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. 2021 Sep 14;77(Pt 10):1014–1018. doi: 10.1107/S2056989021009270
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.028 w = 1/[σ2(Fo2) + (0.0239P)2 + 18.7547P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.065 (Δ/σ)max = 0.002
S = 1.06 Δρmax = 1.43 e Å3
9046 reflections Δρmin = −1.83 e Å3
427 parameters Extinction correction: SHELXL-2014/7 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
45 restraints Extinction coefficient: 0.000167 (12)
Primary atom site location: dual