Table 2. Relevant refined parameters for the five different models of the ‘300K-after’ data set.
The lattice constants and ADPs are those extracted from the Rietveld–Wilson procedure, while the agreement factor, multipole and topological parameters are the ones found from refinement in XD2016.
| 300K-after | 300K-after II | 300K-after III | 300K-after IV | 300K-after V | |
|---|---|---|---|---|---|
| Lattice constant a (Å) | 3.567175 (3) | 3.567175 (3) | 3.567174 (3) | 3.567175 (3) | 3.567175 (3) |
| U iso (× 10−4 Å2) | 18.55 (19) | 17.89 (17) | 18.25 (19) | 18.23 (20) | 18.59 (21) |
| R wp (%) | 1.21 | 1.21 | 1.19 | 1.19 | 1.19 |
| R(F 2) (%) | 0.69 | 0.71 | 0.71 | 0.73 | 0.72 |
| κv | 0.961 (3) | 0.964 (3) | 0.964 (3) | 0.962 (3) | 0.959 (3) |
|
0.858 (12) | 0.865 (13) | 0.858 (13) | 0.858 (13) | 0.858 (13) |
| P 32− | −0.37 (1) | −0.37 (1) | −0.37 (1) | −0.37 (1) | −0.36 (1) |
| P 40 | −0.14 (2) | −0.13 (2) | −0.14 (2) | −0.15 (2) | −0.15 (2) |
| ∇2ρBCP (e Å−5) | −12.797 (1) | −12.748 (1) | −12.635 (1) | −12.847 (1) | −12.840 (1) |
| ρBCP (e Å−3) | 1.614 (1) | 1.616 (1) | 1.612 (1) | 1.617 (1) | 1.613 (1) |