Table 9. CuCP: final results of the global optimization by FIDEL-GO (stage RE2).
For the best structure candidate the automatic Rietveld refinement (AR) and the final Rietveld refinement (UR) after transformation to P21/c (Z = 2) are shown, together with the published reference structure (CSD refcode PYRCUC02) after transformation from P21/n (Z = 2) to P21/c (Z = 2) for comparison. The
values given for the Rietveld refinements refer to the comparison of the powder pattern simulated by TOPAS to the smoothed experimental pattern (AR) or the original experimental data (UR).
| Rank | Space group | Z′ | Z |
|
V/Z (Å3 mol−1) | a (Å) | b (Å) | c (Å) | β (°) | |
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | P21 | 1 | 2 | 0.9758 | 282.24 | 3.861 | 8.592 | 17.026 | 91.98 | |
| Automated Rietveld (AR) | P21 | 1 | 2 | 0.9968 | 281.55 | 3.862 | 8.580 | 17.006 | 91.98 | |
| Final Rietveld (UR) | P21/c | 0.5 | 2 | 0.9926 | 281.52 | 3.862 | 8.580 | 17.307 | 100.91 | |
| Reference structure | P21/c | 0.5 | 2 | 279.25 | 3.848 | 8.560 | 17.268 | 100.89 | ||
| 2 | P21/c | 0.5 | 2 | 0.9736 | 282.07 | 3.859 | 8.592 | 17.323 | 100.81 | |
| 3 | P21/c | 0.5 | 2 | 0.9730 | 282.19 | 3.859 | 8.598 | 17.319 | 100.84 | |
| 4 | P21/c | 1 | 4 | 0.9681 | 282.42 | 7.724 | 8.593 | 17.330 | 100.84 | |
| 5 | P21 | 1 | 2 | 0.9617 | 277.74 | 8.597 | 17.029 | 3.795 | 91.11 | |
| 6 | P21 | 1 | 2 | 0.9614 | 277.93 | 8.607 | 17.021 | 3.800 | 92.99 | |
| 7 | P21/c | 1 | 4 | 0.9611 | 278.04 | 7.592 | 17.040 | 8.598 | 90.99 |