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. 2012 Apr 13;68(Pt 5):o1343. doi: 10.1107/S1600536812014511
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)] = 0.047 H-atom parameters constrained
wR(F2) = 0.119 w = 1/[σ2(Fo2) + (0.0462P)2] where P = (Fo2 + 2Fc2)/3
S = 1.00 (Δ/σ)max < 0.001
1940 reflections Δρmax = 0.17 e Å3
148 parameters Δρmin = −0.18 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: 0.086 (5)