Refinement on F2
|
Primary atom site location: the initial coordinates of the β-cyclodextrin scaffold were taken from Lindner
& Saenger (1982) |
Least-squares matrix: full |
Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.032 |
Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.081 |
H atoms treated by a mixture of independent and constrained refinement |
S = 0.99 |
w = 1/[σ2(Fo2) + (0.0578P)2] where P = (Fo2 + 2Fc2)/3 |
7019 reflections |
(Δ/σ)max = 0.001 |
868 parameters |
Δρmax = 0.39 e Å−3
|
36 restraints |
Δρmin = −0.24 e Å−3
|