Table 1. Experimental details.
Experiments were carried out with Mo Kα radiation using a Bruker D8 Venture diffractometer. Absorption was corrected for by multi-scan methods (SADABS; Krause et al., 2015 ▸). H-atom parameters were constrained.
| 1 | 2 | 3 | 4 | |
|---|---|---|---|---|
| Crystal data | ||||
| Chemical formula | [Fe(CH3)(C35H25)(CO)2] | [Fe(C6H5)(C35H25)(CO)2] | [Fe(C3H7)(C35H25)(CO)2] | [Fe(C4H9)(C35H25)(CO)2] |
| M r | 572.45 | 634.52 | 600.50 | 614.53 |
| Crystal system, space group | Orthorhombic, P b c a | Monoclinic, P21/n | Monoclinic, P21/n | Monoclinic, P21/n |
| Temperature (K) | 105 | 105 | 110 | 108 |
| a, b, c (Å) | 13.6393 (3), 20.4360 (5), 21.1978 (5) | 12.1860 (4), 16.9411 (6), 15.0691 (6) | 12.5488 (7), 13.5046 (7), 18.0119 (11) | 12.1141 (4), 16.0945 (5), 16.1650 (5) |
| α, β, γ (°) | 90, 90, 90 | 90, 93.320 (1), 90 | 90, 93.208 (2), 90 | 90, 95.706 (1), 90 |
| V (Å3) | 5908.5 (2) | 3105.71 (19) | 3047.6 (3) | 3136.08 (17) |
| Z | 8 | 4 | 4 | 4 |
| μ (mm−1) | 0.54 | 0.52 | 0.53 | 0.52 |
| Crystal size (mm) | 0.06 × 0.05 × 0.04 | 0.08 × 0.02 × 0.02 | 0.06 × 0.04 × 0.03 | 0.08 × 0.05 × 0.04 |
| Data collection | ||||
| T min, T max | 0.718, 0.746 | 0.669, 0.745 | 0.719, 0.746 | 0.832, 0.862 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 61228, 6765, 5439 | 31592, 6352, 5025 | 52953, 6732, 5995 | 55494, 7202, 6246 |
| R int | 0.053 | 0.050 | 0.031 | 0.041 |
| (sin θ/λ)max (Å−1) | 0.649 | 0.625 | 0.641 | 0.650 |
| Refinement | ||||
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.035, 0.090, 1.06 | 0.041, 0.088, 1.04 | 0.032, 0.088, 1.06 | 0.033, 0.090, 1.05 |
| No. of reflections | 6765 | 6352 | 6732 | 7202 |
| No. of parameters | 371 | 415 | 390 | 398 |
| Δρmax, Δρmin (e Å−3) | 0.35, −0.49 | 0.32, −0.41 | 0.36, −0.36 | 0.37, −0.47 |