Table 3. Resulting figures of merit from the structure refinements of
in space group Pnma from JANA2006
.
The number of reflections, goodness of fit (GoF), R and R
w parameters are calculated and reported from observed and all (obs/all) reflections. The criterion for observed reflections was I(g) > 3σ(g). The ‘Refl./Param.’ measure refers to the number of observed reflections over the number of refined parameters. R
1 and R
w are based on the square root of reflection intensities. Dynamical refinements were carried out with N
or of 128, g
max of 1.6 Å−1,
of 0.01 Å−1,
of 0.1 Å−1 and RSg
of 0.4
| clinker_0 | clinker_2.5 | |||
|---|---|---|---|---|
| Kinematical | Dynamical | Kinematical | Dynamical | |
| Completeness (%) | 72.9 | 85.3 | ||
| R int | 0.135 | 0.116 | ||
| No. of reflections at 0.7 Å | 415/436 | 1710/2440 | 451/498 | 1489/1996 |
| Refl./Param. | 16.0 | 12.5 | 17.3 | 10.4 |
| GoF | 15.1/14.7 | 2.03/1.77 | 13.6/12.9 | 2.37/2.09 |
| R | 0.205/0.208 | 0.0557/0.0787 | 0.191/0.200 | 0.0550/0.0708 |
| R w | 0.251/0.251 | 0.0562/0.0585 | 0.226/0.226 | 0.0607/0.0623 |