Figure 4
Representative sections of the 0kl diffraction pattern for form (II) of paracetamol (a)-(d) are calculated from different simulations (see text) and (e) is the observed reconstruction provided for comparison. In all patterns a white arrow indicates a particularly sharp diffuse feature. For all models the force constants for intermolecular potentials are derived from the automated refinement described in §3.1[link]. (a) is calculated from a simulation that is equilibrated across 1000 MC cycles, whereas (c) is calculated from a model that had 10 000 cycles. The position of the white arrow shows that the sharp feature could not be reproduced unless the number of MC cycles for the simulation was high. (b) is calculated from a model where the torsional angles for the molecule ([\varphi _{1}] and [\varphi _{2}]) were positively correlated, whereas (d) is representative of the corresponding negative correlation.  [article HTML]

© International Union of Crystallography 2012