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. 2011 Apr 29;67(Pt 5):o1257. doi: 10.1107/S1600536811012980
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)] = 0.034 H-atom parameters constrained
wR(F2) = 0.094 w = 1/[σ2(Fo2) + (0.0477P)2 + 0.0347P] where P = (Fo2 + 2Fc2)/3
S = 1.02 (Δ/σ)max < 0.001
1595 reflections Δρmax = 0.09 e Å3
183 parameters Δρmin = −0.08 e Å3
1 restraint Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 constraints Extinction coefficient: 0.063 (8)
Primary atom site location: structure-invariant direct methods Absolute structure: 223 Friedel pairs merged