Abstract
Correction for ‘Thorium amidates function as single-source molecular precursors for thorium dioxide’ by Mark D. Straub et al., Chem. Commun., 2021, 57, 4954–4957, https://doi.org/10.1039/D1CC00867F.
The single crystal X-ray crystallographic data for Th(ITA)4 (ITA = N-tert-butylisobutyramidate) has been reanalysed using a P21/n unit cell. The structure of Th(ITA)4 displayed full-molecule disorder when solved in the space group C2/m, as originally reported. However, revisiting the same single crystal X-ray crystallographic data showed a weaker P21/n supercell containing an ordered arrangement of the ligands. The supercell was overlooked previously due to the strength of the heavy atoms in the crystal. The revised X-ray crystal structure of Th(ITA)4 is shown in Fig. 1, with associated bond metrics and crystallographic data given in Tables 1 and 2. This change to the model of the X-ray structural data does not impact any other aspects of the data or conclusions reported previously.
Fig. 1. X-ray crystal structure of 1 with 50% probability ellipsoids. Hydrogen atoms and structural disorder are omitted for clarity.
Selected atomic distances (Å) and angles (°) for Th(ITA)4.
| Th1–O1 | 2.361(3) | C3–O3 | 1.305(6) |
| Th1–O2 | 2.416(3) | C4–O4 | 1.308(5) |
| Th1–O3 | 2.424(3) | C1–N1 | 1.299(5) |
| Th1–O4 | 2.356(3) | C2–N2 | 1.309(7) |
| Th1–N1 | 2.565(4) | C3–N3 | 1.310(7) |
| Th1–N2 | 2.557(5) | C4–N4 | 1.312(6) |
| Th1–N3 | 2.557(5) | O1–C1–N1 | 115.9(4) |
| Th1–N4 | 2.536(4) | O2–C2–N2 | 116.0(5) |
| C1–O1 | 1.312(5) | O3–C3–N3 | 116.7(5) |
| C2–O2 | 1.306(6) | O4–C4–N4 | 115.6(4) |
Crystallographic details and refinement metrics for Th(ITA)4.
| Chemical formula | C32H64N4O4Th |
| Formula weight | 800.91 |
| Color, habit | Colorless, block |
| Crystal system | Monoclinic |
| Space group | P21/n |
| a (Å) | 8.8073(4) |
| b (Å) | 24.7927(11) |
| c (Å) | 17.2472(7) |
| α (°) | 90 |
| β (°) | 94.9595(16) |
| γ (°) | 90 |
| V (Å3) | 3751.9(3) |
| Z | 4 |
| Density (g cm−3) | 1.418 |
| F(000) | 1624.0 |
| Radiation type | Synchrotron |
| Radiation wavelength | (λ = 0.7288 Å) |
| μ (mm−1) | 4.275 |
| Crystal size (mm) | 0.18 × 0.10 × 0.09 |
| Meas. refl. | 11 511 |
| Indep. refl. | 6998 |
| Obsvd. [I > 2σ(I)] refl. | 6998 |
| R int | 0.0422 |
| Final [I ≥ 2σ(I)] R indices | R 1 = 0.0313 |
| wR2 = 0.0660 | |
| Goodness-of-fit | 1.047 |
| CCDC | 2377153 |
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.