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. 2014 Apr 26;70(Pt 5):o607. doi: 10.1107/S1600536814008733
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.037 H-atom parameters constrained
wR(F2) = 0.098 w = 1/[σ2(Fo2) + (0.0668P)2 + 0.2013P] where P = (Fo2 + 2Fc2)/3
S = 1.12 (Δ/σ)max = 0.001
862 reflections Δρmax = 0.67 e Å3
71 parameters Δρmin = −0.68 e Å3
0 restraints Extinction correction: SHELXL2013 (Sheldrick, 2008a), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.0021 (4)