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. 2009 Jan 28;65(Pt 2):o405. doi: 10.1107/S1600536809003110
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) = 0.104 w = 1/[σ2(Fo2) + (0.0396P)2 + 0.2307P] where P = (Fo2 + 2Fc2)/3
S = 1.07 (Δ/σ)max < 0.001
2097 reflections Δρmax = 0.17 e Å3
113 parameters Δρmin = −0.15 e Å3
0 restraints Extinction correction: SHELXL97 (Sheldrick, 2008)
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.063 (6)