Table 5.
Crystallographic collection and refinement parameters for 1, 3 and 4
| 1 | 3 | 4 | |
|---|---|---|---|
| Formula | C6 H14 N4 O4 S2 Fe2 | C12 H12 N6 O4 S2 Fe2 | C12 H14 N8 O4 S2 Fe2 |
| Mr/g mol−1 | 382.05 | 480.11 | 510.13 |
| Size/mm3 | 0.18 × 0.14 × 0.08 | 0.16 × 0.13 × 0.10 | 0.17 × 0.14 × 0.08 |
| Crystal system | Triclinic | Triclinic | Tetragonal |
| Space group | P1̄ | P1̄ | I41/a |
| a/Å | 5.0016(5) | 6.3865(7) | 19.90180(10) |
| b/Å | 7.9562(9) | 7.0898(8) | 19.90180(10) |
| c/Å | 9.4709(9) | 10.6042(13) | 10.06270(10) |
| α/° | 77.803(7) | 73.929(7) | 90 |
| β/° | 80.488(7) | 87.184(7) | 90 |
| γ/° | 79.337(7) | 70.935(7) | 90 |
| V/Å3 | 358.88(6) | 435.62(9) | 3985.65(5) |
| Z | 1 | 2 | 8 |
| F(000) | 194 | 242 | 2064 |
| ρcalcd/g cm−3 | 1.768 | 1.830 | 1.700 |
| μ/mm−1 | 2.321 | 1.937 | 1.702 |
| θ range/° | 2.22–25.19 | 3.16–25.13 | 2.05–29.34 |
| Reflections collected | 2615 | 3566 | 17 082 |
| Independent reflections | 1263 (Rint = 0.0844) | 1440 (Rint = 0.0443) | 2736 (Rint = 0.0880) |
| Parameters | 82 | 118 | 127 |
| R1 [I > 2σ (I )] | 0.0513 | 0.0289 | 0.0339 |
| wR2 [I > 2σ (I )] | 0.1233 | 0.0821 | 0.0770 |
| Goodness of fit | 0.943 | 1.097 | 0.917 |