Table 1.
Crystal Data for [FeIII(SMe2N4(tren))]2(μ-O)(PF6)2•MeCN (3) and [FeII(SMe2N4(tren-Et4))](PF6) (5)
| 3 | 5 | |
|---|---|---|
| formula | C24H53F12Fe2-N9OP2S2 | C19H41F6FeN4PS |
| MW (g/mol) | 949.51 | 558.44 |
| Temp (K) | 130(2) | 130(2) |
| unit cella | monoclinic | monoclinic |
| space group | P21/c | Pc |
| a (Å) | 12.6470(9) | 8.4540(2) |
| b (Å) | 17.004(2) | 10.8940(3) |
| c (Å) | 36.359(5) | 14.4500(4) |
| α (deg) | 90 | 90 |
| β (deg) | 90 | 106.1270(19) |
| γ (deg) | 90 | 90 |
| V (Å3) | 7816.5(16) | 1278.44(6) |
| Z | 8 | 2 |
| σcalc (mg/m3) | 1.614 | 1.415 |
| Rb | 0.1108 | 0.0406 |
| Rw | 0.2369 | 0.1074 |
| GOF | 0.949 | 1.091 |
a
In all cases, Mo Kα(λ = 0.71070 Å) radiation was used.
b
R = Σ||Fo| − |Fc||/Σ|Fo|; Rw=[Σw(|Fo| − |Fc|)2/ΣwFo2]1/2, where w−1 = [σ2count + (0.05F2)2]/4F2.