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. 2008 Jan 11;64(Pt 2):o432. doi: 10.1107/S1600536807068158
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.030   w = 1/[σ2(Fo2) + (0.0575P)2 + 0.0148P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.087 (Δ/σ)max < 0.001
S = 1.13 Δρmax = 0.25 e Å3
2210 reflections Δρmin = −0.30 e Å3
127 parameters Extinction correction: none
1 restraint Absolute structure: Flack (1983), 979 Friedel pairs
Primary atom site location: structure-invariant direct methods Flack parameter: −0.01 (6)
Secondary atom site location: difference Fourier map