Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Diffraction source | NE-3A, PF-AR |
| Wavelength () | 1.000 |
| Temperature (K) | 100 |
| Detector | ADSC Quantum 270 CCD |
| Crystal-to-detector distance (mm) | 331.2 |
| Rotation range per image () | 1.0 |
| Total rotation range () | 180 |
| Exposure time per image (s) | 2.0 |
| Space group | P3121 |
| Unit-cell parameters (, ) | a = b = 104.68, c = 97.29, = = 90, = 120 |
| Mosaicity () | 1.07 |
| Resolution range () | 52.342.55 (2.692.55) |
| Total No. of reflections | 209960 (26315) |
| No. of unique reflections | 20450 (2934) |
| Completeness (%) | 100.0 (100.0) |
| Multiplicity | 10.3 (9.0) |
| I/(I) | 15.0 (5.5) |
| R merge † (%) | 11.1 (36.1) |
| R meas ‡ (%) | 12.2 (40.5) |
| Overall B factor from Wilson plot (2) | 44.5 |
†
R
merge = 
, where Ii(hkl) is the intensity of the ith measurement of reflection hkl and I(hkl) is the average intensity of multiple observations.
‡
R
meas = 
, where N(hkl) is the data multiplicity.