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. 2023 Sep 8;79(Pt 10):872–876. doi: 10.1107/S2056989023007065
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.020 w = 1/[σ2(Fo2) + (0.039P)2 + 0.9618P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.058 (Δ/σ)max < 0.001
S = 1.07 Δρmax = 0.64 e Å3
395 reflections Δρmin = −0.34 e Å3
30 parameters Extinction correction: SHELXL2016 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.0016 (3)
Primary atom site location: dual