Table 2. Model building and refinement statistics without refining hydrogen atoms.
| IRELOH | EPICZA | |
|---|---|---|
| Space group | P212121 | P212121 |
| Unit-cell dimensions† | ||
| a, b, c (Å) | 8.015 (2), 10.015 (2), 17.703 (4) | 10.996 (2), 12.452 (2), 13.218 (3) |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 |
| Parameters | 196 | 259 |
| Restraints‡ | 156 | 267 |
| Reflections | 6096 | 12039 |
| Unique | 1332 | 1761 |
| Refinement | ||
| R1 (%)§ | 16.8 (15.0) | 17.2 (15.4) |
| R complete (%)¶ | 19.7 | 21.0 |
| w R2 (%) | 36.9 | 39.0 |
| GooF | 1.100 | 1.109 |
| R.m.s.d. bond lengths (Å)†† | 0.022 (18) | 0.027 (19) |
| Dynamical corrections | ||
| R1 (%)§ | 13.2 (12.2) | 12.7 (11.9) |
| R complete (%)¶ | 15.1 | 14.3 |
| w R2 (%) | 29.5 | 29.1 |
| GooF | 0.944 | 0.879 |
| R.m.s.d. bond lengths (Å)†† | 0.022 (17) | 0.025 (13) |
†
New unit-cell dimensions after lattice refinement, see also Tables S9 and S10 in the supporting information.
‡
Enhanced rigid-bond restraints (RIGU) were applied for refinement in SHELXL (Thorn et al., 2012 ▸).
§
= 
− 
where the sum is over all reflections, values in parentheses show R1 for reflections 
.
¶
R complete was calculated over all reflections with a 0.2% test set size as a robust and unbiased validation tool (Luebben & Gruene, 2015 ▸); since all data are included, R work is equivalent to R1.