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. 2018 Aug 24;74(Pt 9):1344–1357. doi: 10.1107/S2056989018011544
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.046 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.095 Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
S = 1.33 (Δ/σ)max = 0.005
3339 reflections Δρmax = 0.36 e Å3
268 parameters Δρmin = −0.24 e Å3
2 restraints Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
98 constraints Extinction coefficient: 2200 (700)
Primary atom site location: structure-invariant direct methods