Synthesis, characterization and crystal structure of a new layered heterometallic coordination polymer {[(CuL) Sr-2(H2O)center dot Sr-2(H2O)(7)]center dot 2H(2)O center dot 0.5CH(3)OH}(n)

A copper-strontium heterometallic coordination polymer was synthesized and characterized by elemental analysis and IR spectra. The crystal structure was determined by single-crystal X-ray diffraction analyses. The title complex is a 2 D coordination polymer with the chemical formula [[(CuL)(2)Sr (H2O) center dot Sr-2 ((HO)-O-2)(7)]center dot 2H(2)O center dot 0.5CH(3)OH](n), where H4L = N-(2-hydroxybenzamido)-N'-(3-carboxylsalicylidene) ethylenediamine. Its structural unit is comprised of two adjacent units, which polymerized with each other to form a new layered heterometallic coordination polymer.

Synthesis, electrocatalytic properties and crystal structure of a new organic-inorganic hybrid constructed from dodecamolybdophosphoric acid and benzotriazole

A new compound, (C6H6N3)(7)((PMo12O40)-O-m)(PMo(v)Mo(11)(m)O40) (.) 2CH(3)CH(2)OH (.) 5H(2)O, was synthesized and characterized by means of elemental analyses, IR spectroscopy, H-1 NMR spectroscopy and single crystal X-ray diffraction. This is the first example of benzotriazole-polyoxometalates species. The compound crystallized in a triclinic space group P (1) over bar with a = 1. 8378 (4) nm. b = 1. 9078 (4) nm. c = 2.1037 (4) nm. alpha = 63.41 (3)degrees. beta = 64.31 (3)degrees. gamma = 68.38 (3)degrees. V = 5.803 (2) nm(3). Z = 2. R-1 = 0.0486, wR(2) = 0.1357. The X-ray crystallographic study showed that the crystal structure was constructed by electrostatic interactions and hydrogen bonds between dodecamolybdophosphorate anions and protonated benzotriazole cations. The electrochemical behavior and the reduction of nitrite and hydrogen peroxide clectrocatalyzed by the title compound were studied.

Synthesis and crystal structure of bis(tetrahydrofurfurylindenyl) lanthanide chlorides

Lanthanocene chlorides (C4H7OCH2C9H6)(2)LnCl[Ln=Y(1); Ln=Gd(2)] were synthesized by the reaction of tetrahydrofurfurylindenyl lithium(in situ) with corresponding anhydrous lanthanide chorides in THF. The crystal structures of these two complexes were determined by X-ray diffraction and they were unsolvated monomeric complexes. They were stable in the air for several hours. Complexes 1 and 2 belong to the same crystal system (orthorhombic) and space group(P2(1)2(1)2(1)). The unit cell dimensions of complex 1 were a=1.042 52(9) nm, b=1.47455(12) nm, c=1.497 99(13) nm, Z=4, D-c=1.508 g/cm(3); The unit cell dimensions of complex 2 were a=1.037 01(10) nm, b=1.472 33(12) nm, c=1.513 54(14) nm, Z=4, D-c=1.699 g/cm(3). They have the same structure and different space configurations. The central metal atom is coordinated by two indenyl, two oxygen of the tetrahydrofurfuryl and one chlorine atom to form a distorted trigonal bipyramid.

The relationship between chemical bond properties and Stokes shift of Eu2+ in some silicate host lattices

The covalency of each bond in divalent europium doped hosts CaSiO3, SrSiO3, BaSiO3, Sr2LiSiO4F, Ba5SiO4Cl6 and Ba5SiO4Br6 were calculated by using the complicate crystal chemical bond theory. The relationship between the Stokes shift and the bond properties of Eu2+ in these crystals was discussed. The result demonstrates that, in the isostructural crystals that being doped with Eu2+, there is a more precise connection between the magnitude of Stokes shift and the mean covalency of the dopant site.

Synthesis and structure of a novel open-framework zincophosphate with intersecting three-dimensional helical channels

A new open-framework zincophosphate, Zn-0.5(H2PO4).0.5H(2)O (denoted as FJ-13), possessing intersecting three-dimensional helical channels, has been synthesized under solvothermal conditions.

Synthesis, structure and characterization of a novel asymmetrical half-sandwich binuclear iron carborane complex [eta(5)-C5H3 (t-Bu)(2)](2)Fe-2 (CO)(3)Se2C2B10H10

Halfsandwich iron dicarbonyl complex [eta(5)-C5H3(t-Bu)(2)]Fe(CO)(2)Cl(1) reacts with 1, 2-dilithium diseleno carborane Li(2)Se(2)C(2)B(10)H10 (2) to give a binuclear iron carborane complex [eta(5)-C5H3(t-Bu)(2)](2)Fe-2(CO)(3) Se2C2B10H10(3). The X-ray diffraction analysis of complex 3 reveals that one of the iron atoms is chiral.

Hydrothermal synthesis and structure of [Ni(en)(2)V6O14](n)

A new complex [Ni (en)(2)V6O14](n) was hydrothermally synthesized and characterized by 2-dimensional vanadium oxide framework pillared by Ni(en)(2)group. Single crystal X-ray analysis indicates that this compound crystallizes in monoclinic system, space group P2(1)/c with a=0. 892 17(18) nm, b = 1. 711 1(3) nm, c=0. 662 73(13) nm, beta=111. 58(3)degrees, V=0.940 8(3) nm(3), Z=2, D-c=2.501 g/cm(3), R=0. 042 3, omegaR=0. 060 9, S=1. 006.

