Table 4. Data-collection and processing statistics (monoclinic crystal form).
Values in parentheses are for the highest resolution shell.
| Compound | S2 |
|---|---|
| Source | † |
| Wavelength | 1.54178 |
| Detector | Rigaku R-AXIS IV++ |
| Crystal-to-detector distance (mm) | 200 |
| Rotation range/image (°) | 0.5 |
| Total rotation range (°) | 180 |
| Exposure time per image (min) | 5 |
| Space group | P21 |
| Unit-cell parameters (Å, °) | a = 59.6, b = 74.6, c = 81.9, β = 98.3 |
| Mosaicity range (°) | 0.4–0.5 |
| Resolution range (Å) | 50–2.4 (2.49–2.40) |
| Total No. of measured reflections | 103828 (≥9905) |
| Unique reflections | 26953 (2567) |
| Multiplicity | 3.9 (3.9) |
| Completeness (%) | 97.0 (93.8) |
| Rmerge (%) | 2.8 (10.0) |
| Mean I/σ(I) | 43.0 (14.6) |
| Overall B from Wilson plot (Å2) | 49 |
†
Rigaku FR-E running at 45 kV and 45 mA and equipped with Rigaku VariMaxHR confocal optics.
‡
If any reflections are measured more than four times then one cannot extract from HKL-2000 output the total number of measured reflections in a shell but merely a lower limit, hence the use of the ≥ sign.
§
R
merge = 
, where I
i(hkl) is the ith observation of reflection hkl and 〈I(hkl)〉 is the weighted average intensity for all observations i of reflection hkl.