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Single crystal structure analysis
Items for "Single crystal structure analysis"
Synthesis, crystal structure and theoretical studies of aryltellurenyl tetramethylthiourea(tmtu) iodine complexes: Ph-Te(tmtu)I (1) and β-naphtyl-Te(tmtu)I (2)
(1) C11H17IN2STe, Mr = 463.83, P21/n, a = 7.6582(8), b = 13.8008(9), c = 15.026(3) Å, β = 96.233(12)°, Z = 4, R1 = 0.0318...
Keywords: Tellurium(II), Tetramethylthiourea, Supramolecular, X-ray diffraction, Single crystal structure analysis
02/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagStructure, phase transitions and dielectric properties of a new inclusion compound of bis-thiourea pyridinium nitrate salt
A structure of a new inclusion compound of bis-thiourea pyridinium nitrate salt C5H6N+NO3- 2[CH4N2S] was determined by single-crystal X-ray diffraction method at 293 K, 250 K and 150 K...
Keywords: Inclusion compounds, Phase transitions, Bis-thiourea pyridinium nitrate salt, Single crystal structure analysis, X-ray diffraction
03/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal structure of new lanthanide diphosphates KLnP2O7 · 2 H2O (Ln = Gd, Tb, Yb)
Crystals of lanthanide diphosphates KLnP2O7 · 2 H2O [Ln = Gd, Tb, Yb] have been synthesized and investigated by single-crystal X-ray diffractometry...
Keywords: Lanthanide diphosphates, Hydrogen bond, X-ray diffraction, Single crystal structure analysis
03/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagSelf-association and stereochemistry study of (5R)-4-methyl-5-phenyl-1,3,4-oxadiazinan-2-one
C10H12N2O2, Mr = 191.21, P21, a = 5.5771(7), b = 27.841(3), c = 6.906(1) Å, β = 111.937(9)°, Z = 4, R1 = 0.0462...
Keywords: Infrared spectroscopy, 13C NMR spectroscopy, Oxadiazinone, Single crystal structure analysis, X-ray diffraction
03/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe crystal and molecular structures of sodium and barium complexes of dibenzo-24-crown-8 ether
The sodium and barium isothiocyanate complexes of 6,7,9,10,12,13,20,21,23,24,26,27-dodecahydro-dibenzo[b,n]-1,4,7,10,13,16,19,22-octaoxacyclotetracosin (dibenzo-24-crown-8 ether=DB24C8) were synthesized and analyzed by X-ray diffraction.
The sodium complex, [Na(DB24C8)(NCS)(H2O)] 1, crystallizes in the orthorhombic space group Fdd2 with 16 molecules in the unit cell...
Keywords: Dibenzo-24-crown-8 ether, Na, Ba complexes, Single crystal structure analysis, X-ray diffraction
03/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe crystal structure of Cu1.78Bi4.73Se8, an N = 3 pavonite homologue with a Cu-for-Bi substitution
Cu1.78Bi4.73Se8, synthesized in a dry phase system Cu—Bi—Se at 450 °C, is monoclinic, a = 13.759 Å, b = 4.168 Å, c = 14.683 Å, γ = 115.61°, space group C2/m...
Keywords: Copper-bismuth selenide, Pavonite homologous series, Cu-for-Bi substitution, Single crystal structure analysis, X-ray diffraction
02/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe structure of the red-brown form of [Fe2(η5-C5H4Me)2(CO)(CN)(μ-CO)(μ-CNMe2)] and its confirmation as a cis isomer
The crystal and molecular structure of the red brown form of [Fe2(η5-C5H4Me)2(CO)(CN)(μ-CO) · (μ-CNMe2)] has been determined by X-ray crystallography...
Keywords: Iron complex, Cyanide ligand, mu-Dimethyliminium ligand, Single crystal structure analysis, X-ray diffraction
04/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe crystal structure of natural 33R moissanite from Tibet
The crystal structure of the natural 33R moissanite, recovered as inclusions in chromitites from Luobusa harzburgite in Tibet, was determined from X-ray diffraction data collection by a Nonius CAD-4 four-circle diffractometer...
