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. 2018 Aug 24;74(Pt 9):1344–1357. doi: 10.1107/S2056989018011544
Refinement on F2 Hydrogen site location: difference Fourier map
Least-squares matrix: full H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.041 Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
wR(F) = 0.088 (Δ/σ)max = 0.033
S = 1.16 Δρmax = 0.11 e Å3
2301 reflections Δρmin = −0.10 e Å3
212 parameters Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraints Extinction coefficient: 3100 (400)
37 constraints Absolute structure: 955 of Friedel pairs used in the refinement
Primary atom site location: structure-invariant direct methods Absolute structure parameter: 0.5
Secondary atom site location: difference Fourier map