-1-yl)benzene),were synthesized and characterized by elemental analysis,IR,powder X-ray diffraction(PXRD),and thermogravimetric(TG) analyses.X-ray diffracation analysis reveals that two kinds of zigzag chains [Zn(bdc)]n and [Zn(1,3-bimb)]n in compound 1 are interweaved to form a 3D 4-fold interpenetrated 66-dia framework.In compound 2,Mn(1) and Mn(2) are linked via 1,3,5-tib ligands to form two different nets of [Mn6(1,3,5-tib)6 ]n along the ab plane with inner-or outer-shape N–Mn–N angles,which are connected by 1D infinite [Mn2(ox)2 ]n chains via Mn–O bonds to result in a(3,3,3,4,4)-connected(4·8·10)3(4·82)3(4·83·102)6(82·104·3)3(83)4 topology.Moreover,the photoluminescence of 1 has been investigated.The crystal of 1 crystallizes in orthorhombic,space group Pna2 with a = 13.2267(6),b = 9.1717(4),c = 17.4492(8),V = 2116.79(16)3,Z = 4,C22 H18N4O4 Zn,Mr = 467.77,Dc = 1.468 g/cm3,F(000) = 960 and μ(MoKα) = 1.197 mm-1.The final R = 0.0280 and wR = 0.0618 for 3695 observed reflections with I 2(I) and R = 0.0389 and wR = 0.0653 for all data.The crystal of 2 crystallizes in rhombohedral,space group R-3 with a = 22.080(8),c = 31.19(2),V = 13167(11) 3,Z = 18,C24 H25 Mn2 N8 O13,Mr = 743.40,Dc = 1.688 g/cm3,F(000) = 6822 and μ(MoKα) = 0.945 mm-1.The final R = 0.0429 and wR = 0.1035 for 5160 observed reflections with I 2(I) and R = 0.0824 and wR = 0.1244 for all data.  相似文献   

11.
A new Schiff base compound, 2-bromo-4-chloro-6-[(4-methylpyridin-2-ylimino)methyl]phenol (C13H10BrClN20), has been synthesized by the condensation of equimolar 3-bromo-5- chlorosalicylaldehyde and 4-methylpyridin-2-ylamine in a methanol solution. The compound was characterized by elemental analysis, IR spectra, and single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21 with a = 6.048(3), b = 14.063(7), c = 7.623(4) A,β = 97.703(7)°, Z = 2, V = 642.5(6)A3, Dc = 1.683 g/cm3, Mr=325.59, 2(MoKa) = 0.71073A,μ = 3.395 mm^-1, F(000) = 324, R = 0.0370 and wR = 0.0662. A total of 3879 reflections were collected, of which 1970 with I 〉 2σ(I) were observed. As expected, the molecule adopts a trans configuration about the C=N double bond. The benzene and pyridine rings are nearly coplanar (mean deviation from the combined plane is 0.031(3)A), with their dihedral angle of 3.3(3)°. The preliminary biological tests show that the compound has excellent antibacterial activities.  相似文献   

12.
The title compound, Co(L)2(CH3OH)2Cl2 (L = 3-(1,2,4-triazole-yl)-6-chloro-pyridazine) 1, has been synthesized and its crystal structure has been determined by X-ray analysis. Complex 1 crystallizes in the triclinic system, space group P1 with a = 6.018(3), b = 9.832(5), c = 9.921(5)A, a = 78.270(8), β = 74.550(8), γ = 83.807(8)°, V = 553.1(5)A^3, Z = 1, C14H16Cl4CoN10O2, Mr = 557.10, Dc = 1.673 g/cm^3, F(000) = 281,μ(MoKα) = 1.293 mm^-1, the final R = 0.0453 and wR = 0.1181 for 1539 observed reflections with I 〉 2σ(I). The Co(II) ion is in a distorted centrosymmetric six-coordinate octahedral environment with two Ntriazole, two Omethanol and two Cl atoms. Via hydrogen bonds the configuration of 1 has been extended into 1D chains which are developed to 2D layers via π-π sticking action, and these layers are further extended into a 3D network by hydrogen bonds. The antibacterial activity of the title compound has been detected, and the results show that the ligands and cobalt(II) complex exhibit certain fungicidal activity against several bacteria. Furthermore, the spectral properties of the title compound have been also studied and discussed.  相似文献   

