Table 1. Data-collection statistics.
Values in parentheses are for the last shell.
| Form I | Form II | |
|---|---|---|
| Wavelength (Å) | 0.97928 | 1.00 |
| Space group | I212121 | P21 |
| Unit-cell parameters (Å, °) | a = 101.6, b = 213.3, c = 231.7 | a = 119.4, b = 98.0, c = 129.6, β = 90.002 |
| Resolution (Å) | 50–3.20 (3.26–3.20) | 50–2.30 (2.33–2.30) |
| Measured reflections | 333405 (10435) | 436815 (13035) |
| Unique reflections | 41584 (2046) | 123831 (5214) |
| Redundancy | 8.0 (5.1) | 3.7 (2.5) |
| Completeness (%) | 99.5 (99.3) | 92.2 (78.5) |
| 〈I/σ(I)〉 | 11.5 (2.2) | 12.2 (2.0) |
| Rmerge† | 0.126 (0.398) | 0.083 (0.248) |
†
R
merge = 
, where I
i(hkl) is the observed intensity and 〈I(hkl)〉 is the average intensity over symmetry-equivalent measurements.