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. 2022 Mar 31;78(Pt 4):449–452. doi: 10.1107/S2056989022002973
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.049 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.127 w = 1/[σ2(Fo2) + (0.0686P)2 + 0.3253P] where P = (Fo2 + 2Fc2)/3
S = 1.05 (Δ/σ)max = 0.001
2907 reflections Δρmax = 0.39 e Å3
178 parameters Δρmin = −0.29 e Å3
0 restraints Extinction correction: SHELXL
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.259 (14)
Secondary atom site location: difference Fourier map