Skip to main content
. 2016 Aug 31;72(Pt 9):1356–1359. doi: 10.1107/S2056989016013657
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.037 H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.110 w = 1/[σ2(Fo2) + (0.0512P)2 + 0.4116P] where P = (Fo2 + 2Fc2)/3
S = 1.06 (Δ/σ)max < 0.001
3856 reflections Δρmax = 0.29 e Å3
183 parameters Δρmin = −0.24 e Å3
2 restraints Extinction correction: SHELXL2014 (Sheldrick 2015, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
48 constraints Extinction coefficient: 0.010 (3)
Primary atom site location: structure-invariant direct methods