Table 1. Data-collection statistics.
Values in parentheses are for the outer shell.
| Space group | P3121 |
| Unit-cell parameters | |
| a (Å) | 75.46 |
| b (Å) | 75.46 |
| c (Å) | 94.23 |
| Wavelength (Å) | 1.5418 |
| Unique reflections | 15843 (2151) |
| Resolution range (Å) | 53.70–2.21 (2.33–2.21) |
| Completeness (%) | 99.2 (94.2) |
| Multiplicity | 7.3 (7.0) |
| Mean I/σ(I) | 23.8 (5.9) |
| R merge (%)† | 0.067 (0.322) |
| Average mosaicity (°) | 0.62 |
R
merge =
, where I
i(hkl) is the ith measurement of the intensity of reflection hkl and 〈I(hkl)〉 is the mean intensity of reflection hkl.