Table 2.
Selected Bond Distances (Å) and Bond Angles (deg) for the cations of [FeII(SMe2N4(tren))]+ (PF6) (1), [Fe(SMe2N4(tren))(NO)](OTf) (2), [FeIII(SMe2N4(tren))(OAc)]+ (BPh4−) (3)24, [FeIII(SMe2N4(tren))(N3)]+ (PF6) (4)24, and [FeIII(SMe2N4 (tren)(NO2)](PF6) (7).
| 1 | 2 | 3 | 4 | 7 | |
|---|---|---|---|---|---|
| Fe-S(1) | 2.3281(9) | 2.278(1) | 2.168(2) | 2.176(2) | 2.177(3) |
| Fe-N(1) | 2.091(3) | 2.099(3) | 1.910(6) | 1.917(6) | 1.951(9) |
| Fe-N(2) | 2.268(3) | 2.211(3) | 2.050(6) | 2.002(6) | 2.053(8) |
| Fe-N(3) | 2.131(3) | 2.198(3) | 2.003(6) | 2.011(5) | 2.036(6)& |
| Fe-N(4) | 2.117(3) | 2.198(3) | 2.000(5) | 2.002(5) | 2.036(6)& |
| Fe–X | N/A | 1.770(3) | 1.972(5) | 1.999(6) | 1.963(10) |
| N–O(1) | N/A | 1.118(6) | N/A | N/A | 1.218(13) |
| N–O(2) | N/A | N/A | N/A | N/A | 1.171(13) |
| Fe–N–O | N/A | 151.7(4) | N/A | N/A | 123.9(9) |
| S(1)-Fe-N(1) | 84.02(8) | 82.57(8) | 87.0(2) | 86.8(2) | 85.4(2) |
| S(1)-Fe-N(2) | 163.02(7) | 162.45(9) | 172.1(2) | 172.1(2) | 170.0(3) |
| N(1)–Fe–X | N/A | 177.5(1) | 174.9(2) | 176.7(2) | 176.3(4) |
| X–Fe–S(1) | N/A | 95.0(1) | 94.96(16) | 95.5(2) | 90.9(3) |
| N(3)-Fe-N(4) | 115.2(1) | 154.3(1) | 163.4(2) | 165.6(2) | 163.5(4) |
X= NO (2), NO2− (7), OAc− (3), and N3− (4).
&
Because 2 and 7 each lie on a crystallographic mirror plane that relates N(3) and N(3′), there are only four, as opposed to five, symmetry-independent nitrogen atoms. For the purposes of comparison N(3′) for structures 2 and 7 is listed as N(4) in the Table above, and the nitric oxide and nitrite nitrogen for structures 2 and 7 is listed as X.