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. 2010 Apr 10;66(Pt 5):o1034. doi: 10.1107/S1600536810012171
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)] = 0.032 H-atom parameters constrained
wR(F2) = 0.085 w = 1/[σ2(Fo2) + (0.0321P)2 + 2.5078P] where P = (Fo2 + 2Fc2)/3
S = 1.05 (Δ/σ)max < 0.001
662 reflections Δρmax = 0.42 e Å3
54 parameters Δρmin = −0.38 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: 0.0097 (9)