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. 2012 May 19;68(Pt 6):o1781. doi: 10.1107/S1600536812017795
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.051 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.151 w = 1/[σ2(Fo2) + (0.0788P)2] where P = (Fo2 + 2Fc2)/3
S = 0.96 (Δ/σ)max = 0.001
6399 reflections Δρmax = 0.20 e Å3
556 parameters Δρmin = −0.23 e Å3
5 restraints Absolute structure: Flack, H. D. (1983). Acta Cryst. A39, 876–881.
Primary atom site location: structure-invariant direct methods Flack parameter: −3.4 (17)