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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: inferred from neighbouring sites
R[F > 3σ(F)] = 0.062 H-atom parameters constrained
wR(F) = 0.118 Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
S = 1.64 (Δ/σ)max = 0.016
5013 reflections Δρmax = 0.76 e Å3
444 parameters Δρmin = −0.63 e Å3
0 restraints Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
56 constraints Extinction coefficient: 2400 (800)
Primary atom site location: structure-invariant direct methods