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. 2012 Feb 10;68(Pt 3):m287. doi: 10.1107/S1600536812002462
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)] = 0.018 H-atom parameters constrained
wR(F2) = 0.041 w = 1/[σ2(Fo2) + (0.0066P)2 + 3.5019P] where P = (Fo2 + 2Fc2)/3
S = 1.19 (Δ/σ)max = 0.002
4963 reflections Δρmax = 0.69 e Å3
344 parameters Δρmin = −0.84 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: 0.00244 (6)