Refinement on F2
|
Primary atom site location: difference Fourier map |
Least-squares matrix: full |
Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.039 |
H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.081 |
w = 1/[σ2(Fo2) + (0.0402P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.97 |
(Δ/σ)max < 0.001 |
2895 reflections |
Δρmax = 0.14 e Å−3
|
263 parameters |
Δρmin = −0.17 e Å−3
|
4 restraints |
Absolute structure: Flack x determined using 493 quotients
[(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013) |