Table 4.
List of selected bond distances (Å) and angles (°) from the single-crystal X-ray diffraction data and the corresponding parameters from DFT optimized (BLYP/TZ2P) structures for complex 1–4
| Fe–N–O/° | Fe–N/Å | N–O/Å | Fe–Fe/Å | S–S/Å | Fe–S/Å | ||
|---|---|---|---|---|---|---|---|
| 1 | X-Raya | 170.72 | 1.670 | 1.172 | 2.698 | 3.618 | 2.257 |
| Neutral | 168.15 | 1.689 | 1.182 | 2.765 | 3.670 | 2.297 | |
| Charged (−1) | 169.70 | 1.684 | 1.201 | 3.097 | 3.665 | 2.399 | |
| 2 | X-Raya | 168.93 | 1.673 | 1.170 | 2.708 | 3.610 | 2.257 |
| Neutral | 166.00 | 1.686 | 1.185 | 2.796 | 3.658 | 2.302 | |
| Charged (−1) | 167.45 | 1.679 | 1.206 | 3.176 | 3.547 | 2.381 | |
| 3 | X-Raya | 168.52 | 1.672 | 1.168 | 2.708 | 3.644 | 2.270 |
| Neutral | 166.75 | 1.689 | 1.181 | 2.785 | 3.683 | 2.309 | |
| Charged (−1) | 166.70 | 1.683 | 1.198 | 3.169 | 3.613 | 2.403 | |
| 4 | X-Raya | 168.47 | 1.682 | 1.167 | 2.741 | 3.639 | 2.278 |
| Neutral | 166.55 | 1.690 | 1.179 | 2.787 | 3.679 | 2.304 | |
| Charged (−1) | 167.25 | 1.684 | 1.195 | 3.085 | 3.697 | 2.408 |
a
Data from current experimental X-ray diffraction analysis.