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. 2018 Nov 22;74(Pt 12):1872–1877. doi: 10.1107/S2056989018016316
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.051 w = 1/[σ2(Fo2) + (0.0347P)2 + 0.7348P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.122 (Δ/σ)max < 0.001
S = 1.10 Δρmax = 0.21 e Å3
2589 reflections Δρmin = −0.20 e Å3
195 parameters Extinction correction: SHELXL-2016/4 (Sheldrick 2016), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.0035 (12)
Primary atom site location: dual