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. 2022 May 13;78(Pt 6):563–567. doi: 10.1107/S2056989022004789
Refinement on F2 Primary atom site location: dual
Least-squares matrix: full Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.037 Hydrogen site location: mixed
wR(F2) = 0.098 H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.0449P)2 + 0.7261P] where P = (Fo2 + 2Fc2)/3
3894 reflections (Δ/σ)max < 0.001
281 parameters Δρmax = 0.26 e Å3
2 restraints Δρmin = −0.15 e Å3