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. 2011 Dec 7;68(Pt 1):o35–o36. doi: 10.1107/S1600536811051269
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)] = 0.023 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.056 w = 1/[σ2(Fo2) + (0.0197P)2] where P = (Fo2 + 2Fc2)/3
S = 1.08 (Δ/σ)max = 0.001
3074 reflections Δρmax = 0.32 e Å3
215 parameters Δρmin = −0.26 e Å3
1 restraint Absolute structure: Flack (1983), 1283 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: 0.004 (7)