Keywords: Moissanite, Polytype, Si-C double layer, Single crystal structure analysis, X-ray diffraction
03/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagComplexity of hexagonal approximants in the RE13Zn~58 system (RE = Ce, Pr, Nd, Sm, Gd, Tb and Dy)
For the RE13Zn58 quasi crystal approximants (RE = Ce, Pr, Nd, Sm, Gd, Tb, Dy), single crystals were prepared from the elements and their structures were refined from single-crystal X-ray diffraction data...
Keywords: Approximant, Superstructure, Order-disorder, Single crystal structure analysis, X-ray diffraction
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagUranyl oxalate hydrates: structures and IR spectra
The novel compound (UO2)2C2O4(OH)2(H2O)2 (UrOx2A) and the previously studied compound UO2C2O4(H2O)3 (UrOx3) have been synthesized by mild hydrothermal methods...
Keywords: Uranyl oxalate, Hydrothermal synthesis, Infrared spectroscopy, Single crystal structure analysis, X-ray diffraction
04/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagSynthesis and characterization of Na2Ba4Ga2Sb6 and Li13Ba8GaSb12
The title compounds were synthesized from the elements by heating the corresponding stoichiometric mixtures at high temperature...
Keywords: Intermetallics, Zintl phases, Thermoelectric materials, Single crystal structure analysis, X-ray diffraction
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagAtom order and thermodynamic properties of the ternary Laves phase Ti(TiyNixAl1–x–y)2
Combined refinement of neutron powder, X-ray single crystal and powder diffraction data allows precise evaluation of symmetry and atom site occupation for the MgZn2-type Laves phase...
Keywords: Ternary titanium aluminides, Neutron scattering, Thermodynamics and ab-initio calculation, Single crystal structure analysis, Powder diffraction structure analysis
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagTi2Rh6B – a new boride with a double perovskite-like structure containing octahedral Rh6 clusters
Single crystals of Ti2Rh6B were synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere...
Keywords: Boride, Rhodium cluster, Double-perovskite, COHP, Single crystal structure analysis
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagAg6GeS4X2 (X: Cl, Br): surprisingly no filled Laves phases but the first representatives of a new structure type
The two new deeply coloured, air stable, isotypic compounds Ag6GeS4X2 (X: Cl, Br) were obtained in the course of a series of experiments to prepare new “non-metallic filled Laves phases (= argyrodites)”...
Keywords: Argyrodite, Laves phase, Topological close packing, Phase transition, Single crystal structure analysis
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagStructural variations in Gd5Si4-xSnx: size vs. electronic effects
X-ray single crystal diffraction studies on the Gd5Si4xSnx series with 0 ≤ x ≤ 3 revealed an increase in the interslab T—T (T = Si, Sn) dimer distances and transition from Gd5Si4-type structures for 0 ≤ x ≤ 1.5 (dT—T = 2.49–2.71 Å) to the Pu5Rh4-type structure for x = 2 (dT—T = 3.04 Å)...
Keywords: Size effects, Electronic effects, Magnetocaloric compounds, Electronic structure, Single crystal structure analysis
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagGeometric variations and electron localizations in intermetallics: PbFCl type compounds
The structural relations of the intermetallic compounds Cu2Sb, Mn2Sb, Fe2As, Mn2As, Cr2As, Sc2Sb as well as of YTiSi and ZrSiS, all adopting the PbFCl structure, are discussed...
Keywords: Transition metal arsenides, Transition metal antimonides, X-ray diffraction, Single crystal structure analysis, Electron localization function
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagAtomic ordering in the Laves phases L1 V(Co1–xSix)2 (x = 0.43 and 0.56)
The synthesis, phase relations, and crystal structures of two truly ternary, partially ordered Laves phases occurring in the V—Co—Si system are reported...
Keywords: Silicides, Laves phases, Superstructure, Single crystal structure analysis, X-ray diffraction
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagTin flux synthesis of rare-earth metal silicide compounds RESi1.7 (RE = Dy, Ho): a novel ordered structure derived from the AlB2 type
The binary rare-earth metal silicides RESi1.7 (RE = Dy, Ho) were prepared by tin flux synthesis between 800–1000 °C...
