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. 2012 May 5;68(Pt 6):o1626. doi: 10.1107/S1600536812019423
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)] = 0.035 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.089 w = 1/[σ2(Fo2) + (0.0539P)2 + 0.608P] where P = (Fo2 + 2Fc2)/3
S = 1.08 (Δ/σ)max < 0.001
3786 reflections Δρmax = 0.64 e Å3
379 parameters Δρmin = −0.26 e Å3
0 restraints Absolute structure: Flack (1983), 1403 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: −0.05 (18)