13.
A novel heterobimetaUic coordination polymer, {(NH4)2[Cd(H20)Fe(CN)6]}n 1, has been synthesized by using the slow diffusion method and structurally characterized by elemental analysis, 1R spectroscopy and single-crystal X-ray diffraction. The crystal crystallizes in the monoclinic system, space group P21/n, a = 7.4202(16), b = 14.939(3), c = 10.868(2) A and ,8 = 91.660(3)°. For 1, five CN groups of Fe(CN)6]4- are involved in bridging. The polymer displays a 3D open microporous framework with 5-connected uninodal (46.64) topology.  相似文献   

14.
段文增  冯帅  孙斌  吴仁涛 《结构化学》2009,28(10):1290-1295
The title compound [2-(2,6-dioxacyclohexyl)-5-methoxylphenols]2 was synthesized by the reaction of 2-hydroxyl-3-methoxylbenzaldehyde and 1,3-propanediol in the presence of DMF-DMS adduct and characterized by IR spectrum, UV-Vis spectrum and X-ray crystallography. The title compound belongs to monoclinic, space group P21 with a = 9.8967(10), b = 8.2240(9), c = 13.3654(14) A^°, β= 90.016(2)°, C11H14O4, Mr = 210.22, V = 1087.8(2)A^°3, Z = 4, Dc = 1.284 Mg/m^3, F(000) = 448,μ = 0.098 mm^-1, the final R = 0.0300 and wR = 0.0761 for 2070 observed reflections with I 〉 2σ(I). The molecules are connected via intermolecular O-H…O hydrogen bonds into a 2D network structure. Moreover, theoretical investigations of the title compound with HF/6-31G(d) method were performed, and its stability, frontier molecular orbital composition and Mulliken charge distribution were also discussed. The compound is a bis-molecule. The two molecules stay together and could not be separated. Two crystallographically independent molecules exist in an asymmetric unit. The bond lengths and bond angles of the two molecules are slightly different with each other.  相似文献   

15.
The compound [Cd(phen)(NCS)(SCN)]n(phen = 1,10-phenanthroline) was synthe- sized under hydrothermal conditions and characterized by IR and single-crystal X-ray diffraction. The complex is of monoclinic, space group C2/c with a = 14.607(3), b = 10.505(2), c = 10.631(2)A,β = 115.14(3)^o, V = 1476.8(5)A^3, C14H8CdN4S2, Mr = 408.76, Z = 4, F(000) = 800, μ = 1.757 mm^-1 and Dc = 1.839 g/cm^3. The final R = 0.0409 and wR = 0.0811 for 1367 observed reflections (I 〉 2σ(I)). In the title compound, each cadmium atom is six-coordinated and connected with two adjacent metal ions by two NCS bridges, creating a zigzag chain. The neighboring chains are linked to each other by the weak van der Waals' S…S interactions and π…π interactions to form a new three-dimensional supramolecular framework.  相似文献   

16.
A new luminescent Zn(II) compound, [Zn(pbdc)0.5(mtz)(DMPU)]n (1,H2pbdc = terephthalic acid, Hmtz = 5-methyl-1H-tetrazole, DMPU = N,N'-dimethylpropyleneurea), has been urothermally synthesized and characterized by elemental analysis, IR, X-ray powder diffraction (PXRD) and single-crystal X-ray diffraction. The title compound crystallizes in orthorhombic Pbca space group with α = 17.2649(5), b = 10.4680(3), c = 17.4457(7) ?, V = 3152.94(18) ?3, C12H17N6O3Zn, Mr = 358.71, Z = 8, Dc = 1.511 g/cm3, F(000) = 1480, μ = 1.579 mm-1, the final R = 0.0379 and wR = 0.0971 for 2785 observed reflections (I 〉 2σ(I)). Single-crystal X-ray structural analysis reveals that compound 1 features a 2D undulated layer with a 3-connected hcb topology. Moreover, the luminescent properties of 1 have also been investigated in the solid-state at room temperature.  相似文献   

