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. 2008 Nov 13;64(Pt 12):o2312. doi: 10.1107/S1600536808036325
Refinement on F2 Hydrogen site location: difmap and geom
Least-squares matrix: full H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.039   w = 1/[σ2(Fo2) + (0.0371P)2] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.083 (Δ/σ)max = 0.001
S = 0.82 Δρmax = 0.34 e Å3
5694 reflections Δρmin = −0.31 e Å3
212 parameters Extinction correction: none
1 restraint Absolute structure: Flack (1983), 2278 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: −0.03 (5)
Secondary atom site location: difference Fourier map