Keywords: Rare-earth silicide, Metal flux synthesis, Electrochemistry, Single crystal structure analysis, X-ray diffraction
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagPreparation, phase stability and structure of the C36 Laves phase Nb1–xCo2+x
The C36 Laves phase Nb1–xCo2+x has been re-investigated in order to study phase stability and structure...
Keywords: Laves phases, Niobium, Cobalt, Phase diagram, Single crystal structure analysis
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagStructure refinements of iron borides Fe2B and FeB
Crystals of the iron borides FeB and Fe2B were obtained from two different high temperature synthesis routes, viz. in combined copper/gallium flux and under high pressure conditions...
Keywords: Iron boride, Metal flux, High pressure, Single crystal structure analysis, X-ray diffraction
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagLow- and high-temperature structures of YbCuBi
A variable temperature single-crystal X-ray diffraction study was undertaken on the intermetallic compound YbCuBi, which undergoes a phase transition at ∼375 K...
Keywords: Phase transition, Bismuth, Intermetallics, Single crystal structure analysis, X-ray diffraction
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe effect of transition metal doping on thermal conductivity of YB66
The effect of transition metal doping in YB66 has been studied with respect to increase its thermal conductivity.
Single crystals of YB66 doped with 4th, 5th and 6th group transition metals were grown by floating zone method...
Keywords: Thermal conductivity, Boron icosahedron cluster compound, Yttrium boride, Transition metal doping, Single crystal structure analysis
05/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagNew isostructural ethylenediammonium diphosphates (NH3(CH2)2NH3)2[Me(HP2O7)2 · 2 H2O] [Me = Co, Ni]: X-ray crystal structure and vibrational s
New ethylenediammonium diphosphates (NH3(CH2)2NH3)2[Me(HP2O7)2 · 2 H2O] [Me = Co (1), Ni (2)] have been synthesized and investigated by single-crystal X-ray diffractometry...
Keywords: Diphosphate, Ethylenediammonium, Raman and infrared spectroscopy, X-ray diffraction, Single crystal structure analysis
09/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagDisorder in alkali lead fluorides Na2–xKxPb11F18X6 with X = Cl, Br
The crystal structures of five new alkali-lead halide compounds of the family M′2–xM″xPb11F18X6 with M′, M″ = Na, K, Na/K mixed and X = Cl, Br were studied...
Keywords: Positional and occupation disorder, Lead halides, Aurivillius phase, Single crystal structure analysis, X-ray diffraction
08/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagSyntheses, spectroscopic and X-ray structure analyses of two dioxouranium (VI) complexes: supramolecular framework built from O—H…O, C—H…O and stacking interactions
Two dioxouranium(VI) complexes, [UO2(PBHA)2(DMSO)] (I) and [UO2(SALOP)(H2O)] (II), PBHA = N-phenyl benzohydroxamate, DMSO = dimethyl sulfoxide, SALOP = N,N′-bis (salicylidene)-o-phenylene diaminate have been synthesized, and characterized by spectroscopic and X-ray studies...
Keywords: Dioxouranium (VI) complex, Supramolecular framework, Single crystal structure analysis, X-ray diffraction
08/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal structure of M(IO3)2 metal iodates, twinned bypseudo-merohedry, with MII: MgII, MnII, CoII, NiII and ZnII
The non-centrosymmetric materials Zn(IO3)2, Mn(IO3)2, Co(IO3)2, Mg(IO3)2 and β-Ni(IO3)2 have been synthesised by evaporation of nitric acid solutions of metal salts and lithium iodate...
Keywords: Twinning by pseudo-merohedry, Iodate, NLO materials, X-ray diffraction, Single crystal structure analysis
09/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagExperimental charge density of an L-phenylalanine formic acid complex with a short hydrogen bond determined at 25 K
The experimental charge density and related atomic and bond topological properties of an L-phenylalanine formic acid complex were derived from a high resolution X-ray data set (sin θ/λ = 1.18 Å–1/d = 0.42 Å) measured at 25 K...
Keywords: Charge density, Amino acids, Short hydrogen bond, Single crystal structure analysis, X-ray diffraction
09/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal and molecular structure of a new trinuclear copper(II)complex: Cu3L2(NCS)2·2.5(C4H8O2), L = bis-N,N′(salicylidene)1,3-propanediamine dianion
A trinuclear Schiff base complex was synthesized from N,N′-bis(salicylidene)-1,3-propanediamine and Cu(II) ions in the presence of thiocyanate ions in dioxane media...
