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. 2020 Apr 30;76(Pt 5):747–751. doi: 10.1107/S2056989020005770
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)] = 0.065 Hydrogen site location: mixed
wR(F2) = 0.143 H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.0001P)2 + 29.7569P] where P = (Fo2 + 2Fc2)/3
28700 reflections (Δ/σ)max = 0.001
1153 parameters Δρmax = 2.44 e Å3
1810 restraints Δρmin = −2.18 e Å3