Table 1.
Selected metrical parameters for [FeIII(SMe2N4(tren)(MeCN)]2+ (2), [FeIII(SMe2N4(tren)(N3)]+ (3), and ([FeIII(SMe2N4(tren))]2-μ-CN)3+ (5), and [FeIII(SMe2N4(tren))- (OAc)]+ (6)
| 2 | 3 | 5 | 6 | |
|---|---|---|---|---|
| Fe(1)–S(1) | 2.146 (1) | 2.176 (2) | 2.153 (1) | 2.168 (2) |
| Fe(1)–N(1) | 1.912 (2) | 1.917 (6) | 1.918 (2) | 1.910 (6) |
| Fe(1)–N(2) | 2.026 (2) | 2.002 (6) | 2.023 (3) | 2.050 (6) |
| Fe(1)–N(3) | 2.002 (2) | 2.011 (5) | 2.000 (3) | 2.003 (6) |
| Fe(1)–N(4) | 2.018 (2) | 2.002 (5) | 2.012 (3) | 2.000 (5) |
| Fe(1)–X | 1.948 (2)* | 1.999 (6)† | 1.957 (3)‡ | 1.972 (5)§ |
| Fe(2)–C(100) | N/A | N/A | 1.919 (3) | N/A |
| S(1)–Fe(1)–N(2) | 171.96 (6) | 172.1 (2) | 172.0 (1) | 172.1 (2) |
| N(1)–Fe(1)–X | 177.31 (8) | 176.7 (2) | 177.8 (1) | 174.9 (2) |
| X–Fe(1)–S(1) | 92.75 (5) | 95.5 (2) | 91.50 (8) | 95.0 (2) |
Distances and angles are given in Å and degrees, respectively.
*
Nitrogen N(5) of coordinated MeCN.
†
Nitrogen N(5) of coordinated azide.
‡
Nitrogen N(5) of coordinated CN−. Only the parameters for one-half of the dimer are included here. A complete listing of bond distances and angles for 5 is published as supporting information on the PNAS web site.
§
Oxygen O(1) of coordinated OAc−.