Table 3.
Crystal data and structure refinement for α-CD•CO2•5.75 H2O.
| CCDC deposition number | CCDC 2266629 |
| empirical formula | C36.84H69.45O37.42 |
| formula weight | 1113.90 |
| T/K | 100(2) |
| crystal system | orthorhombic |
| space group | P212121 |
| a/Å | 9.3721(6) |
| b/Å | 14.3361(10) |
| c/Å | 37.100(2) |
| α/° | 90 |
| β/° | 90 |
| γ/° | 90 |
| volume/Å3 | 4984.8(6) |
| Z | 4 |
| ρcalcg/cm3 | 1.484 |
| μ/mm-1 | 0.135 |
| F(000) | 2365.0 |
| crystal size/mm3 | 0.244 × 0.42 × 0.28 |
| radiation | Mo Kα (λ = 0.71073) |
| 2Θ range for data collection/° | 4.35 to 61.996 |
| index ranges | −13 ≤ h ≤ 13, −20 ≤ k ≤ 20, −47 ≤ l ≤ 53 |
| reflections collected | 76519 |
| independent reflections | 15881 [Rint = 0.0370, Rsigma = 0.0321] |
| data/restraints/parameters | 15881/20/758 |
| goodness-of-fit on F2 | 0.993 |
| final R indexes [I>=2σ (I)] | R1 = 0.0396, wR2 = 0.0966 |
| final R indexes [all data] | R1 = 0.0477, wR2 = 0.1016 |
| largest diff. peak/hole / e Å−3 | 0.84/-0.53 |
| Flack parameter | 0.16(15) |