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. 2025 May 2;81(Pt 6):469–472. doi: 10.1107/S2056989025003755
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.038 w = 1/[σ2(Fo2) + (0.0447P)2 + 0.6483P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.099 (Δ/σ)max < 0.001
S = 1.06 Δρmax = 0.35 e Å3
3781 reflections Δρmin = −0.29 e Å3
254 parameters Extinction correction: SHELXL2019/3 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.0023 (2)
Primary atom site location: dual