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. 2008 Dec 13;65(Pt 1):o96. doi: 10.1107/S1600536808040373
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)] = 0.054 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.165 w = 1/[σ2(Fo2) + (0.0916P)2 + 0.2186P] where P = (Fo2 + 2Fc2)/3
S = 1.03 (Δ/σ)max = 0.001
3026 reflections Δρmax = 0.22 e Å3
151 parameters Δρmin = −0.16 e Å3
2 restraints Absolute structure: Flack (1983), 1267 Friedel pairs
0 constraints Flack parameter: −0.01 (14)
Primary atom site location: structure-invariant direct methods