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. 2012 Mar 14;68(Pt 4):o1063. doi: 10.1107/S1600536812010495
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)] = 0.043 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.100 w = 1/[σ2(Fo2) + (0.0374P)2 + 0.1217P] where P = (Fo2 + 2Fc2)/3
S = 1.03 (Δ/σ)max = 0.001
5570 reflections Δρmax = 0.15 e Å3
319 parameters Δρmin = −0.21 e Å3
2 restraints Absolute structure: Flack (1983), 2721 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: −0.04 (5)