Table 4. Refinement of the three structures using reduced datasets.
R values from a refinement using conventional monochromatic data are included at the bottom of the table for comparison.
| Sanidine | Cs2[Pt(CN)4]H2O | ZSM-5 | |
|---|---|---|---|
| No. of reflections | 1900 | 3093 | 9492 |
| No. of unique reflections | 675 | 1047 | 2615 |
| Resolution range () | 0.7452.234 | 0.9162.344 | 0.9072.653 |
| R int † | 0.053 | 0.097 | 0.075 |
| R sigma ‡ | 0.031 | 0.049 | 0.040 |
| Completeness (%)§ | 80 | 84 | 80 |
| No. of parameters | 64 | 65 | 216 |
| R1¶ [F obs > 4(F obs)] | 0.069 | 0.037 | 0.068 |
| R1¶ (all) | 0.074 | 0.037 | 0.157 |
| With monochromatic data: | |||
| R int † | 0.029 | 0.053 | 0.049 |
| R1¶ [F obs > 4(F obs)] | 0.024 | 0.020 | 0.053 |
| R1¶ (all) | 0.026 | 0.020 | 0.057 |
R
int = |
(mean)|/
.
R
sigma = [(
)]/
.
Calculated for the resolution range 15.
R1 = ||
| |
||/|
|.