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)] = 0.044 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.102 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0409P)2 + 0.4898P] where P = (Fo2 + 2Fc2)/3 |
2855 reflections | (Δ/σ)max < 0.001 |
239 parameters | Δρmax = 0.22 e Å−3 |
0 restraints | Δρmin = −0.33 e Å−3 |