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. 2009 Jun 10;65(Pt 7):o1543–o1544. doi: 10.1107/S1600536809021436
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.037 w = 1/[σ2(Fo2) + (0.0771P)2] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.098 (Δ/σ)max < 0.001
S = 1.06 Δρmax = 0.36 e Å3
6334 reflections Δρmin = −0.22 e Å3
451 parameters Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.00043 (12)
Primary atom site location: structure-invariant direct methods Absolute structure: Flack (1983), 2633 Friedel pairs
Secondary atom site location: difference Fourier map Flack parameter: 0.04 (10)