Table 1.
Selected Interatomic Distances (Å) for Compounds 1–9
| 4 | 5 | 6 | 7 | 8 | 9 | |
|---|---|---|---|---|---|---|
| Fel – Fe2 | 2.771(1) (2.780(1)a) | 2.7477(8) | 2.743(1) | 2.730(1) | 2.687(1) | 2.7105(8) |
| Fel – Fe3 | 2.661(1) (2.666(1)a) | 2.7654(9) | 2.759(1) | 2.755(1) | 2.715(2) | 2.7006(7) |
| Fel – Fe2′ | 2.775(1) (2.775(1)a) | 2.7646(9) | 2.734(1) | 2.756(1) | 2.712(1) | 2.7004(7) |
| Fel – Fe3′ | 2.624(1) (2.624(1)a) | 2.7634(6) | 2.722(1) | 2.746(1) | 2.678(1) | 2.6578(8) |
| Fe2 – Fe3 | 2.657(1) (2.655(1)a) | 2.7558(8) | 2.758(1) | 2.769(1) | 2.707(1) | 2.6453(6) |
| Fe2 – Fe3′ | 2.653(1) (2.646(1)a) | 2.7489(8) | 2.728(1) | 2.756(1) | 2.691(1) | 2.6431(6) |
| Fe – Fe (avg) | 2.690(18) | 2.757(3) | 2.740(6) | 2.752(5) | 2.698(6) | 2.676(12) |
| Fe1 – Fe1′ | 3.913(1) | 3.9148(9) | 3.869(1) | 3.862(2) | 3.814(2) | 3.7975(8) |
| Fe2 – Fe2′ | 3.937(1) | 3.8807(9) | 3.877(1) | 3.897(1) | 3.822(1) | 3.7803(7) |
| Fe3 – Fe3′ | 3.556(1) | 3.9040(6) | 3.882(1) | 3.918(1) | 3.812(2) | 3.7772(7) |
| Fe – Fetrans (avg) | 3.80(12) | 3.89(1) | 3.876(3) | 3.892(16) | 3.816(3) | 3.785(13) |
| Fe1-L1 | 2.028(4) (2.061 (4)b) | 2.133(3) | 2.022(5) | 1.942(7) | 1.935(7) | 1.945(4) |
| Fe2 – L2 | 2.038(4) (2.041 (4)b) | 2.100(3) | 2.014(5) | 1.954(6) | 1.943(6) | 1.947(3) |
| Fe3 – L3 | 2.058(2) | 2.031(5) | 1.958(6) | 1.941(6) | 1.936(3) | |
| Fe – L’ (avg) | 2.042(6) | 2.09(2) | 2.022(4) | 1.951(4) | 1.939(2) | 1.942(3) |
| Fe – N (avg) | 2.002(7) | 2.003(6) | 2.001(5) | 2.006(8) | 1.989(8) | 1.992(9) |
| Fe – NH (avg) | 1.958(9) | 1.964(9) | 1.954(8) | 1.963(10) | 1.940(10) | 1.944(11) |
| Fe – N – Fe (avg) | 84(1) | 86.80(3) | 86.0(1) | 86.2(8) | 84.9(1) | 83.3(2) |
| Fe – NH – Fe (avg) | 87(1) | 89.30(7) | 89.4(4) | 89.3(2) | 88.6(3) | 88.1(1) |
|
|
|
|||||
| 1 | 2 | 3 | ||||
|
| ||||||
| Fe – Fe (avg) | 2.6877(11) | 2.7040(13) | 2.6907(8) | |||
| Fe – Fetrans (avg) | 3.79(11) | 3.82(1) | 3.805(7) | |||
| Fe – N (avg) | 2.003(11) | 1.990(9) | 1.978(12) | |||
| Fe – NH (avg) | 1.960(10) | 1.948(11) | 1.942(12) | |||
| Fe – N – Fe (avg) | 84(1) | 85.1(2) | 85.03(5) | |||
| Fe – NH – Fe (avg) | 87(1) | 88.4(1) | 88.3(1) | |||
a
The absence of a center of inversion in this cluster makes all of the Fe–Fe distances unique. Thus, this distance corresponds to the symmetry-related Fe–Fe contact assuming higher symmetry.
b
This corresponds to the symmetry-related Fe–ODMF distance assuming higher symmetry.