Table 1. Crystallographic and structure refinement data for 1 and H2L.
| Compounds | 1-123 K | 1-350 K | H2L |
| Empirical formula | C36H34FeN4O6S6·CH2Cl2 | C36H34FeN4O6S6 | C28H31N3O6S6 |
| M r | 951.81 | 866.88 | 697.92 |
| T [K] | 123 | 350 | 296 |
| λ [Å] | 0.71073 | 0.71073 | 0.71073 |
| Crystal system | Triclinic | Triclinic | Monoclinic |
| Space group | P1[combining macron] | P1[combining macron] | P21/c |
| a [Å] | 11.3346(16) | 11.360(11) | 4.7950(15) |
| b [Å] | 12.2013(17) | 12.085(10) | 25.807(8) |
| c [Å] | 18.242(3) | 16.842(14) | 26.902(8) |
| α [°] | 98.812(5) | 91.22(2) | 90 |
| β [°] | 99.395(5) | 109.72(2) | 91.827(6) |
| γ [°] | 113.676(3) | 111.47(2) | 90 |
| V [Å3] | 2211.6(5) | 1998(3) | 3327.2(18) |
| Z | 2 | 2 | 4 |
| d calc (g cm–3) | 1.302 | 1.441 | 1.393 |
| μ (mm–1) | 0.67 | 0.74 | 0.46 |
| F(000) | 896 | 896 | 1456 |
| Refl. total | 13 771 | 12 227 | 22 458 |
| Refl. unique | 7579 | 6358 | 18 416 |
| GOF (F2) | 1.04 | 1.09 | 1.03 |
| R 1 a , wR2 b [I > 2σ(I)] | 0.0840, 0.1861 | 0.1290, 0.2426 | 0.0621, 0.1391 |
| R 1 a , wR2 b [all data] | 0.1012, 0.1969 | 0.2822, 0.3013 | 0.1152, 0.1608 |
a R 1 = ∑‖Fo| – |Fc‖/∑|Fo|.
bwR2 = [∑w(Fo2 – Fc2)2/∑w(Fo2)2]1/2.