Table 5. Similarity index for H ADPs between data with commonly applied intensity cut-off |F o| ≥ 2σ(|F o|) and without intensity cut-off.
| PT-11(S-Ph) | Structure | PT-2(Cl) | PT-8(Br) | PT-10(I) | PT-11(S-Ph) |
|---|---|---|---|---|---|
| Harmonic | HAR | 0.03 | 0.53 | 0.75† | 0.02 |
| MM | 1.28 | 0.00 | 0.01 | 1.60 | |
| MM(free XH) | 0.82 | n/a | n/a | 1.60 | |
| Anharmonic (n = 3) | HAR | 0.03 | 0.17 | 3.09‡ | 0.03 |
| MM | 1.04 | 0.00 | 0.01 | 1.57 | |
| MM(freeXH) | 0.67 | n/a | n/a | 1.28 | |
| Anharmonic (n = 3, 4) | HAR | 0.04 | 0.57 | 0.99† | 0.01 |
| MM | 0.94 | 0.00 | 0.01 | 1.41 | |
| MM(freeXH) | 0.58 | n/a | n/a | 1.23 |
†
The analysis excludes H2, H3, H8 and H1 for HAR refinement of PT-10(I) due to the presence of zero-positive values.
‡
The analysis excludes H2, H3 and H8 for HAR refinement of PT-10(I) due to the presence of zero-positive values.