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. 2011 Apr 13;67(Pt 5):o1094. doi: 10.1107/S1600536811012323
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)] = 0.038 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.105 w = 1/[σ2(Fo2) + (0.0466P)2 + 0.9069P] where P = (Fo2 + 2Fc2)/3
S = 1.06 (Δ/σ)max = 0.003
2942 reflections Δρmax = 0.20 e Å3
263 parameters Δρmin = −0.23 e Å3
0 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: 0.0044 (6)