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. 2011 Jan 12;67(Pt 2):o349. doi: 10.1107/S1600536810054036
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)] = 0.045 H-atom parameters constrained
wR(F2) = 0.219 w = 1/[σ2(Fo2) + (0.2P)2] where P = (Fo2 + 2Fc2)/3
S = 0.81 (Δ/σ)max < 0.001
4237 reflections Δρmax = 0.24 e Å3
227 parameters Δρmin = −0.18 e Å3
0 restraints Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 constraints Extinction coefficient: 0.013 (4)
Primary atom site location: structure-invariant direct methods