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. 2025 May 23;81(Pt 6):549–553. doi: 10.1107/S2056989025004463
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.034 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.101 w = 1/[σ2(Fo2) + (0.0563P)2 + 0.2241P] where P = (Fo2 + 2Fc2)/3
S = 1.04 (Δ/σ)max = 0.001
2243 reflections Δρmax = 0.20 e Å3
180 parameters Δρmin = −0.19 e Å3
4 restraints Extinction correction: SHELXL2019/2 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: dual Extinction coefficient: 0.0088 (13)