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. 2011 Feb 19;67(Pt 3):o669. doi: 10.1107/S1600536811005654
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)] = 0.040 H-atom parameters constrained
wR(F2) = 0.113 w = 1/[σ2(Fo2) + (0.0578P)2 + 0.1462P] where P = (Fo2 + 2Fc2)/3
S = 1.03 (Δ/σ)max = 0.001
6349 reflections Δρmax = 0.45 e Å3
201 parameters Δρmin = −0.28 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: 0.023 (5)