 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 4]](pl5045fig4mag.jpg)
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Figure 4
Refined X—H bond lengths (Å) versus ISOR restraint σs (Å2) for –NH3+, –COOH, –NH, and –CH functional groups. Vertical bars are the s.u.s upon least-squares refinement. The respective reference X—H bond distances from neutron diffraction (Allen & Bruno, 2010  ) are given as blue lines. The visual appearance of the ADPs for the two extreme choices of ISOR σs are given as inserts in the plots. Red arrows show the value chosen as optimum compromise between flexibility and acceptable shape of the ADPs, given above the plots. These values are 0.02/0.016/0.03 Å2 for H1A/H1B/H1C, 0.02/0.03/0.02 Å2 for H4/H8/H10, 0.008/0.02 Å2 for H2/H3, and 0.008/0.01/0.012 Å2 for H1/H3A/H5. Below each plot, corresponding differences between two RMSD surfaces are visualized in the PEANUT style (Hummel et al., 1990), plotted in OLEX2. The difference is always between the optimal value and the biggest value of the restraint (restrained minus unrestrained), blue = positive, red = negative, same scale. |
![[Figure 4]](pl5045fig4.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
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