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. 2023 Sep 14;79(Pt 10):910–915. doi: 10.1107/S2056989023007946
Refinement on F2 Hydrogen site location: mixed
Least-squares matrix: full H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.032 w = 1/[σ2(Fo2) + (0.0653P)2 + 0.7217P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.088 (Δ/σ)max < 0.001
S = 1.07 Δρmax = 0.30 e Å3
2776 reflections Δρmin = −0.27 e Å3
317 parameters Absolute structure: Classical Flack method preferred over Parsons because s.u. lower
377 restraints Absolute structure parameter: 0.000 (16)