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. 2022 Jun 10;78(Pt 7):716–721. doi: 10.1107/S2056989022005953
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.035 w = 1/[σ2(Fo2) + (0.0249P)2 + 3.8317P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.085 (Δ/σ)max < 0.001
S = 1.07 Δρmax = 0.80 e Å3
3668 reflections Δρmin = −0.81 e Å3
227 parameters Extinction correction: SHELXL-2018/1 (Sheldrick 2015a), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.00071 (11)