Refinement on F2
|
Hydrogen site location: difference Fourier map |
Least-squares matrix: full |
H atoms treated by a mixture of independent and constrained refinement |
R[F > 3σ(F)] = 0.041 |
Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
wR(F) = 0.088 |
(Δ/σ)max = 0.033 |
S = 1.16 |
Δρmax = 0.11 e Å−3
|
2301 reflections |
Δρmin = −0.10 e Å−3
|
212 parameters |
Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints |
Extinction coefficient: 3100 (400) |
37 constraints |
Absolute structure: 955 of Friedel pairs used in the refinement |
Primary atom site location: structure-invariant direct methods |
Absolute structure parameter: 0.5 |
Secondary atom site location: difference Fourier map |
|