Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Diffraction source | Beamline 17U, SSRF |
| Wavelength () | 0.918 |
| Temperature (K) | 100 |
| Detector | ADSC Q315r |
| Crystal-to-detector distance (mm) | 250 |
| Rotation range per image () | 0.5 |
| Total rotation range () | 180 |
| Exposure time per image (s) | 0.4 |
| Space group | C2221 |
| Unit-cell parameters (, ) | a = 85.9, b = 137.5, c = 423.1, = = = 90 |
| Mosaicity () | 0.46 |
| Resolution range () | 50.002.50 (2.542.50) |
| Total No. of reflections | 459383 |
| No. of unique reflections | 89338 |
| Completeness (%) | 99.7 (99.7) |
| Multiplicity | 5.1 (5.4) |
| I/(I) | 14.7 (4.1) |
| R merge † (%) | 11.4 (42.9) |
†
R
merge = 
, where Ii(hkl) is the intensity of the ith observation of reflection hkl and I(hkl) is the average intensity.