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. 2019 Sep 20;75(Pt 10):1494–1506. doi: 10.1107/S2056989019012702
Refinement on F2 Hydrogen site location: mixed
Least-squares matrix: full H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.048 w = 1/[σ2(Fo2) + (0.0416P)2 + 1.5726P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.119 (Δ/σ)max = 0.001
S = 1.03 Δρmax = 0.19 e Å3
3593 reflections Δρmin = −0.16 e Å3
215 parameters Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.0074 (6)
Primary atom site location: difference Fourier map