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. 2010 Jan 13;66(Pt 2):o350. doi: 10.1107/S1600536810000796
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-atom parameters constrained
wR(F2) = 0.104 w = 1/[σ2(Fo2) + (0.0678P)2 + 0.7978P] where P = (Fo2 + 2Fc2)/3
S = 1.06 (Δ/σ)max = 0.001
1322 reflections Δρmax = 0.42 e Å3
145 parameters Δρmin = −0.35 e Å3
1 restraint Absolute structure: Flack (1983), 242 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: −0.57 (13)