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. 2014 Aug 1;70(Pt 9):o928–o929. doi: 10.1107/S1600536814016511
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.038 w = 1/[σ2(Fo2) + (0.0605P)2 + 0.0861P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.102 (Δ/σ)max = 0.001
S = 1.10 Δρmax = 0.21 e Å3
2010 reflections Δρmin = −0.20 e Å3
165 parameters Extinction correction: SHELXL, FC*=KFC[1+0.001XFC2Λ3/SIN(2Θ)]-1/4
0 restraints Extinction coefficient: 0.0158 (16)
Primary atom site location: structure-invariant direct methods Absolute structure: Flack (1983), 805 Friedel pairs
Secondary atom site location: difference Fourier map Absolute structure parameter: 0.02 (2)