Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.053 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.131 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0547P)2 + 0.155P] where P = (Fo2 + 2Fc2)/3 |
3609 reflections | (Δ/σ)max < 0.001 |
438 parameters | Δρmax = 0.27 e Å−3 |
1 restraint | Δρmin = −0.17 e Å−3 |