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. 2009 Oct 28;65(Pt 11):o2904–o2905. doi: 10.1107/S1600536809043827
Refinement on F2 H-atom parameters constrained
Least-squares matrix: full Method = Modified Sheldrick w = 1/[σ2(F2) + ( 0.01P)2 + 0.86P], where P = [max(Fo2,0) + 2Fc2]/3
R[F2 > 2σ(F2)] = 0.025 (Δ/σ)max = 0.001
wR(F2) = 0.052 Δρmax = 0.37 e Å3
S = 1.00 Δρmin = −0.52 e Å3
2658 reflections Extinction correction: Larson (1970), Equation 22
138 parameters Extinction coefficient: 75 (8)
0 restraints Absolute structure: Flack (1983), 1102 Friedel-pairs
Primary atom site location: structure-invariant direct methods Flack parameter: 0.002 (10)
Hydrogen site location: inferred from neighbouring sites