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. 2024 Feb 8;80(Pt 3):281–288. doi: 10.1107/S2056989024001233
Refinement on F2 Primary atom site location: dual
Least-squares matrix: full Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.050 Hydrogen site location: mixed
wR(F2) = 0.128 H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0602P)2 + 1.7687P] where P = (Fo2 + 2Fc2)/3
8537 reflections (Δ/σ)max < 0.001
280 parameters Δρmax = 0.58 e Å3
0 restraints Δρmin = −0.42 e Å3
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