Premium
Ab initio structure determination of the Γ form of d ‐sorbitol ( d ‐glucitol) by powder synchrotron X‐ray diffraction
Author(s) -
Rukiah Mwaffak,
Lefebvre Jacques,
Hernandez Olivier,
Van Beek Wouter,
Serpelloni Michel
Publication year - 2004
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889804016206
Subject(s) - crystallography , powder diffraction , synchrotron , orthorhombic crystal system , rietveld refinement , reverse monte carlo , molecule , ab initio , materials science , x ray crystallography , hydrogen bond , beamline , chemistry , diffraction , crystal structure , neutron diffraction , physics , optics , beam (structure) , organic chemistry
A high‐resolution powder synchrotron X‐ray diffraction pattern of the Γ form of d ‐sorbitol has been recorded at 293 K on the BM1B beamline at the ESRF (Grenoble). The starting model of the structure was found by Monte Carlo simulated annealing. The final structure was obtained through Rietveld refinements performed with soft restraints on interatomic bond lengths and angles. The symmetry is orthorhombic, space group P 2 1 2 1 2, with 12 molecules within the cell [ a = 24.3012 (2), b = 20.5726 (2), c = 4.8672 (1) Å, V = 2433.30 (3) Å 3 , Z ′ = 3, 36 non‐H independent atoms]. Crystalline cohesion between neighbouring molecules is achieved by three networks of O—H⋯O hydrogen bonds. The width of the Bragg peaks is interpreted through a microstructural approach in terms of anisotropic strain effects.