Table 5. Evolution of the lattice parameters of structure candidate 1 in P21/c, Z = 4 within the PDF-Global-Fit after each step; the ranking is based on all other structure candidates in P21/c .
| PDF-Global-Fit step | Rank | {S}_{12}^{\rm PDF} | {R}_{\rm wp}^{\rm PDF} (%) | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) |
|---|---|---|---|---|---|---|---|---|---|
| Comparison (step 2) | 146 | 0.98616 | – | 7.5630 | 4.9599 | 13.9036 | 90 | 111.1310 | 90 |
| SA fit (step 3) | 3 | 0.99205 | 31.857 | 7.5264 | 5.0621 | 13.5931 | 90 | 105.581 | 90 |
| Automated refinement (step 4) | 5 | – | 42.35† | 4.987 (5) | 7.622 (6) | 14.46 (11) | 90 | 107.59 (7) | 90 |
| User-controlled refinement (step 5) | 1 | – | 19.57 | 4.8439 (16) | 8.929 (3) | 12.423 (3) | 90 | 107.634 (19) | 90 |
†
The increase in the {R}_{\rm wp}^{\rm PDF} value from the SA fit to the automated refinement is due to the extended PDF comparison range from 1–20 Å to 1–30 Å.