Table 3. Minimal resolution limits required, according to the program XDPROP (version 5.42; Volkov et al., 2006 ▸), for the refinement of anharmonic thermal motions of given chemical elements in the studied compounds.
Numbers of non-zero Gram–Charlier coefficients for various refinement methods (no intensity cut-off applied) and different anharmonicity orders are given in brackets in the order HAR/MM/MM(freeXH).
| Resolution (Å−1) | ||||||||
|---|---|---|---|---|---|---|---|---|
| PT-11(S-Ph) | PT-2(Cl) | PT-8(Br) | PT-10(I) | |||||
| Experimental | 1.14 | 1.25 | 1.25 | 1.06 | ||||
| Anharmonic (n = 3) | 1.25 | (0/3/4) | 1.12 | (4/0/1) | 1.15 | (2/1/n/a) | 1.11 | (7/3/n/a) |
| Anharmonic (n = 3, 4) | 1.45 | (0/4/4) third order | 1.29 | (5/7/3) third order | 1.33 | (3/0/n/a) third order | 1.28 | (7/4/n/a) third order |
| (0/3/0) fourth order | (8/7/5) fourth order | (9/1/n/a) fourth order | (9/2/n/a) fourth order | |||||