Home About us Contact
|
Home About us Contact | ||
|
|
||
Single Crystal Diffraction (single + crystal_diffraction)
Kinds of Single Crystal Diffraction Selected AbstractsPhase Transitions in [Ca(H2O)4](NO3)2 Studied by Differential Scanning Calorimetry, X-Ray Single Crystal Diffraction and Neutron Powder Diffraction.CHEMINFORM, Issue 25 2007Part 1. Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF. [source] Transformation of a zinc inclusion complex to wurtzite ZnS microflowers under solvothermal conditionsCRYSTAL RESEARCH AND TECHNOLOGY, Issue 9 2010Liwei Mi Abstract Wurtzite zinc sulfide (ZnS) microflowers were synthesized successfully by a convenient solvothermal route in ethylene glycol (EG) and ethylenediamine (EN) using thiourea and zinc inclusion complex as starting materials. The inclusion complex {[Zn(bipy)2(H2O)2](4-Cl-3-NH2 -C6H3SO3)2(bipy) (H2O)2}n was achieved by the reaction of zinc oxide (ZnO) and 4-Cl-3-NH2 -C6H3SO3 with the bridging ligand bipy under moderate conditions, in which bipy is 4,4,-bipyridine and 4-Cl-3-NH2C6H3SO3NH is 4-Chloro-3-aminobenzene sulfonic acid. The phase purity of bulk products was confirmed by powder X-ray diffraction and element analysis. The factors that might affect the purity of the ZnS product during the synthesis were discussed in detail. It was found that the products were significantly affected by the mixed solvents and the starting materials. X-ray single crystal diffraction, scanning electron microscopy (SEM), energy-dispersive X-ray spectrometry (EDS), and X-ray diffraction (XRD) were used to characterize the products. (© 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Synthesis and Characterisation of a New Cu(O2CNAllyl2)2 Carbamato Complex and an Unusual Polymeric CuI Complex [CuI4Cl4(NHAllyl2)4]n: New Insights into Metal Carbamato ChemistryEUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 35 2009Alberto Albinati Abstract Transition-metal N,N -dialkylcarbamato complexes represent an interesting class of compounds that can be conveniently used as precursors for the controlled formation of inorganic compounds, typically oxides. They can also be used as convenient precursors for chemical grafting of metal oxides on oxide surfaces as well as for the synthesis of inorganic,organic hybrid materials. In this last case, the presence of double bonds on the complex would enable its covalent embedding into a polymer matrix through reaction with suitable monomers. To this aim, we addressed the synthesis of an allyl-functionalised copper carbamato complex. During the synthesis of the N,N -diallylcarbamato complex Cu(O2CNAllyl2)2 (Cu1), the formation of the crystalline and unusual polymeric CuI complex [CuI4Cl4(NHAllyl2)4]n (Cu2) was observed. The new compound was characterised by X-ray single crystal diffraction and FTIR, 1H and 13C NMR spectroscopic analysis. In an attempt to investigate the redox mechanism and the equilibria leading to the formation of the observed unusual CuI polymeric complex, gas chromatography coupled with mass spectrometry (GC,MS) experiments were carried out, which allowed us to identify 3,4-dimethylpyrrole as the oxidation product of the reaction, leading to the reduction of CuII to CuI.(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009) [source] A combined computational and experimental approach for investigating a hydrogen-bonded supermolecular compound comprising benzimidazole and malonic acidINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 3 2008Fang-Fang Jian Abstract A hydrogen-bonded tetramer supramolecular motif of 2:2 benzimidazole (BIZ) and malonic acid (MLA) has been synthesized and characterized by elemental analysis, infrared (IR), and X-ray single crystal diffraction. Thermal stability analyses demonstrate that this supramolecular adduct is a new material and it is not the ordinary superposition of the original monomers. Density function theory (DFT) calculations for the models of dimers, trimers, and tetramer comprising BIZ and MLA have been carried out at B3LYP/6-31G* and PBE1PBE/6-31G* levels of theory, respectively. By comparing the calculated results with the experiments (single crystal structure, IR spectra, and thermal analysis) and based on the statistic thermodymnamic calculations, it is concluded that the dimers cannot exist at room temperature and the tetramer can simulate the title supramolecular complex better than the two trimers. Further studies on the model of tetramer indicate that the hydrogen bond of N···HO is stronger than that of O···HN. