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. 2020 Oct 30;76(Pt 11):1794–1798. doi: 10.1107/S205698902001419X
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.048 w = 1/[σ2(Fo2) + (0.0546P)2 + 0.3025P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.134 (Δ/σ)max < 0.001
S = 1.07 Δρmax = 1.01 e Å3
3572 reflections Δρmin = −0.34 e Å3
161 parameters Extinction correction: SHELXL-2014/7 (Sheldrick 2014, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.091 (17)
Primary atom site location: structure-invariant direct methods