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. 2015 Jun 3;71(Pt 7):o442–o443. doi: 10.1107/S205698901500941X
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)] = 0.047 w = 1/[σ2(Fo2) + (0.0994P)2 + 0.2158P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.161 (Δ/σ)max < 0.001
S = 1.11 Δρmax = 0.44 e Å3
5810 reflections Δρmin = −0.30 e Å3
374 parameters Extinction correction: SHELXL2014 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.00026 (5)
Primary atom site location: structure-invariant direct methods