Table 2. Crystallographic data for the three models for the modulated crystal structure at 70 K, based on different superspace groups.
Criterion of observability: I > 3σ(I).
| Model | A | B | C |
|---|---|---|---|
| a (Å) | 4.3834 (3) | 4.3835 (3) | 6.1992 (4) |
| b (Å) | 4.3834 | 4.3841 (3) | 6.2001 (4) |
| c (Å) | 11.1488 (4) | 11.1475 (3) | 11.1477 (3) |
| V (Å3) | 214.21 (2) | 214.23 (2) | 428.47 (4) |
| q | 0.1782 (3)c* | 0.1781 (3)c* | 0.1781 (3)c* |
| SSG | I4/mmm(00σ)0000 | Immm(00σ)s00 | Fmmm(00σ)s00 |
| R int main (obs/all)% | 1.53/1.53 | 1.28/1.28 | 1.36/1.36 |
| R int sat (obs/all)% | 7.43/7.49 | 6.75/6.85 | 5.81/5.88 |
| R F main (obs/all)% | 4.37/4.37 | 1.96/1.96 | 1.65/1.65 |
| R F sat (obs/all)% | 60.46/70.53 | 5.25/5.83 | 3.69/4.05 |
| Unique main (obs/all) | 130/130 | 225/225 | 174/174 |
| Unique sat (obs/all) | 215/254 | 365/425 | 279/316 |
| No. of parameters | 13 | 19 | 18 |