Skip to main content
. 2021 Jan 21;77(Pt 1):68–82. doi: 10.1107/S205252062001584X

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
V3) 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