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)] = 0.040 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.105 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0477P)2 + 0.3946P] where P = (Fo2 + 2Fc2)/3 |
4061 reflections | (Δ/σ)max < 0.001 |
273 parameters | Δρmax = 0.53 e Å−3 |
0 restraints | Δρmin = −0.30 e Å−3 |