Refinement on F2
|
Secondary atom site location: difference Fourier map |
Least-squares matrix: full |
Hydrogen site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.046 |
H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.095 |
Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
S = 1.33 |
(Δ/σ)max = 0.005 |
3339 reflections |
Δρmax = 0.36 e Å−3
|
268 parameters |
Δρmin = −0.24 e Å−3
|
2 restraints |
Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
98 constraints |
Extinction coefficient: 2200 (700) |
Primary atom site location: structure-invariant direct methods |
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