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)] = 0.042 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.112 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.08 | w = 1/[σ2(Fo2) + (0.0505P)2 + 0.6557P] where P = (Fo2 + 2Fc2)/3 |
4860 reflections | (Δ/σ)max = 0.001 |
328 parameters | Δρmax = 0.31 e Å−3 |
2 restraints | Δρmin = −0.55 e Å−3 |