Table 8.
X-ray structure parameters for the three- and four-coordinate complexes discussed in this work.
| LtBu,iPr2Fe(SPh) | LtBu,iPr2Fe(SPhCF3) | LtBu,iPr2Fe(STol) | LtBu,iPr2Fe(OTol) | LtBu,iPr2Fe(SPh)(CNtBu) | LtBu,iPr2Fe(SPh)(MeIm)·C6H6 | LtBu,iPr2Fe(SPh)(DMF) | ||
|---|---|---|---|---|---|---|---|---|
| empirical formula | C41H58N2SFe | C42H57N2F3SFe | C42H60N2SFe | C42H60N2OFe | empirical formula | C46H67N3SSFe | C51H70N4SFe | C44H65N3OSFe |
| fw | 666.8 | 734.81 | 680.83 | 664.77 | fw | 749.94 | 827.02 | 739.9 |
| temperature (K) | 193(2) | 193(2) | 193(2) | 193(2) | temperature (K) | 100.0(1) | 100.0(1) | 100.0(1) |
| cryst system | monoclinic | monoclinic | monoclinic | monoclinic | cryst system | monoclinic | triclinic | triclinic |
| space group | P21/n | P21/c | P21/c | P21/c | space group | P21/n | P-1 | P-1 |
| a (Å) | 10.8405(15) | 22.1226(10) | 22.1137(11) | 22.0892(14) | a (Å) | 10.693(9) | 9.575(5) | 10.3921(12) |
| b (Å) | 16.368(2) | 9.6586(4) | 9.6346(5) | 9.6154(6) | b (Å) | 19.719(16) | 12.487(5) | 12.4143(14) |
| c (Å) | 21.579(3) | 20.9138(9) | 20.4372(10) | 20.5038(13) | c (Å) | 21.014(17) | 20.562(5) | 17.392(2) |
| β (°) | 91.007(2) | 114.980(1) | 114.858(1) | 115.819(1) | α (°) | 90 | 79.982(5) | 102.907(2) |
| V (Å3) | 3828.3(9) | 4050.7(3) | 3950.9(3) | 3920.2(4) | β (°) | 96.683(12) | 77.463(5) | 99.220(2) |
| Z | 4 | 4 | 4 | 4 | γ (°) | 90 | 88.120(5) | 94.130(2) |
| ρ(g/cm3) | 1.157 | 1.205 | 1.145 | 1.126 | V (Å3) | 4401(6) | 2363.2(17) | 2145.2(4) |
| μ (mm−1) | 0.477 | 0.468 | 0.464 | 0.147 | Z | 4 | 2 | 2 |
| R1, wR2 [I >2σ(I)] | 0.0420, 0.1012 | 0.0344, 0.0946 | 0.0377, 0.0897 | 0.0534, 0.1114 | ρ(g/cm3) | 1.132 | 1.162 | 1.145 |
| GOF | 1.017 | 1.087 | 1.039 | 1.058 | μ (mm−1) | 0.423 | 0.400 | 0.434 |
| R1, wR2 [I>2σ(I)] | 0.0489, 0.1113 | 0.0562, 0.1016 | 0.0431, 0.0949 | |||||
| GOF | 1.018 | 0.975 | 1.010 |