Table 3. Experimental details.
| Crystal data | |
| Chemical formula | (C4H12N2)2[PbI5]I·H2O |
| M r | 1162.92 |
| Crystal system, space group | Orthorhombic, P n m a |
| Temperature (K) | 298 |
| a, b, c (Å) | 8.7477 (10), 13.488 (2), 20.336 (3) |
| V (Å3) | 2399.4 (6) |
| Z | 4 |
| Radiation type | Mo Kα |
| μ (mm−1) | 14.75 |
| Crystal size (mm) | 0.45 × 0.14 × 0.10 |
| Data collection | |
| Diffractometer | Enfar–Nonius CAD-4 |
| Absorption correction | ψ scan (North et al., 1968 ▸) |
| T min, T max | 0.622, 0.999 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 3601, 2729, 1941 |
| R int | 0.034 |
| (sin θ/λ)max (Å−1) | 0.638 |
| Refinement | |
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.037, 0.086, 1.05 |
| No. of reflections | 2729 |
| No. of parameters | 105 |
| No. of restraints | 3 |
| H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) | 2.00, −1.28 |