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. 2012 Feb 10;68(Pt 3):o657–o658. doi: 10.1107/S1600536812005107
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)] = 0.039 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.100 w = 1/[σ2(Fo2) + (0.0544P)2 + 0.5109P] where P = (Fo2 + 2Fc2)/3
S = 1.03 (Δ/σ)max = 0.001
4840 reflections Δρmax = 0.25 e Å3
312 parameters Δρmin = −0.18 e Å3
3 restraints Absolute structure: Flack (1983), with 1811 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: 0.06 (7)