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. 2010 Jan 9;66(Pt 2):o312–o313. doi: 10.1107/S1600536810000061
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)] = 0.042 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.108 w = 1/[σ2(Fo2) + (0.0502P)2 + 0.8977P] where P = (Fo2 + 2Fc2)/3
S = 1.05 (Δ/σ)max = 0.001
4354 reflections Δρmax = 0.79 e Å3
254 parameters Δρmin = −0.62 e Å3
0 restraints Absolute structure: Flack (1983), 1830 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: 0.04 (8)