Table 1. Rietveld refinement of NaOEt in P4/nmm and P
21
m under identical conditions, with restrained H-atom positions and a 2θ range of 2–60°.
The values marked by a ′ are background-subtracted values. N(param) is the number of structural parameters, including the occupancy parameter.
| P4/nmm |
P
21
m
|
P
21
m with both orientations of Et |
|
|---|---|---|---|
| R wp (%) | 4.320 | 4.146 | 4.149 |
| R wp′ (%) | 16.98 | 16.30 | 16.30 |
| R p (%) | 3.205 | 3.122 | 3.126 |
| R p′ (%) | 18.21 | 17.74 | 17.75 |
| Goodness-of-fit | 2.016 | 1.935 | 1.936 |
| N(param) | 13 | 13 | 13 + 1 (occupancy) |
| Occupancy of the ethyl group | 0.25 (fixed) | 0.5 (fixed) | 0.476 (6):0.024 (6) |