| Crystal data |
| Chemical formula |
Na+·C5H11O8S−
|
|
M
r
|
254.19 |
| Crystal system, space group |
Triclinic, P1 |
| Temperature (K) |
140 |
|
a, b, c (Å) |
4.8558 (7), 5.8496 (10), 8.7950 (13) |
| α, β, γ (°) |
76.517 (13), 81.528 (12), 71.392 (14) |
|
V (Å3) |
229.51 (7) |
|
Z
|
1 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.42 |
| Crystal size (mm) |
0.37 × 0.22 × 0.15 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur 3/Sapphire3 CCD |
| Absorption correction |
Multi-scan (CrysAlis PRO; Agilent, 2014 ▸) |
|
T
min, T
max
|
0.608, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
4256, 2668, 2637 |
|
R
int
|
0.031 |
| (sin θ/λ)max (Å−1) |
0.703 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.023, 0.059, 1.09 |
| No. of reflections |
2668 |
| No. of parameters |
178 |
| No. of restraints |
3 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.25, −0.45 |
| Absolute structure |
Flack x determined using 1289 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.03 (3) |
