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. 2017 Jan 1;73(Pt 1):31–34. doi: 10.1107/S2056989016019563
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.025 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.068 w = 1/[σ2(Fo2) + (0.0357P)2 + 0.4526P] where P = (Fo2 + 2Fc2)/3
S = 1.02 (Δ/σ)max = 0.003
7519 reflections Δρmax = 0.60 e Å3
221 parameters Δρmin = −0.44 e Å3
6 restraints Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.0025 (3)