Keywords: Nonlinear Cu(II) complex, Thiocyanate, TGA-DTA thermogram, X-ray diffraction, Single crystal structure analysis
11/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagSynthesis, spectroscopic and X-ray structure analyses of two N-[(3′-aryl) prop-2′-ynyl]-N,N′-1,2-phenylene di-p-tosylamides
Two N-substituted phenylene diamines C27H24N2S3O4 (I) and C29H25N2S2O4Cl (II), acyclic precursors leading to quinoxaline derivatives, have been synthesized, and characterized by spectroscopic and X-ray structural studies...
Keywords: Substituted phenylene diamines, IR and UV-Vis spectra, X-ray diffraction, Single crystal structure analysis, Hydrogen Bonding
11/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe common role of water molecule and lone electron pair as a bond-valence mediator in oxalate complexes: the crystal structures of Rb2(C2O4) · H2O and Tl2(C2O4)
The crystal structure of rubidium oxalate monohydrate, Rb2(C2O4) · H2O, has been refined using an imaging-plate diffractometer system and graphite-monochromatized MoKα radiation...
Keywords: Oxalate, Water molecule, Lone electron pair, Bond-valence analysis, Single crystal structure analysis
12/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal structures of the new isotypic compounds Rb4(M2+)(Fe3+)8[SeO3]14[SeO2(OH)]2 · 2 H2O (M = Mg, Cu) with a short review on iron(III) selenites
Single crystals of the new compounds Rb4(M2+)(Fe3+)8[SeO3]14[SeO2(OH)]2 · 2 H2O (M = Mg, Cu) have been synthesized in Teflon-lined steel vessels at 495 K...
Keywords: Iron(III) selenites, Crystal chemistry, Single crystal structure analysis, X-ray diffraction
11/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagSynthesis and crystal structure of Sr(AsO3OH) and Ba(AsO3OH): crystal chemistry of related MHXO4 (X = As, P, S) compounds
Crystals of M(AsO3OH) (M = Sr and Ba) were synthesized under hydrothermal conditions; single-crystal X-ray structure investigations were performed...
Keywords: MHXO4 compounds, Hydrothermal synthesis, Hydrogen bond, Single crystal structure analysis, X-ray diffraction
12/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagNew hybrid diphosphates Ln2(NH2(CH2)2NH2)(HP2O7)2 · 4 H2O(Ln = Eu, Tb, Er): synthesis, single crystal and powder X-ray crystal structure
Crystals of lanthanide ethylenediamine diphos phates Ln2(NH2(CH2)2NH2)(HP2O7)2 · 4 H2O (Ln = Eu (1), Tb (2), Er (2)) have been synthesized and investigated by single crystal X-ray diffractometry (Eu and Tb phases) and by powder X-ray diffractometry (Er phase)...
Keywords: Diphosphate, Lanthanide, Ethylenediamine, Hydrogen bond, Single crystal structure analysis
12/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagSingle crystal X-ray structure analysis of the spin ladder compounds SrCu2O3 and Sr2Cu3O5 between 300 K and 100 K
This work presents room temperature single crystal X-ray diffraction measurements of the spin ladder compounds SrCu2O3 (Cmmm, a = 3.948(2) Å, b = 11.626(4) Å, c = 3.509(1) Å, Z = 2) and Sr2Cu3O5 (Immm, a = 3.395(2) Å, b = 3.941(1) Å, c = 18.662(5) Å, Z = 2), and the evolution of their structures from room temperature down to 100 K...
Keywords: Strontium copper oxides, Spin gap, Spin ladder, Single crystal structure analysis, X-ray diffraction
12/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagUnsolvated ruthenium(II) benzene dichloride: a structural comparison with the chloroform solvate
The crystal structure of the unsolvated ruthenium(II) benzene dichloride, [RuCl2(η6-C6H6)]2, has been determined by X-ray crystallography...