17.
A new three-dimensional coordination polymer [Mn(2,3-pdc)(H20)]n (2,3-pdc = pyridine-2,3-dicarboxylate) 1 has been hydrothermally synthesized and structurally characterized. The crystal belongs to the monoclinic system, space group P21/c with a = 6.4168(5), b = 10.7939(9), c = 11.1549(10) A, β = 94.733(4)°, V = 769.98(11) A3, Z = 4, Mr = 238.06, De = 2.054 g/cm3, μ(MoKa) = 1.707 mm-1, F(000) = 476, Rint = 0.0326; R = 0.0499 and wR = 0.1636 for 1564 observed reflections with I 〉 2σ(I). X-ray diffraction analyses reveal that the title compound is a three-dimensional coordination polymer consisting of one MnⅡ center with a distorted octahedral environment arranged by four 2,3-pdc ligands and one water molecule.  相似文献   

18.
A new luminescent Cd(Ⅱ) compound, [Cd3(OABDC)2(bipy)2(H2O)2]n (1, H3OABDC = 5-oxyacetateisophthalic acid, bipy = 4,4'-bipyridine), has been prepared by the assembly of Cd(Ⅱ) salt with the mixed ligands of H3OABDC and 4,4'-bipy under hydrothermal conditions. The crystal structure is of monoclinic, space group P2/n with a = 13.6730(5), b = 10.1265(3), c = 15.9752(4) , β = 103.061(3)o, V = 2154.70(11) 3, C40H34Cd3N4O18, Mr = 1195.94, Z = 2, Dc = 1.843 g/cm3, F(000) = 1180, μ = 1.549 mm-1, the final R = 0.0409 and wR = 0.1291 for 2746 observed reflections (I > 2σ(I)). Single-crystal X-ray structural analysis reveals that compound 1 features a self-penetrating two-dimensional (2D) layered structure. According to topology analysis, this 2D framework can be characterized as a (3,4)-connected (6.72)2 (62.8)2 (73.8.102) net that has never been reported before. Finally, these 2D layers are further linked by intermolecular hydrogen bonds and π…π interactions to form a three-dimensional (3D) supramolecular framework. Moreover, Compound 1 exhibits strong blue photoluminescence at room temperature.  相似文献   

19.
The title compound, N-(benzimidazol-2-ylmethyl)-5-chlorosalicylideneimine, has been synthesized and characterized by X-ray single-crystal diffraction. It crystallizes in the monoclinic system, space group P21/n, with a = 8.3765(2), b = 18.1398(4), c = 9.4764(3)А, β= 112.141(2)°, V= 1333.74(6)А^3, Mr = 285.73, Z = 4, Dc = 1.423 g/cm^3, F(000) = 592,/z = 0.285 mm^-1, the final R = 0.0538 and wR = 0.1456 for 1917 observed reflections with I〉2σ-(I). The fluorescence quenching of the title compound by DNA with Stern-Volmer constant of 2.8×104 M^-1 indicates that it binds to double-stranded DNA in a partial intercalation mode.  相似文献   

20.
Hydrothermal reactions of three aromatic polycarboxylic acids and the transitional metal cations in the presence of phen and 1,4-bib afford three new coordination polymers: [Cd2(bpp)1.5(Hbpp)(phen)2]n (1), [Mn3(Htptc)2(phen)2(H2O)2]n (2), and {[Cu(btc)0.5(1,4- bib)]·2H2O}n(3) (H2bpp = 2,6-bis(4'-carboxyphenyl)-4-phenylpyridine, H4tptc = terphenyl-2,5,2',5'-tetracar- boxylic acid, H4btc =biphenyl-2,2',4,4'-tetracarboxylic acid, phen =1,10-phenanthroline, and 1,4-bib = 1,4-bis(1H-imidazol-1-yl)benzene). Their structures have been determined by single- crystal X-ray diffraction analyses, elemental analyses, IR spectra, and powder X-ray diffraction (PXRD) analyses. In compound 1, the CdII cations are linked by bpp2- to form one ladder structure, based on which a 3D network is constructed with the help of non-covalent interactions. The topology of 2 is a 3D (3,4,5)-connected framework with the Point Schl?fli symbol of (42.6)2(43.62.8)(45.64.8)2. Compound 3 shows an unprecedented 3D (4,4)-connected framework with the Point Schl?fli symbol of (64.82)2(65.8). Moreover, the luminescent property of 1 has been investigated.  相似文献   

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