Table 1. Room-temperature neutron and X-ray data-collection statistics.
X-ray | Neutron | |
---|---|---|
Unit-cell parameters (Å, °) | a = 114.93, b = 54.69, c = 45.22, α = 90, β = 101.46, γ = 90 | |
Space group | C2 | |
Wavelength(s) (Å) | 1.54 | 2–4.16 |
No. of unique reflections | 12092 (1155) | 7995 (765) |
Resolution range (Å) | 28.16–2.30 (2.38–2.30) | 14.95–2.50 (2.59–2.50) |
Multiplicity | 4.30 (3.70) | 5.67 (4.68) |
〈I/σ(I)〉 | 8.6 (1.7) | 13.0 (3.70) |
CC1/2 | 0.993 (0.480) | 0.961 (0.551) |
R p.i.m. | 0.069 (0.544) | 0.078 (0.156) |
Data completeness (%) | 98.20 (96.60) | 83.93 (83.33) |