Table 2. Crystallographic data of calcined silicalite-1 and details of structure refinement using the RED data.
| Chemical formula | Si24O48 |
| Formula weight | 1442.16 |
| Temperature (K) | 298 |
| Wavelength () | 0.0251 |
| Crystal system | Monoclinic |
| Space group | P21/n |
| Unit cell (, ) | a = 20.02, b = 20.25, c = 13.35, = 90.13, = 90.74, = 90.03 |
| Volume (3) | 5411 |
| Z | 4 |
| Density (calculated) (Mg m3) | 1.769 |
| F(000) | 940 |
| Crystal size (m)† | 0.8 0.4 0.2 |
| Crystal colour | Colourless |
| Tilt range () | 65.3 to 64.2 |
| Tilt step () | 0.10 |
| No. of frames | 1472 |
| Resolution () | 1.05 |
| Completeness | 0.968 |
| Reflections collected | 13221 |
| Unique reflections | 4870 |
| Unique reflections [I > 2(I)]‡ | 1833 |
| Refined parameters | 290 |
| R int(I) | 0.338 |
| Final R(I) indices [I > 2(I)]‡ | R 1 = 0.318, wR 2 = 0.571 |
| R(I) indices (all data) | R 1 = 0.408, wR 2 = 0.633 |
†
The crystal size was estimated from the TEM images taken at different goniometer tilt angles.
‡
(I) was calculated as the square root of the intensity I.