Figure 7
Residual density features in the structures of 2°AP-β after HARs against data at selected temperatures before (left) and after (right) introducing the corrections for the anharmonic oscillations in the GC formalism. View along the long axis of the pyrene molecule. Atomic harmonic displacement parameters are represented at the 50% probability level, with hydrogen atoms omitted for clarity. Red and green isosurfaces represent the negative and positive values of the residual density at the given isovalue, respectively. Maximum and minimum residual density features at each oxygen atom are indicated accordingly. |