Table 2. Experimental details.
| Crystal data | |
| Chemical formula | [Nb6Cl12I2(H2O)4]·8C4H8O |
| M r | 1885.55 |
| Crystal system, space group | Orthorhombic, P b c a |
| Temperature (K) | 123 |
| a, b, c (Å) | 19.3389 (7), 18.1968 (7), 34.039 (1) |
| V (Å3) | 11978.6 (8) |
| Z | 8 |
| Radiation type | Mo Kα |
| μ (mm−1) | 2.72 |
| Crystal size (mm) | 0.23 × 0.16 × 0.14 |
| Data collection | |
| Diffractometer | Bruker APEXII CCD |
| Absorption correction | Multi-scan (SADABS; Krause et al., 2015 ▸) |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 94479, 15885, 11673 |
| R int | 0.050 |
| (sin θ/λ)max (Å−1) | 0.683 |
| Refinement | |
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.051, 0.132, 1.06 |
| No. of reflections | 15885 |
| No. of parameters | 602 |
| H-atom treatment | H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) | 1.47, −1.50 |