Table 3. Model building and refinement statistics after unconstrained refinement of 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 | 245 | 305 |
| Restraints‡ | 156 | 267 |
| Reflections | 6096 | 12039 |
| Unique | 1332 | 1761 |
| Refinement | ||
| R1 (%)§ | 15.7 (13.9) | 16.6 (14.7) |
| R complete (%) | 19.9 | 21.5 |
| w R2 (%) | 34.6 | 37.1 |
| GooF | 1.031 | 1.051 |
| R.m.s.d. bond lengths (Å) | 0.024 (18) | 0.030 (20) |
| R.m.s.d. hydrogen-bond lengths (Å) | 0.180 (72) | 0.259 (80) |
| Dynamical corrections | ||
| R1 (%)§ | 12.5 (11.5) | 12.2 (11.4) |
| R complete (%) | 15.2 | 14.5 |
| w R2 (%) | 28.1 | 28.0 |
| GooF | 0.907 | 0.851 |
| R.m.s.d. bond lengths (Å) | 0.022 (13) | 0.026 (13) |
| R.m.s.d. hydrogen-bond lengths (Å) | 0.073 (52) | 0.110 (56) |
†
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.