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. 2020 Oct 30;76(Pt 11):1779–1793. doi: 10.1107/S2056989020014097
Refinement on F2 Hydrogen site location: mixed
Least-squares matrix: full H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.040 w = 1/[σ2(Fo2) + (0.0457P)2 + 0.4848P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.111 (Δ/σ)max = 0.001
S = 1.03 Δρmax = 0.17 e Å3
3934 reflections Δρmin = −0.15 e Å3
242 parameters Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.0175 (15)
Primary atom site location: difference Fourier map