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)] = 0.038 |
H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.096 |
w = 1/[σ2(Fo2) + (0.0524P)2 + 0.416P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 |
(Δ/σ)max = 0.007 |
6796 reflections |
Δρmax = 0.41 e Å−3
|
452 parameters |
Δρmin = −0.48 e Å−3
|
2 restraints |
Absolute structure: Flack (1983), 2985 Friedel pairs |
0 constraints |
Flack parameter: −0.02 (2) |
Primary atom site location: structure-invariant direct methods |
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