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. 2012 Jun 30;68(Pt 7):o2250–o2251. doi: 10.1107/S160053681202867X
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)] = 0.038 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.096 w = 1/[σ2(Fo2) + (0.0524P)2 + 0.416P] where P = (Fo2 + 2Fc2)/3
S = 1.04 (Δ/σ)max = 0.007
6796 reflections Δρmax = 0.41 e Å3
452 parameters Δρmin = −0.48 e Å3
2 restraints Absolute structure: Flack (1983), 2985 Friedel pairs
0 constraints Flack parameter: −0.02 (2)
Primary atom site location: structure-invariant direct methods