Table 2. Experimental details.
| Crystal data | |
| Chemical formula | [Ni(H2O)6](C12H12BrN2O5S)2·H2O |
| M r | 937.23 |
| Crystal system, space group | Monoclinic, C2/c |
| Temperature (K) | 100 |
| a, b, c (Å) | 8.7315 (4), 27.4581 (13), 13.7943 (6) |
| β (°) | 94.061 (4) |
| V (Å3) | 3298.9 (3) |
| Z | 4 |
| Radiation type | Mo Kα |
| μ (mm−1) | 3.22 |
| Crystal size (mm) | 0.4 × 0.2 × 0.1 |
| Data collection | |
| Diffractometer | Agilent SuperNova (single source at offset, Eos detector) |
| Absorption correction | Multi-scan (CrysAlis PRO; Rigaku Oxford Diffraction, 2015 ▸) |
| T min, T max | 0.546, 0.725 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 9171, 3372, 3041 |
| R int | 0.020 |
| (sin θ/λ)max (Å−1) | 0.625 |
| Refinement | |
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.024, 0.056, 1.08 |
| No. of reflections | 3372 |
| No. of parameters | 235 |
| H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) | 0.41, −0.49 |