Indexation automatique des diagrammes de poudre par dichotomies successives

Abstract

The powder indexing method based on successive dichotomies is considered in terms of partition of volume space. With this strategy, the smaller and more probable solutions are found first. Two approaches are described; if density and molecular weight are introduced, the calculations are accelerated. Extension of the method to the monoclinic case is described, and can be useful for unit cells with not too large volumes. A program, DICVOL, has been written in Fortran which allows a search for systems down to monoclinic.

Adsorption and separation of light alkane hydrocarbons by porous hexacyanocobaltates (III)

“…XRD powder patterns were obtained with CuKα radiation in an HZG-4 diffractometer (from Carl Zeits) and their evaluation carried out using program Dicvol. [20] The cell contraction on the crystal water removal was evaluated from XRD powder patterns recorded at the X10B beamline of the LNLS synchrotron radiation facility (Campinas, Brazil). TG curves were collected from 25 up to 300…”

Synthesis and X-ray crystal structure investigations of the complexes of a proton sponge with selected inorganic acids: Crystal structure of DMAN.HI complex

“…The crystal structures of DMAN.2HCl.2H 2 O and DMAN.HI complexes were up till now unknown therefore the attempts of structure solution of these compounds were undertaken. -the diffraction pattern should be of good quality; step size about .02, FWHM less than 0.1 2theta, 25-30 lines observed at the lowest angles should be used in the indexing process -more than one indexing program ought to be used: ITO [26], TREOR [27], DICVOL [32,33] and POWDER [34]. are advisable.…”

Intercalation of organic molecules in 2D copper (II) nitroprusside: Intermolecular interactions and magnetic properties

“…PXRD patterns were recorded in the Bragg-Brentano geometry using CuK 1 radiation and a D8 Advance diffractometer (from Bruker) equipped with a Lynx eye detector and germanium monochromator. The unit cell was identified with the help of DICVOL program [25]. For the structural study, the diffraction pattern was decomposed, in term of extracted intensities, by the Le Bail procedure using pseudo-Voigt peak profile function [26].…”