Table 1.
Experimental details and crystal structure data for compounds X1 and X5.
| Experimental Details | Crystal Data of X1 | Crystal Data of X5 |
|---|---|---|
| CCDC | 1537323 | 1537684 |
| Chemical formula | C18H14FeN4O2 | C18H14FeN4O2 |
| Mr | 374.18 | 374.18 |
| Crystal system, space group | Monoclinic, P21/c | Monoclinic, P21/c |
| Temperature (K) | 296 | 293 |
| a, b, c (Å) | 11.1502 (7), 5.7600 (2), 24.1625 (12) | 10.1528 (7), 13.9830 (6), 11.2383 (7) |
| α, β, γ (°) | 90.000 (4), 95.892 (4), 90.000 (4) | 90.000 (4), 100.475 (5), 90.000 (4) |
| V (Å3) | 1543.64 (14) | 1568.87 (16) |
| Z | 4 | 4 |
| Radiation type | Mo Kα | Mo Kα |
| μ (mm−1) | 1.00 | 0.98 |
| Crystal size (mm) | 0.50 × 0.25 × 0.11 | 0.72 × 0.37 × 0.13 |
| Data collection Diffractometer | STOE IPDS 2 | STOE IPDS 2 |
| Absorption correction | Integration (X-RED32; Stoe & Cie, 2002) | Integration (X-RED32; Stoe & Cie, 2002) |
| Tmin, Tmax | 0.755, 0.945 | 0.675, 0.900 |
| No. of measured, independent and observed [I > 2 σ (I)] reflections | 8127, 2976, 2356 | 7441, 3027, 2510 |
| R int | 0.028 | 0.027 |
| (sin θ/λ) max (Å−1) | 0.614 | 0.615 |
| Refinement R [F2 > 2 σ (F2)], wR (F2), S | 0.035, 0.094, 1.01 | 0.028, 0.073, 1.04 |
| No. of reflections | 2976 | 3027 |
| No. of parameters | 226 | 226 |
| No. of restraints | 12 | 0 |
| H-atom treatment | H-atom parameters constrained | H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) | 0.58, −0.36 | 0.21, −0.22 |