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. 2011 Apr 7;67(Pt 5):o1045. doi: 10.1107/S1600536811008245
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)] = 0.039 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.108 w = 1/[σ2(Fo2) + (0.0579P)2 + 0.2054P] where P = (Fo2 + 2Fc2)/3
S = 1.05 (Δ/σ)max = 0.001
3451 reflections Δρmax = 0.47 e Å3
148 parameters Δρmin = −0.23 e Å3
0 restraints Absolute structure: Flack & Bernardinelli (2000), 1447 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: 0.00 (11)