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. 2022 Jun 10;78(Pt 7):709–715. doi: 10.1107/S2056989022006004
Refinement on F2 Secondary atom site location: structure-invariant direct methods
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.045 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.125 w = 1/[σ2(Fo2) + (0.0613P)2 + 0.1503P] where P = (Fo2 + 2Fc2)/3
S = 1.06 (Δ/σ)max < 0.001
3139 reflections Δρmax = 0.2 e Å3
230 parameters Δρmin = −0.16 e Å3
4 restraints Extinction correction: SHELXL2018/3 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 constraints Extinction coefficient: 0.032 (4)
Primary atom site location: structure-invariant direct methods