Figure 4
Rwp versus torsion angle for (a) C3—C10—O4—C11, (b) C10—O4—C11—C12, (c) C5—C13—O6—C14 and (d) C13—O6—C14—C15 in structure (II). The red curves show the DE hypersurface and black curves the Rietveld hypersurface, both with (thick lines) and without (thin lines) the preferred orientation correction applied (preferred orientation parameter = 0.749 or 1.000, respectively). Vertical dashed lines indicate the torsion angle located in the DE (red) and final refined (black) structural models. |