Table 1.
Crystal Data, Intensity Collections,aand Structure Refinement Parameters for [FeIII(DITpy)2]Cl•3H2O (1), [FeIII(DITIm)2]Cl•½EtOH•½H2O (2), and [FeIII(AMIT)2]Cl (4)
| 1 | 2 | 4 | |
|---|---|---|---|
| formula | FeC22H36N4O3S2Cl | FeC21H36N6OS2Cl | FeC10H20N4S2Cl |
| mol wt | 555.49 | 543.98 | 351.72 |
| temp, K | 183 | 183 | 161(2) |
| unit cell | orthorhombic | monoclinic | triclinic |
| a, Å | 19.800(4) | 24.792(4) | 8.0152(6) |
| b, Å | 18.450(4) | 14.364(3) | 10.0221(8) |
| c, Å | 14.800(3) | 17.527(3) | 11.8384(10) |
| α, deg | 90 | 90 | 73.460(3) |
| β, deg | 90 | 124.91(2) | 71.451(5) |
| γ, deg | 90 | 90 | 72.856(4) |
| V, Å3 | 5406(1) | 5118(1) | 842.16(12) |
| Z | 8 | 8 | 2 |
| D(calc), g/cm3 | 1.361 | 2.824 | 1.387 |
| space group | Pca21 | Cc | P1̄ |
| R | 0.0581b | 0.0392b | 0.0844b |
| Rw | 0.0765c | 0.0407c | 0.2715d |
| GOF | 1.62 | 1.08 | 1.064 |
a
Mo Kα (λ = 0.71073 Å for 1 and 2, 0.71070 Å for 4) radiation; graphite monochromator; −90 °C.
b
R = Σ‖Fo| − |Fc‖/∑|Fo|.
c
Rw = [∑w(|Fo| − |Fc|)2/∑wFo2]1/2, where w−1 = [σ2count + (0.05F2)2]/4F2.
d
Rw = {∑[w(Fo2 − Fc2)2]/∑[w(Fo2)2]}1/2; w = 1/[σ2(Fo2) + (0.1395P)2 + 1.3703P], where P = [Fo2 + 2Fc2]/3.