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. 2021 Feb 12;77(Pt 3):242–246. doi: 10.1107/S2056989021001353
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.036 All H-atom parameters refined
wR(F2) = 0.095 w = 1/[σ2(Fo2) + (0.0475P)2 + 0.3981P] where P = (Fo2 + 2Fc2)/3
S = 1.05 (Δ/σ)max < 0.001
3372 reflections Δρmax = 0.23 e Å3
303 parameters Δρmin = −0.19 e Å3
0 restraints Extinction correction: SHELXL 2016/6 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods Extinction coefficient: 0.0049 (4)