Keywords: Ruthenium(II) benzene dichloride, Single crystal structure analysis, X-ray diffraction, Solvent inclusion effect
01/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal structures of high-pressure phases in the alumina-water system: I. Single crystal X-ray diffraction and molecular dynamics simulation of η-Al(OH)3
The high-pressure phase of gibbsite has been studied by in situ single crystal X-ray diffraction method and molecular dynamics (MD) simulation at 3.0 GPa...
Keywords: Gibbsite, High pressure, Phase transition, Single crystal structure analysis, X-ray diffraction
01/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagSymmetry reduction and cation ordering in alum solid solutions
Kinetic ordering of cations in solid solutions of alums showing anomalous birefringence was studied by means of single crystal X-ray diffraction...
Keywords: Kinetic ordering of atoms, Alum, Anomalous birefringence, Single crystal structure analysis, X-ray diffraction
02/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagTwo N-[(3´-4-aryl)prop-2´-ynyl]-N,N´-1,2-phenylenedi-p-tosylamides:synthesis, spectroscopic and X-ray structural studies
Two N-substituted phenylene diamines, C30H28N2S2O4 (I) and C30H28N2S2O5 (II), have been synthesized, and characterized by spectroscopic and single crystal X-ray analyses...
Keywords: Phenylene diamines, IR and UV-Vis spectra, Intermolecular interactions, X-ray diffraction, Single crystal structure analysis
02/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagD-Secoestrone derivatives. VII. 3-Methoxy-17-keto-17-benzyl-16,17-secoestra-1,3,5(10)-trien-16-nitrile and (17S) 3-methoxy-17-hydroxy-17-benzyl-16,17-secoestra-1,3,5(10)-trien-16-nitrile
The two title compounds 3-methoxy-17-keto-17-benzyl-16,17-secoestra-1,3,5(10)-trien-16-nitrile, C26H29NO2, (I) and (17S)-3-methoxy-17-hydroxy-17-benzyl-16,17-secoestra-1,3,5(10)-trien-16-nitrile, C26H31NO2, (II), have similar conformations in the solid state...
Keywords: Estrone derivatives, Biological activity, Single crystal structure analysis, X-ray diffraction
05/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe CaAg2—CaZn2—CaAl2 pseudo ternary system: crystal structures and structural stability
The CaAg2—CaZn2—CaAl2 pseudo ternary system has been studied by micrographic and X-ray diffraction analyses of 37 alloys, melted and annealed at 973 K or 873 K in tantalum crucibles...
Keywords: Calcium intermetallics, Laves phases, Structure maps, Volume effects, Single crystal structure analysis
05/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagHeterodinuclear Ni(II)—Sn(II) complexes from reduced ONNO type Schiff base compounds
N,N´-bis(salicylidene)-1,3-propanediamine (LH2), N,N´-bis(salicylidene)-2,2´- dimethyl-1,3-propane-diamine (LDMH2), N,N´-bis(2-hydroxyacetophenylidene)-1,3-propanediamine (LACH2), N,N´-bis(2-hydroxyacetophenone)-2,2´-dimethyl-1,3-propanediamine (LACDMH2) and N,N´-bis(salicylidene)-1,2-ethylenediamine (SalenH2) were reduced in methanolic media with the help of NaBH4...
Keywords: Dimeric nickel-tin complex, Reduced Schiff base, Thermogravimetric analysis, Single crystal structure analysis, X-ray diffraction
05/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe synthesis, structure and thermal decomposition of some Cu(II) complexes with NNN type ligands and thiocyanate anion
Three new complexes were prepared from Cu(II) thiocyanate and bis-2,6(pyrazol-1-yl) pyridine (pp), bis-2,6(3,5-dimethylpyrazol-1-yl) pyridine (dmpp) and 2-(3,5-dimethylpyrazol-1-yl)-6-(pyrazol-1-yl) pyridine (mpp)...
Keywords: Mononuclear Cu complex, Thiocyanate, Thermogravimetric analysis, Single crystal structure analysis, X-ray diffraction
05/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe conformation cis of N-acetyl-N-methyl-α, β-dehydroalanine N′-methylamide and saturated analogues
A series of three homologous amino acids derivatives: N-acetyl-N-methyl-α,β–dehydroalanine N′-methylamide (1), N-acetyl-N-methyl-L-alanine N′-methylamide (2), and N-acetyl-N-methyl-DL-alanine N′-methylamide have been synthesised...
