Table 5. Experimental details for the sodium alkoxide solvates.
All determinations were carried out with Cu Kα radiation using a Siemens Bruker three-circle diffractometer with an APEXII detector, an Incoatec Iμs microfocus source and mirror optics.
| NaOEt·2EtOH | NaOnPr·2nPrOH | NaOiPr·5iPrOH | NaOtAm·tAmOH | |
|---|---|---|---|---|
| Crystal data | ||||
| Chemical formula | C2H5ONa·2C2H5OH | C3H7ONa·2C3H7OH | C3H7ONa·5C3H7OH | C5H11ONa·C5H11OH |
| CCDC number | 1943794 | 1998225 | 1998224 | 1998227 |
| M r | 160.18 | 202.26 | 382.55 | 198.27 |
| Crystal system | Monoclinic | Monoclinic | Monoclinic | Monoclinic |
| Space group (No.) | P21/n (14) | C2/c (15) | C2/c (15) | P21/c (14) |
| Z, Z′ | 4, 1 | 8, 1 | 8, 1 | 4, 1 |
| Temperature (K) | 238 (2) | 173 (2) | 173 (2) | 296 (2) |
| a (Å) | 11.622 (6) | 23.745 (5) | 21.2073 (18) | 10.1260 (8) |
| b (Å) | 5.1926 (9) | 5.0750 (11) | 17.1307 (13) | 6.0299 (5) |
| c (Å) | 17.682 (6) | 24.174 (5) | 17.825 (2) | 20.6944 (18) |
| β (°) | 104.08 (3) | 111.589 (10) | 123.871 (5) | 104.16 |
| V (Å3) | 1035.0 (7) | 2708.7 (10) | 5376.9 (10) | 1225.18 (18) |
| ρcalc (103 kg m−3) | 1.03 | 0.992 | 0.945 | 1.08 |
| Wavelength (Å) | 1.54178 | 1.54178 | 1.54178 | 1.54178 |
| μ (mm−1) | 1.006 | 0.849 | 0.686 | 0.869 |
| Crystal habit | Needle | Needle | Needle | Needle |
| Crystal size (mm) | 0.8 × 0.08 × 0.02 | 0.5 × 0.05 × 0.05 | 0.4 × 0.02 × 0.02 | 1 × 0.02 × 0.01 |
| Data collection | ||||
| θ range (°) | 4.14–59.9 | 3.93–50.9 | 3.60–40.2 | 4.41–50.7 |
| Absorption correction | Multi-scan (SADABS; Bruker, 2015 ▸) | |||
| T min, T max | 0.2700, 0.7486 | 0.5182, 0.7500 | 0.771, 0.875 | 0.477, 0.991 |
| No. of measured reflections | 5735 | 10 777 | 9647 | 13194 |
| No. of unique reflections | 1124 | 1616 | 1652 | 1300 |
| R int | 0.317 | 0.0887 | 0.0724 | 0.112 |
| Refinement | ||||
| No. of parameters | 95 | 114 | 239 | 118 |
| No. of restraints | 0 | 0 | 84 | 15 |
| wR(F 2) | 0.2709 | 0.2984 | 0.3669 | 0.1613 |
| R[F 2 > 2σ(F 2)] | 0.2178 | 0.0954 | 0.1215 | 0.0574 |
| S | 0.980 | 1.064 | 1.196 | 1.002 |
| Δρmax, Δρmin (e− Å−3) | 0.16, −0.20 | 0.24, −0.20 | 0.22, −0.17 | 0.30, −0.26 |