Table 8. DCDHQ: user-controlled Rietveld refinements (stage UR).
Models B1 and A3 started from the lowest-energy structures of the DFT-D calculations after re-adjustment of the unit-cell parameters by FIDEL fitted to the experimental pattern. Models C1 and A4 started from the final global optimization results (Table 7 ▸). Model A1 started from the best structural model of the automatic Rietveld refinement (see Table S10 in the supporting information) after (re)transformation from P1 to
. Model B1Z1 started from B1 after transformation to
, Z = 1. The Rietveld refinement of B1Z1 was performed with different settings, hence the R and GoF values cannot be compared with the other refinements. Molecular geometry restraints were derived from DFT-D.
| Model | Space group | Z | R exp (%) | R wp (%) | R wp′ (%) | GoF | V/Z (Å3 mol−1) | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| B1 |
|
2 | 3.028 | 5.433 | 11.448 | 1.795 | 389.99 | 3.852 | 12.966 | 16.718 | 69.89 | 84.10 | 88.11 |
| C1 | P21/c | 2 | 3.152 | 9.489 | 21.314 | 3.010 | 421.70 | 6.508 | 4.113 | 31.564 | 90 | 93.27 | 90 |
| A3 |
|
1 | 3.150 | 10.816 | 24.358 | 3.433 | 394.71 | 3.897 | 6.748 | 15.656 | 86.99 | 89.29 | 73.77 |
| A4 |
|
1 | 3.151 | 10.979 | 24.568 | 3.484 | 380.28 | 3.752 | 6.574 | 15.657 | 87.17 | 90.34 | 80.40 |
| A1 |
|
1 | 3.150 | 11.055 | 25.241 | 3.509 | 382.88 | 3.771 | 6.578 | 15.680 | 92.81 | 90.89 | 99.63 |
| B1Z1 |
|
1 | 3.076 | 6.322 | 14.129 | 2.055 | 390.27 | 3.847 | 6.713 | 15.673 | 87.52 | 91.46 | 74.99 |