Refinement on F2
|
Secondary atom site location: difference Fourier map |
Least-squares matrix: full |
Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.035 |
H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.089 |
w = 1/[σ2(Fo2) + (0.0539P)2 + 0.608P] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 |
(Δ/σ)max < 0.001 |
3786 reflections |
Δρmax = 0.64 e Å−3
|
379 parameters |
Δρmin = −0.26 e Å−3
|
0 restraints |
Absolute structure: Flack (1983), 1403 Friedel pairs |
Primary atom site location: structure-invariant direct methods |
Flack parameter: −0.05 (18) |