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. 2020 May 5;76(Pt 6):790–793. doi: 10.1107/S2056989020005903
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.021 w = 1/[σ2(Fo2) + (0.0232P)2 + 0.1399P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.054 (Δ/σ)max = 0.002
S = 1.08 Δρmax = 0.68 e Å3
4238 reflections Δρmin = −0.52 e Å3
111 parameters Extinction correction: SHELXL-2017/1 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.018 (2)