Applications of the method of three-dimensional projection of a molecule in quantitative structure-activity relationship of phenol derivatives

Five variables for phenol derivatives were calculated by molecular projection in three-dimensional space which were combined with eight quantum-chemical parameters and three Am indices. These variables were selected by using leaps-and-bounds regression analysis. Multiple linear regression analysis and artificial neural networks' were performed, and the results obtained by using. artificial neural networks are superior than that obtained by using multiple linear regression.

Hydrothermal synthesis and crystal structure of a layered inner-tunnel compound [(CuI)(2)(o-phen)(2)]

A layered inner-tunnel supramolecular compound 1, [(CuI)(2)(o-phen)(2)], was hydrothermally synthesized and structurally characterized by X-ray crystal diffraction. It crystallizes in triclinic system, space group P (1) over bar with a=0.7759(2) nm, b=0.9070(2) rim, c=0.91894(10) rim, alpha=96.306(14)degrees, beta=104.567(16)degrees, gamma=109.421(19)degrees, V=0.5768(2) nm(3), Z=1, R=0.0348, omegaR=0.0920.

Hydrothermal synthesis and crystal structure of a hybrid material based on [Co-4(phen)(8)(H2O)(2)(HPO3)(2)](4+) and a highly reduced polyoxoanion

An unusual composite hybrid material [Co-4 (phen)(8) (H2O)(2) (HPO3)(2)](H3O)(3) [PMo8VI V-4(IV) O-40 ((VO)-O-IV) 2] 1 (phen = 1,10-phenanthroline) has been hydrothermally synthesized from a mixture of NH4VO3, Na2MoO4.2H(2)O, CoCl2.6H(2)O, phen, H3PO3 and water. It was characterized by elemental analysis, IR, UV-vis, XPS, EPR, TG and single crystal X-ray diffraction. The title compound is constructed from the organic-inorganic hybrid [Co-4(phen)(8)(H2O)(2) (HPO3)(2)](4+) and highly reduced bi-capped pseudo-Keggin [(PMo8V4O40)-V-VI-O-IV ((VO)-O-IV)(2)](7-) polyoxoanions The structure exhibits an extended 2D network through hydrogen bonds among cations, anions and H2O, combining polyoxometalates with metal phosphonates for the first time.

Applications of generalized torsion angles in studies on quantitative structure-activity relationship

In this article, generalized torsion angles of derivatives of 1-[(2-hydroxyethoxy)methy1]-6(phenylthio)thymine(HEPT) were calculated, which include abundant three dimensional information of molecules. Molecular similarity matrix was built based on the calculated generalized torsion angles. These similarities were taken as the new variables, and the new variables were selected by using Leaps-and-Bounds regression analysis. Multiple regression analysis and neural networks were performed, and the satisfactory results were achieved by using the neural networks.

Synthesis, characterization and molecular structure of a novel asymmetrical half-sandwich binuclear iron carborane complex Cp ' Fe-2(2)(CO)(3)(Se2C2B10H10)

The half-sandwich methylcyclopentadlenyl iron carbonyl complex reacted with 1,2-dilithium diselenolate carborane Li2Se2C2B10H10 (1) which was produced by the insertion of element Se into 1, 2-dilithium carborane to give a half-sandwich binuclear iron carborane complex Cp'Fe-2(2)(CO) 3Se2C2B10H10 (3). X-ray structural analysis of complex 3 reveals that one of the iron atoms is chiral.

Effective descriptions of molecular structures and the quantitative structure - Activity relationship studies

In this research. we found CoMFA alone could not obtain sufficiently a strong equation to allow confident prediction for aminobenzenes. When some other parameter. such as heat of molecular formation of the compounds, was introduced into the CoMFA model, the results Were improved greatly. It gives us a hint that a better description for molecular structures will yield a better prediction model, and this hint challenged us to look for another method-the projection areas of molecules in 3D space for 3D-QSAR. It is surprising that much better results than that obtained by using CoMFA Were achieved. Besides the CoMFA analysis. multiregression analysis and neural network methods for building the models were used in this paper.

Synthesis and crystal structure of cyclopentylindene rare earth complex (C5H9C9H6)(3)SMCl-Li+ (THF)(4)

Rare earth complex (C5H9C9H6)(3)SmCl-Li+ (THF)(4)( I ) was synthesized by reacting anhydrous SmCl3 with two equivalents of C5H9C9H6Li. From mix-solvent of THF and hexane, red color single crystals were obtained. The crystal belongs to a cubic system, space group P2(1)3 with unit cell parameters a= b=c= 1. 754 0(2) nm, alpha=beta=gamma=90degrees, V=5. 396 4(11) nm(3), Z = 4. The ten-coordinated samarium atom is bonded to three cyclopentylindenyl rings and a chlorine atom to form the anionic part of the title complex, ring centroids and the chlorine atom form a tortured tetrahedron around samarium. In the cationic part, lithium atom coordinates to four oxygen atoms of THF molecules to form a normal tetrahedron. The Sm-C(within the same ring) distance varies from 0. 268 to 0. 299 nm.

Crystal structure of a noval poly(aryl ether ketone) containing meta-phenyl linkage

Crystal structure of a novel aryl ether ketone polymer poly(aryl ether ketone ether ketone ketone containing meta-phenyl linkage)(PEKEKmK) was determined by means of WAXD and ED. An orthorhombic unit cell is proposed containing two chains with a=0.772 nm, b=0.604 nm and c=2.572 nm. According to the orthorhombic system, the 10 reflections of this polymer were indexed.