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. 2008 Oct 9;64(Pt 11):m1377–m1378. doi: 10.1107/S1600536808031887
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.050 w = 1/[σ2(Fo2) + (0.0885P)2] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.145 (Δ/σ)max = 0.001
S = 1.02 Δρmax = 0.48 e Å3
7407 reflections Δρmin = −0.37 e Å3
463 parameters Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
13 restraints Extinction coefficient: 0.0014 (5)
Primary atom site location: structure-invariant direct methods Absolute structure: Flack (1983), 3248 Friedel pairs
Secondary atom site location: difference Fourier map Flack parameter: 0.03 (2)