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. 2008 Sep 20;64(Pt 10):o1969. doi: 10.1107/S1600536808029425
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)] = 0.046 H-atom parameters constrained
wR(F2) = 0.141 w = 1/[σ2(Fo2) + (0.1P)2 + 0.161P] where P = (Fo2 + 2Fc2)/3
S = 0.89 (Δ/σ)max < 0.001
2692 reflections Δρmax = 0.29 e Å3
201 parameters Δρmin = −0.22 e Å3
0 restraints Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.038 (4)