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. 2022 Feb 3;78(Pt 3):270–274. doi: 10.1107/S2056989022001074
Refinement on F2 Hydrogen site location: mixed
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.047 w = 1/[σ2(Fo2) + (0.084P)2 + 0.1597P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.126 (Δ/σ)max = 0.047
S = 1.06 Δρmax = 0.81 e Å3
6098 reflections Δρmin = −1.56 e Å3
321 parameters Extinction correction: SHELXL2016/6 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
87 restraints Extinction coefficient: 0.0136 (11)