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. 2010 Nov 13;66(Pt 12):o3181. doi: 10.1107/S1600536810045988
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)] = 0.031 H-atom parameters constrained
wR(F2) = 0.085 w = 1/[σ2(Fo2) + (0.0494P)2 + 0.1346P] where P = (Fo2 + 2Fc2)/3
S = 1.05 (Δ/σ)max = 0.001
2351 reflections Δρmax = 0.13 e Å3
173 parameters Δρmin = −0.14 e Å3
0 restraints Absolute structure: Flack (1983), 958 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: 0.09 (9)