Table 5. Resulting figures of merit (obs/all) from the dynamical refinements of
in JANA2006
.
The criterion for observed (obs) reflections was I(g) > 3σ(g). The ‘Refl./Param.’ measure refers to the number of observed reflections over the number of refined parameters in the least-squares procedure. R and R
w are based on the square root of reflection intensities. N
or of 128, g
max of 1.6 Å−1,
of 0.01 Å−1,
of 0.1 Å−1 were selected in both data sets, but RSg
was set to 0.4 for clinker_0 and 0.5 for clinker_2.5.
| clinker_0 | clinker_2.5 | |
|---|---|---|
| Main reflections | ||
| No. of reflections at 0.7 Å | 1726/2500 | 1848/2466 |
| R | 0.0710/0.0954 | 0.0763/0.0928 |
| R w | 0.0730/0.0757 | 0.0825/0.0841 |
| Satellite reflections | ||
| No. of reflections at 0.7 Å | 2007/4796 | 1228/4531 |
| R | 0.199/0.279 | 0.159/0.312 |
| R w (%) | 0.195/0.208 | 0.178/0.199 |
| All reflections | ||
| No. of reflections at 0.7 Å | 3733/7296 | 3076/6997 |
| Refl./Param. | 29.6 | 23.8 |
| R | 0.123/0.182 | 0.0964/0.169 |
| R w | 0.112/0.120 | 0.0985/0.105 |