Table 2. Experimental details.
| Crystal data | |
| Chemical formula | [Fe(NCS)3(H2O)3]3C6H8N2 |
| M r | 608.57 |
| Crystal system, space group | Trigonal, R3c |
| Temperature (K) | 133 |
| a, c () | 16.9383(12), 17.6259(13) |
| V (3) | 4379.5(7) |
| Z | 6 |
| Radiation type | Mo K |
| (mm1) | 0.77 |
| Crystal size (mm) | 0.16 0.12 0.1 |
| Data collection | |
| Diffractometer | Stoe IPDS II |
| Absorption correction | Numerical (X-RED; Stoe Cie, 2002 ▸) |
| T min, T max | 0.908, 0.939 |
| No. of measured, independent and observed [I > 2(I)] reflections | 5784, 1903, 1716 |
| R int | 0.058 |
| (sin /)max (1) | 0.633 |
| Refinement | |
| R[F 2 > 2(F 2)], wR(F 2), S | 0.038, 0.070, 1.07 |
| No. of reflections | 1903 |
| No. of parameters | 120 |
| No. of restraints | 3 |
| H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
| max, min (e 3) | 0.27, 0.28 |
| Absolute structure | Flack x determined using 685 quotients [(I +)(I )]/[(I +)+(I )] (Parsons et al., 2013 ▸) |
| Absolute structure parameter | 0.03(3) |