Table 1.
Crystal data and structure refinement data of complexes 1 and 2.
| 1 | 2 | |
|---|---|---|
| Empirical formula | C14H18N12O12Zn | C14H18FeN12O12 |
| Formula weight | 611.77 | 602.25 |
| Temperature, K | 293(2) | 298(2) |
| Crystal size, mm3 | 0.20 × 0.19 × 0.17 | 0.22 × 0.20 × 0.17 |
| Crystal system | Monoclinic | Monoclinic |
| Space group | P21/C | P21/C |
| a, Å | 9.1846(5) | 9.2443(3) |
| b, Å | 18.9797(12) | 18.8504(7) |
| c, Å | 6.9919(5) | 6.9777(3) |
| α, deg | 90 | 90 |
| β, deg | 111.887(2) | 111.5800(10) |
| γ, deg | 90 | 90 |
| Volume, Å3 | 891.8(3) | 1130.69(7) |
| Z | 2 | 2 |
| Calculated density, g cm−3 | 1.796 | 1.769 |
| Absorption coefficient, mm−1 | 1.177 | 0.758 |
| F(000), e | 624 | 616 |
| θ range for data collection, deg | 3.213–27.561 | 3.207–27.573 |
| Index ranges | −11 ≤ h ≤ 11 | −9 ≤ h ≤ 12 |
| −24 ≤ k ≤ 24 | −24 ≤ k ≤ 24 | |
| −8 ≤ l ≤ 9 | −9 ≤ l ≤ 9 | |
| Reflections collected/unique | 15196/2599 | 16235/2596 |
| R int | 0.0225 | 0.0234 |
| Data/restraints/parameters | 2599/0/179 | 2596/0/178 |
| Final indices R1/wR2 [I > 2σ(I)] | 0.0267/0.0672 | 0.0288/0.0712 |
| Final indices R1/wR2 (all data) | 0.0307/0.0692 | 0.0339/0.0735 |
| Goodness-of-fit on (F2) | 1.056 | 1.073 |
| Δρfin (max/min), e.Å−3 | 0.299/−0.377 | 0.383/−0.277 |
| CCDC number | 2024298 | 2024304 |