| Crystal data |
| Chemical formula |
2C6H7N2O+·HPO3
2−·H2O |
|
M
r
|
344.3 |
| Crystal system, space group |
Orthorhombic, P
m
n21
|
| Temperature (K) |
95 |
|
a, b, c (Å) |
22.9297 (4), 4.5910 (1), 7.0900 (1) |
|
V (Å3) |
746.37 (2) |
|
Z
|
2 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
2.01 |
| Crystal size (mm) |
0.45 × 0.16 × 0.06 |
| |
| Data collection |
| Diffractometer |
Rigaku OD SuperNova Dual source diffractometer with an AtlasS2 detector |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2017 ▸) |
|
T
min, T
max
|
0.599, 0.831 |
| No. of measured, independent and observed [I > 3σ(I)] reflections |
10796, 1592, 1588 |
|
R
int
|
0.021 |
| (sin θ/λ)max (Å−1) |
0.630 |
| |
| Refinement |
|
R[F > 3σ(F)], wR(F), S
|
0.019, 0.054, 2.21 |
| No. of reflections |
1592 |
| No. of parameters |
181 |
| No. of restraints |
1 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.14, −0.15 |
| Absolute structure |
Since the Flack parameter turned out to equal to 0.012(13) in the final stage of refinement it was set to 0. 726 Friedel pairs used in the refinement. |
| Absolute structure parameter |
0.0 |
