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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) + (0.0587P)2 + 0.1566P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.119 (Δ/σ)max < 0.001
S = 1.07 Δρmax = 0.24 e Å3
4279 reflections Δρmin = −0.27 e Å3
317 parameters Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
85 restraints Extinction coefficient: 0.021 (3)
Primary atom site location: difference Fourier map