Keywords: Dehydroamino acids, N-methylation, trans-cis Isomerisation, Single crystal structure analysis, X-ray diffraction
06/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagHigh temperature structural behaviour of Li2VOSiO4
Structural investigations at high temperature were carried out on compound Li2VOSiO4, which crystallises with a natisite-type structure...
Keywords: X-ray diffraction, Single crystal structure analysis, Thermal expansion, Natisite
07/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagStructures of 6-(substituted-phenyl)fulvenes
The syntheses and crystal structures of a series of 6-(substituted-phenyl) fulvenes are reported. In three instances the molecular structures determined by X-Ray crystallography were compared to the results of DFT calculations...
Keywords: 6-(substituted-phenyl) fulvene, Packing-induced distortion, Hydrogen-bonding, DFT Calculations, Single crystal structure analysis
07/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe crystal structure of Li4[(UO2)2(W2O10)] and crystal chemistry of Li uranyl tungstates
The crystal structure of Li4[(UO2)2(W2O10)] (1) has been solved by direct methods and refined to R1 0.036...
Keywords: Uranyl tungstate, Lithium, Connectivity diagram, Single crystal structure analysis, X-ray diffraction
08/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagIncommensurate modulations in a hollandite phase Bax(Al, Fe)2xTi8–2xO16 intended for the storage of radioactive wastes: a (3+1) dimension structure determination
Intensive researches on specific treatments of radioactive cesium, occurring in high level nuclear wastes, are in progress in France...
Keywords: Hollandite, Incommensurate modulation, Crenel function, q wave vector modulation, Single crystal structure analysis
08/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagSynthesis, thermal, spectroscopic and structural properties of di(aqua)bis(N, N′-dimethylethylenediamine-κ2N, N′)copper(II) acesulfamate
The complex [Cu(C4H12N2)2(H2O)2]2+ [(C4H4NO4S)–]2, which is the first structurally characterized complex with acesulfamate as the counter anion, has been synthesized and characterized by elemental analyses, magnetic and conductivity measurements, UV/vis, FT-IR and mass spectra...
Keywords: Acesulfamate, N,N-dimethylethylenediamine, Mass spectrometry, Thermal analysis, Single crystal structure analysis
08/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal chemistry of RE(CO3)OH
Rare earth carbonate hydroxides, RE(CO3)OH, were hydrothermally synthesized from formic acid and the hydroxide gels of Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, and Y...
Keywords: Rare earth carbonate hydroxides, Hydrothermal synthesis, Single crystal structure analysis, X-ray diffraction
07/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal chemistry of GdScO3, DyScO3, SmScO3 and NdScO3
The crystal chemistry of GdScO3 and, for the first time, of DyScO3, SmScO3 and NdScO3 has been investigated using single crystals...
Keywords: Rare earth, Orthoscandates, Single crystal structure analysis, X-ray diffraction
09/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagThe crystal structure of podlesnoite, BaCa2(CO3)2F2
Podlesnoite, BaCa2(CO3)2F2, a fluorocarbonate mineral recently discovered at the Kirovskii mine, Khibiny alkaline massif, Kola Peninsula, Russia, is orthorhombic, Cmcm, a = 12.501(8) Å, b = 5.846(3) Å, c = 9.443(5) Å, V = 690.1(7) Å3, Z = 4, Dcalc = 3.614 g/cm3...
Keywords: Podlesnoite, Carbonate, Single crystal structure analysis, X-ray diffraction
09/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagNew solvated form of the antibiotic azithromycin. Clues about the role of the water retained inside the crystal
The structure of a new semihydrate solvated form of the antibiotic azithromycin is reported. The new form was obtained by partial dehydration of the crystal of the monohydrate-i-PrOH, when the sample was left in laboratory conditions (22–25 °C, 55–65% relative humidity) over a long period of time (about 40 months)...
