Refinement on F2
|
Secondary atom site location: difference Fourier map |
Least-squares matrix: full |
Hydrogen site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.027 |
H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.070 |
w = 1/[σ2(Fo2) + (0.0401P)2 + 0.303P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 |
(Δ/σ)max < 0.001 |
3296 reflections |
Δρmax = 0.13 e Å−3
|
234 parameters |
Δρmin = −0.14 e Å−3
|
0 restraints |
Absolute structure: Flack parameter determined using 1383 quotients
[(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013) |
Primary atom site location: structure-invariant direct methods |
Absolute structure parameter: 0.03 (3) |