| Crystal data |
| Chemical formula |
C9H8ClN3O3S2·H2O |
|
M
r
|
323.77 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
293 |
|
a, b, c (Å) |
7.6276 (6), 11.090 (1), 17.116 (2) |
| α, β, γ (°) |
96.95 (1), 99.49 (1), 106.08 (1) |
|
V (Å3) |
1350.8 (2) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.60 |
| Crystal size (mm) |
0.42 × 0.20 × 0.06 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur Single Crystal X-ray diffractometer with a Sapphire CCD detector |
| Absorption correction |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
|
T
min, T
max
|
0.785, 0.965 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
8631, 4935, 3375 |
|
R
int
|
0.026 |
| (sin θ/λ)max (Å−1) |
0.602 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.058, 0.161, 1.05 |
| No. of reflections |
4935 |
| No. of parameters |
367 |
| No. of restraints |
8 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.52, −0.25 |
