Table 1. Crystallographic Data for Complexes 1–3.
| compound | 1 | 2 | 2 | 3 | 3 |
|---|---|---|---|---|---|
| temperature (K) | 120 K | 120 K | 270 K | 250 K | 300 K |
| formula | C25H34FeN5O4Se | C23H30FeN5O2Se | C23H30FeN5O2Se | C23H28FeN7O6Se | C23H28FeN7O6Se |
| M.W. (g mol–1) | 603.38 | 543.33 | 543.33 | 633.33 | 633.33 |
| crystal system | Triclinic | Monoclinic | Monoclinic | Monoclinic | Monoclinic |
| space group | P1 | P21/c | P21/c | P21/c | P21/c |
| a (Å) | 9.8509(4) | 9.89800(10) | 10.0722(11) | 16.2435(9) | 16.2845 |
| b (Å) | 10.8916(4) | 26.6523(4) | 27.006(3) | 9.8396(6) | 9.8560 |
| c (Å) | 25.5217(10) | 10.49430(10) | 10.5221(12) | 16.6193(12) | 16.6648 |
| α (°) | 80.995(3) | 90 | 90 | 90 | 90 |
| β (°) | 84.088(3) | 116.9730(10) | 117.135(6) | 93.164(12) | 93.039 |
| γ (°) | 72.508(4) | 90 | 90 | 90 | 90 |
| cell V (Å3) | 2574.91(18) | 2467.29(5) | 2547.1(5) | 2652.2(3) | 2670.94(19) |
| Z | 4 | 4 | 4 | 4 | 4 |
| reflections collected | 37276 | 20532 | 44472 | 20627 | 40210 |
| independent reflections (Rint) | 10909/0.0621 | 5051/0.0440 | 6394/0.0427 | 6123/0.0446 | 6423/0.0518 |
| restraints/parameters | 0/657 | 0/291 | 0/299 | 0/345 | 0/345 |
| goodness-of-fit | 1.003 | 0.949 | 1.060 | 1.041 | 1.048 |
| final R indices R1, wR2 (I > 2σ(I))a | 0.0436, 0.1033 | 0.0401, 0.0649 | 0.0443, 0.1184 | 0.0466, 0.1129 | 0.0687, 0.1735 |
| CCDC no. | 2166212 | 2166213 | 2166214 | 2166215 | 2166216 |
a
R1 = Σ|F0| – |Fc|/ Σ|F0| and wR2 = | Σw(|F0|2 – |Fc|2)|/ Σ|w(F0)2|1/2.