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. 2024 Jun 18;80(Pt 7):742–745. doi: 10.1107/S2056989024005656
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.035 w = 1/[σ2(Fo2) + (0.0179P)2 + 6.5423P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.071 (Δ/σ)max = 0.001
S = 1.08 Δρmax = 2.00 e Å3
4849 reflections Δρmin = −1.80 e Å3
273 parameters Extinction correction: SHELXL2017/1 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.00017 (5)