Table 1.
X-Ray Crystallographic Data for [LFeCl]2 and LFe(N3)2a
| [LFeCl]2 | LFe(N3)2 | |
|---|---|---|
| empirical formula | C28H56Cl2Fe2N6O4 | C14H28FeN9O2 |
| fw | 723.39 | 410.30 |
| cryst syst | monoclinic | orthorhombic |
| space group | P21/c | Pna21 |
| a (Å) | 8.066(2) | 15.605(3) |
| b (Å) | 14.749(7) | 9.740(1) |
| c (Å) | 13.621(2) | 12.757(1) |
| ß (deg) | 98.28(2) | |
| V (Å3) | 1603.5(9) | 1939.0(4) |
| Z | 2 | 4 |
| dcalcd (mg m−3) | 1.498 | 1.406 |
| cryst size (mm) | 0.30 × 0.30 × 0.25 | 0.38 × 0.22 × 0.06 |
| abs. coeff. (mm−1) | 1.115 | 0.807 |
| 2θ max (deg) | 49.94 | 49.90 |
| transmission range | 1.0 − 0.8954 | 0.9532 − 0.7492 |
| no. of reflns collected | 3018 | 6650 |
| no. of ind. reflns | 2807 | 3398 |
| no. of obsd reflns [I > 2σ(I)] | 1974 | 2508 |
| no. of variables | 190 | 239 |
| R1 (wR2)b [I > 2σ(I)] | 0.0593 (0.1565) | 0.0388 (0.0706) |
| goodness of fit (F2) | 1.041 | 0.981 |
| diff. peaks (e− Å−3) | 0.119, −0.701 | 0.268, −0.212 |
a
See Experimental Section for additional data collection, reduction, and structure solution and refinement details.
b
R1 = Σ|| Fo| − |Fc||/Σ| Fo|; wR2 = [Σ[w(Fo2 − Fc2)2]]1/2 where w = 1/σ2(Fo2) + (aP)2 + bP.