Refinement on F2
|
Secondary atom site location: difference Fourier map |
Least-squares matrix: full |
Hydrogen site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.023 |
H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.059 |
w = 1/[σ2(Fo2) + (0.039P)2 + 0.0108P] where P = (Fo2 + 2Fc2)/3 |
S = 1.09 |
(Δ/σ)max = 0.001 |
2668 reflections |
Δρmax = 0.25 e Å−3
|
178 parameters |
Δρmin = −0.45 e Å−3
|
3 restraints |
Absolute structure: Flack x determined using 1289 quotients
[(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013) |
Primary atom site location: structure-invariant direct methods |
Absolute structure parameter: 0.03 (3) |