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Crystal structure analysis
Items for "Crystal structure analysis"
Synthesis, crystal structure and magnetic behaviourof a mononuclear Fe(III) – Schiff base metal complex
A complex from Fe(II) and a hexa-dentate linear ligand containing O2N4 donor atoms were prepared and the structure enlightened with X-ray diffraction...
Keywords: Fe(III) metal complex, Schiff bases, X-ray diffraction, Crystal structure analysis
04/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagStructure determination without Fourier inversion. Part II: The use of intensity ratios and inequalities
Using for a one-dimensional centrosymmetric structure of m equal point scatterers an m-dimensional coordinate parameter space Pm and the (n – 1) independent ratios q(h, k) = [I′(h)/I′(k)]1/2 = g′(h)/g′(k) of n > 1 structure amplitudes observed on relative scale it is shown that the determination of the structure or possibly homometric structures is equivalent to finding the common intersection(s) of (n – 1) ≥ m independent isosurfaces Q[h, k; q] of dimension (m – 1).
A fast and efficient reduction of the parameter space to the fraction(s) of Pm that contain(s) the solution(s) can already be achieved on the basis of the qualitative inequalities between the observations...
Keywords: Crystal structure analysis, Parameter-space reduction, Intensity inequalities, Homometric solutions
10/2006 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagPrevalance of intermolecular Bi … S interactions in bismuth dithiocarbamate compounds: Bi(S2CNR2)3
A series of crystal structures of tris(N,N-di-isobutyldithiocarbamato)bismuth(III), Bi{S2CN(iBu2)}3 (1), tris(N,N-tetramethylenedithiocarbamato)bismuth(III), Bi{S2CN(CH2)4}3 (2), tris(N,N-hexamethylenedithiocarbamato)bismuth(III) chloroform solvate, Bi(S2CN(CH2)6)3 · CHCl3 (3), and tris(N-methyl, N-phenyldithiocarbamato)-
bismuth(III) hemi acetonitrile solvate, Bi(S2CN · (Me)Ph)3 · 0.5 CH3CN (4) has been determined and each structure shows the presence of three chelating dithiocarbamate ligands as well as two (in (1) and (2)) or one (in (3) and (4)) intermolecular Bi … S interactions leading to the formation spherical dimeric aggregates...
Keywords: Bismuth, Dithiocarbamate, Secondary interactions, Bi . . . S interactions, Crystal structure analysis
10/2007 | Zeitschrift für Kristallographie, Oldenbourg WissenschaftsverlagAbout the variable-counting-time techniques in powder diffraction data: their use in EXPO2004
High quality data are essential for crystal structure solution, particularly when Direct Methods instead of Global Optimization Techniques are used...
Keywords: Direct methods, Powder diffraction, Crystal structure analysis, Data collection strategy, Variable-counting-time techniques
12/2007 | Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag