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. 2022 Feb 3;78(Pt 3):264–269. doi: 10.1107/S2056989022001037
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)] = 0.040 w = 1/[σ2(Fo2) + (0.0432P)2 + 1.7899P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.103 (Δ/σ)max = 0.001
S = 1.09 Δρmax = 0.82 e Å3
8226 reflections Δρmin = −0.69 e Å3
545 parameters Extinction correction: SHELXL2016/6 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
10 restraints Extinction coefficient: 0.00080 (10)
Primary atom site location: dual