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. 2014 Feb 19;70(Pt 3):o318–o319. doi: 10.1107/S1600536814003146
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.042 w = 1/[σ2(Fo2) + (0.0682P)2 + 0.1101P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.122 (Δ/σ)max < 0.001
S = 1.04 Δρmax = 0.25 e Å3
2953 reflections Δρmin = −0.25 e Å3
229 parameters Extinction correction: SHELXL2012 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.0087 (12)
Primary atom site location: structure-invariant direct methods