Refinement on F2
|
Secondary atom site location: difference Fourier map |
Least-squares matrix: full |
Hydrogen site location: difference Fourier map |
R[F > 3σ(F)] = 0.036 |
H atoms treated by a mixture of independent and constrained refinement |
wR(F) = 0.075 |
Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
S = 1.23 |
(Δ/σ)max = 0.007 |
3635 reflections |
Δρmax = 0.23 e Å−3
|
244 parameters |
Δρmin = −0.23 e Å−3
|
0 restraints |
Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
32 constraints |
Extinction coefficient: 1400 (500) |
Primary atom site location: structure-invariant direct methods |
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