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. 2020 Oct 30;76(Pt 11):1779–1793. doi: 10.1107/S2056989020014097
Refinement on F2 H atoms treated by a mixture of independent and constrained refinement
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0593P)2 + 0.1911P] where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.036 (Δ/σ)max < 0.001
wR(F2) = 0.100 Δρmax = 0.24 e Å3
S = 1.02 Δρmin = −0.14 e Å3
3343 reflections Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
256 parameters Extinction coefficient: 0.0111 (16)
25 restraints Absolute structure: Flack x determined using 1089 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Primary atom site location: difference Fourier map Absolute structure parameter: 0.2 (3)
Hydrogen site location: mixed