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. 2023 Jun 13;79(Pt 7):626–632. doi: 10.1107/S205698902300498X
Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.036 w = 1/[σ2(Fo2) + (0.0732P)2 + 0.229P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.100 (Δ/σ)max = 0.001
S = 1.07 Δρmax = 0.28 e Å3
18788 reflections Δρmin = −0.37 e Å3
1390 parameters Absolute structure: Classical Flack (1983) method preferred over Parsons because s.u. lower
1606 restraints Absolute structure parameter: −0.004 (2)
Primary atom site location: dual