Table 2. Experimental details.
| Crystal data | |
| Chemical formula | C17H17N4+·C7H5O5−·3H2O |
| M r | 500.50 |
| Crystal system, space group | Monoclinic, P21/c |
| Temperature (K) | 296 |
| a, b, c (Å) | 19.1096 (3), 13.69762 (18), 18.5399 (2) |
| β (°) | 96.4031 (12) |
| V (Å3) | 4822.66 (11) |
| Z | 8 |
| Radiation type | Mo Kα |
| μ (mm−1) | 0.11 |
| Crystal size (mm) | 0.66 × 0.49 × 0.12 |
| Data collection | |
| Diffractometer | Xcalibur, Atlas, Gemini |
| Absorption correction | Multi-scan (CrysAlis PRO; Rigaku OD, 2022 ▸) |
| Tmin, Tmax | 0.906, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 115888, 14720, 10544 |
| R int | 0.077 |
| (sin θ/λ)max (Å−1) | 0.714 |
| Refinement | |
| R[F2 > 2σ(F2)], wR(F2), S | 0.049, 0.145, 1.04 |
| No. of reflections | 14720 |
| No. of parameters | 722 |
| H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) | 0.54, −0.29 |