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [source] Structural determination of the stable and meta-stable forms of atomoxetine HCl using single crystal and powder X-ray diffraction methodsJOURNAL OF PHARMACEUTICAL SCIENCES, Issue 8 2006Gregory A. Stephenson Abstract StratteraÔ is the first FDA-approved nonstimulant medication for the treatment of Attention Deficit Hyperactivity Disorder (ADHD) in children, adolescents, and adults. Two polymorphic forms and an amorphous form of the active pharmaceutical ingredient, atomoxetine HCl, were discovered during drug development. The thermodynamically stable polymorphic form was selected for the commercial product. The stable form readily grows as crystals suitable for single crystal diffraction. The meta-stable crystal form is isolated by rapid crystallization, providing crystals that are too small for routine single crystal methods; consequently its structure was determined by X-ray powder diffraction. © 2006 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 95: 1677,1683, 2006 [source] Synthesis, structural characterization and cytotoxic activity of diorganotin(IV) complexes of N -(5-halosalicylidene)tryptophaneAPPLIED ORGANOMETALLIC CHEMISTRY, Issue 1 2009Laijin Tian Abstract Four new diorganotin(IV) complexes of N -(5-halosalicylidene)tryptophane, R2Sn[5-X-2-OC6H3CHNCH(CH2Ind)COO] [Ind = 3-indolyl; R, X = Et, Cl (1); Et, Br(2); n -Bu, Cl (3); n -Bu, Br (4)], were synthesized and characterized by elemental analysis, IR and NMR (1H, 13C and 119Sn) spectra. The crystal structures of complexes 1,3 were determined by X-ray single crystal diffraction and showed that the tin atoms are in a distorted trigonal bipyramidal geometry and form five- and six-membered chelate rings with the tridentate ligand. Intermolecular weak interactions in 1,3 link molecules, respectively, into a two-dimensional array, a one-dimensional infinite chain and a one-dimensional double-chain supramolecular structure. Bioassay results of the compounds indicated that the dibutyltin complexes 3 and 4 have potent in vitro cytotoxic activity against two human tumor cell lines, CoLo205 and Bcap37, while the diethyltin complexes 1 and 2 display weak cytotoxic activity. Copyright © 2008 John Wiley & Sons, Ltd. [source] A New Keggin Tungstocobaltate Decorated by Zinc(II) Complex Groups: [Zn(2,2,-bipy)3]3{[Zn(2,2,-bipy)2(H2O)]2 -[HCoW12O40]2}·H2OCHINESE JOURNAL OF CHEMISTRY, Issue 6 2009Hong WANG Abstract A new organic-inorganic hybrid compound based on Keggin tungstocobaltate decorated by zinc(II) coordination groups, [Zn(2,2,-bipy)3]3{[Zn(2,2,-bipy)2(H2O)]2[HCoW12O40]2}·H2O (bipy=bipyridine), has been synthesized under hydrothermal conditions and characterized by elemental analyses, IR, TG analyses and X-ray single crystal diffraction. This compound crystallizes in the orthorhombic system, space group C2/c with a=46.966(9) ?, b=14.358(3) Å, c=26.154(5) Å, ,=,=,=90°, V=17637(6) Å3, and Z=4. The result of structure determination shows that the crystal structure is constructed from a mono-supporting Keggin tungstocobaltate polyanion {[Zn(2,2,-bipy)2(H2O)]2[HCoW12O40]2}6,, three [Zn(2,2,-bipy)3]2+ cations and one water molecule. It is interesting that [Zn(1)(2,2,-bipy)3]2+ cations are held together into a helix chain through hydrogen-bonding interactions. Additionally, the compound is stable in air and shows intense photoluminescence at room temperature. [source] | ||||||||||