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. 2013 Jan 9;69(Pt 2):o208–o209. doi: 10.1107/S1600536812052038
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.037 w = 1/[σ2(Fo2) + (0.0414P)2 + 1.2872P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.096 (Δ/σ)max < 0.001
S = 1.08 Δρmax = 0.20 e Å3
4868 reflections Δρmin = −0.21 e Å3
382 parameters Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
2 restraints Extinction coefficient: 0.00222 (11)
Primary atom site location: structure-invariant direct methods Absolute structure: Flack (1983), 2389 Friedel pairs
Secondary atom site location: difference Fourier map Flack parameter: 0.05 (19)