Table 3. Refinement of the pseudoorthorhombic structural model in the subgroups of P21212.
| Space group | Operators used to generate NCS-related molecules | Rcryst | Rfree |
|---|---|---|---|
| P21212 | None | 29.5 | 35.4 |
| P112 | (½ + x, ½ − y, −z) | 31.0 | 36.8 |
| P1211† | (−x, −y, z) | 32.0 | 38.4 |
| P2111‡ | (−x, −y, z) | 32.3 | 38.7 |
| P1 | (−x, −y, z), (½ + x, ½ − y, −z), (½ − x, ½ + y, −z) | 31.6 | 38.9 |
†
The coordinates of the original molecule and its NCS-related mate should be shifted by (¼, 0, 0) to account for the differences in origin conventions between space groups P21212 and P1211.
‡
The coordinates of the original molecule and its NCS-related mate should be shifted by (0, ¼, 0) to account for differences in origin conventions between space groups P21212 and P2111.