Refinement on F2 | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.052 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.149 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0879P)2] where P = (Fo2 + 2Fc2)/3 |
3666 reflections | (Δ/σ)max < 0.001 |
197 parameters | Δρmax = 0.52 e Å−3 |
2 restraints | Δρmin = −0.45 e Å−3 |
Primary atom site location: structure-invariant direct methods |