Table 2. Experimental details.
| Crystal data | |
| Chemical formula | C12H9N7·H2O |
| M r | 269.28 |
| Crystal system, space group | Monoclinic, P21/n |
| Temperature (K) | 100 |
| a, b, c (Å) | 7.5488 (4), 21.4944 (14), 7.8936 (5) |
| β (°) | 111.7170 (19) |
| V (Å3) | 1189.88 (13) |
| Z | 4 |
| Radiation type | Mo Kα |
| μ (mm−1) | 0.11 |
| Crystal size (mm) | 0.13 × 0.08 × 0.02 |
| Data collection | |
| Diffractometer | Bruker D8 Venture TXS |
| Absorption correction | Multi-scan (SADABS; Bruker, 2015 ▸) |
| T min, T max | 0.924, 0.958 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 20441, 2186, 1751 |
| R int | 0.046 |
| (sin θ/λ)max (Å−1) | 0.603 |
| Refinement | |
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.038, 0.101, 1.06 |
| No. of reflections | 2186 |
| No. of parameters | 193 |
| H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) | 0.28, −0.18 |