Refinement on F2 | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.045 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.144 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.10 | w = 1/[σ2(Fo2) + (0.0659P)2 + 0.8975P] where P = (Fo2 + 2Fc2)/3 |
3433 reflections | (Δ/σ)max < 0.001 |
202 parameters | Δρmax = 0.47 e Å−3 |
0 restraints | Δρmin = −0.92 e Å−3 |
Primary atom site location: structure-invariant direct methods |