Keywords: Azithromycin, drugs, Hydrogen bond, Solvent, Single crystal structure analysis
09/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagStructure and thermal decomposition of μ-1,1-azido bridged dinuclear Fe(III) complexes
Fe(III) complexes were prepared by the reaction of two different ONNO type Schiff bases N,N´-bis (salicylidene)-1,3-propanediamine (LH2) and N,N´-bis (salicylidene)-2,2´-dimethyl-1,3-propane diamine (LDMH2) in N–3 containing medium...
Keywords: Dinuclear Fe(III) complex, X-ray diffraction, Single crystal structure analysis, Magnetic Properties, Thermal analysis
09/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagNew monodiphosphate Li9Cr3(P2O7)3(PO4)2: X-ray crystal structure and vibrational spectroscopy
The new monodiphosphate Li9Cr3(P2O7)3(PO4)2 was synthesized and analyzed by single-crystal X-ray diffraction, infrared and Raman spectroscopy...
Keywords: Monodiphosphates, Chromium and lithium environment, Single crystal structure analysis, X-ray diffraction
10/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagRefinement strategies for fullerene structures: use of local, non-crystallographical point group symmetry
The crystal structure of C70·Se8·CS2 was determined from single crystal X-ray diffraction data at 100 K...
Keywords: Fullerenes, Co-crystals, Refinement strategies, Single crystal structure analysis, X-ray diffraction
10/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagOn hydrogen bonding in 2-amino-3-hydroxymethyl-1,3-propane diol (TRIS) – variable temperature neutron single crystal and DFT study
Geometry of hydrogen bonds in 2-amino-3-hydroxymethyl-1,3-propane diol (TRIS) was accurately determined by single crystal TOF neutron diffraction at 30 K, 100 K and 170 K...
Keywords: Tris(hydroxymethyl)-aminomethane, Neutron diffraction, DFT, Single crystal structure analysis
10/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal and molecular structures of 4-substituted 3,4-dihydropyrimidin-2(1H)-ones studied by X-ray and AM1 and B3LYP calculations
(1) C13H13N3O5, Mr = 291.26, P-1, a = 7.4629(9), b = 7.9203(9), c = 12.126(2) Å, α = 86.804(5), β = 78.471(7), γ = 69.401(8)°, V = 657.3(2) Å3, Z = 2, R1 = 0.0454; (2) C11H12N2O4, Mr = 236.23, Pbca, a = 7.2713(9), b = 14.234(1), c = 20.848(3) Å, V = 2157.8(4) Å3, Z = 8, R1 = 0.0504; (3) C13H13N2O3Cl, Mr = 280.70, P2/n, a = 17.344(2), b = 9.237(1), c = 18.398(2) Å; β = 92.61(2)°, V = 2944.4(6) Å3, Z = 8, R1 = 0.0714...
Keywords: Calcium channel modulators, Dihydropyrimidinones, Single crystal structure analysis, X-ray diffraction, Semiempirical AM1
12/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagCrystal structure of a vivianite-type mineral: Mg-rich erythrite,(Co2.16Ni0.24Mg0.60)(AsO4)2 · 8 H2O
The crystal structure of erythrite from Bouzaer, south Morocco, was refined through single crystal X-ray diffraction data, within monoclinic space group C2/m, with the following unit cell constants: a = 10.187(1) Å, b = 13.470(1) Å, c = 4.755(1) Å, β = 104.971(2)°, V = 630.3(2) Å3...
Keywords: Erythrite, Arsenate, Three-dimensional framework, Infrared spectroscopy, Single crystal structure analysis
12/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagTemperature-dependent X-ray and neutron diffraction study of BiB3O6
The structure of bismuth triborate has been analyzed by the combination of neutron and X-ray diffraction on powder and on single-crystalline samples...
Keywords: Bismuth triborate, Non-linear optics, Neutron diffraction, X-ray diffraction, Single crystal structure analysis
12/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagNew insight into the pectolite – serandite series: a single crystal diffraction study of Na(Ca1.73Mn0.27)[HSi3O9] at 293 and 100 K
Using synchrotron radiation, a single crystal investigation has been performed at 293 and 100 K for the structural characterization of the manganoan pectolite, Na(Ca1.73Mn0.27)[Si3O8(OH)] (from the pegmatite at Mt...
Keywords: Manganoan pectolite, Hydrogen bond, Topology, Single crystal structure analysis, X-ray diffraction
12/2007 | Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag