Figure 4
Biso from the X-ray single-crystal Bragg structure (triangle, calculated from anisotropic ADPs, omitting H atoms) (More et al., 1987), from neutron powder diffraction on deuterated benzil (black square, multiplied by (300/150)1/2 as the data were collected at 150 K rather than room temperature), from the X-ray-only diffuse scattering fit (white square) without applying Boverall (omitting H atoms), and from the combined fit to X-ray and neutron diffuse data (black diamond). Labels on the horizontal axis accord with those shown in Fig. 1, with hydrogen and deuterium being considered as equivalent. |