Table 1. Experimental details.
| Neutron | X-ray | ||
|---|---|---|---|
| Ambient | Ambient | 100 K | |
| Crystal data | |||
| Space group | P212121 | P212121 | P212121 |
| Unit-cell parameters (Å) | |||
| a | 18.00 (6) | 17.90 (5) | 17.99 (5) |
| b | 31.16 (12) | 30.59 (5) | 30.98 (5) |
| c | 44.88 (13) | 44.61 (5) | 44.07 (5) |
| Crystal volume (mm3) | 0.7 | 0.07 | 0.1 |
| Data collection | |||
| Nominal resolution (Å) | 1.6 (1.69–1.60) | 1.5 (1.55–1.50) | 1.1 (1.13–1.09) |
| Unique reflections | 2171 | 3549 | 10138 |
| Multiplicity | 2.6 (2.0) | 2.4 (2.5) | 5.5 (3.7) |
| Completeness (%) | 62 (51) | 84 (76) | 93.7 (85.9) |
| Rmerge (%) | 4.9 (27.5) | 7.9 (31.7) | 7.4 (20.8) |
| Diffractometer | PCS | FR-E | FR-E |
| λ (Å) | 0.6–6 | Cu Kα | Cu Kα |
| I/σ(I) | 5.2 (2.5) | 18.9 (4.3) | 34.2 (8.8) |