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. 2009 Jan 17;65(Pt 2):o325. doi: 10.1107/S160053680900124X
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.109 H-atom parameters constrained
wR(F2) = 0.281 w = 1/[σ2(Fo2) + (0.1951P)2] where P = (Fo2 + 2Fc2)/3
S = 0.82 (Δ/σ)max = 0.019
2592 reflections Δρmax = 1.67 e Å3
227 parameters Δρmin = −1.39 e Å3
6 restraints Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.022 (2)