Crystal system: triclinic
| a: | 39.01481456 Å |
| b: | 12.09647627 Å |
| c: | 12.22481263 Å |
| α: | 90.0346079° |
| β: | 91.076978° |
| γ: | 90.03861881° |
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
Level of relativity: with spin-orbit coupling
Comment: Using the experimental structure of AE4TPbBr4 [1], also in Dataset ID 217. Replace the Br atoms with I. Refer to SI Part IX for more details. [1] D. B. Mitzi, K. Chondroudis, and C. R. Kagan, Inorg. Chem. 38, 6246 (1999).
Crystal system: monoclinic
| a: | 38.84434126 Å |
| b: | 12.39187348 Å |
| c: | 12.17781739 Å |
| α: | 89.98781768° |
| β: | 89.58823701° |
| γ: | 90.0692388° |
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
Level of relativity: with spin-orbit coupling
Comment: Based on the experimental structure of AE4TPbBr4 [1], also in Dataset ID 217. [1] D. B. Mitzi, K. Chondroudis, and C. R. Kagan, Inorg. Chem. 38, 6246 (1999).
Crystal system: monoclinic
| a: | 38.779 (±0.003) Å |
| b: | 6.0863 (±0.0005) Å |
| c: | 12.3306 (±0.001) Å |
| α: | 90° |
| β: | 92.271 (±0.004)° |
| γ: | 90° |
Starting materials: PbI2 (99.999% trace metal basis), HI (57 wt. % in H2O, with hypophosphorous acid as stabilizer, assay 99.95%), N,N-Dimethylformamide (anhydrous, 99.8%, Sigma-Aldrich), 2-butanol (99.5%, VWR International)
Product: Orange crystals
Description: Synthesize AE4T·HI in the lab. References [1-3] Dissolve 2 mg PbI2 and 3 mg AE4T·HI in 0.7 ml DMF with a drop of HI. Then, layer 2 ml 2-butanol on top of the solution (SI Figure S8a). In the experiment, the target crystals came out after several days (Figure S8b).
Comment: References: [1] H. Muguruma, T. Saito, A. Hiratsuka, I. Karube, and S. Hotta, Langmuir 12, 5451 (1996). [2] H. Muguruma, T. Saito, S. Sasaki, S. Hotta, and I. Karube, J. Heterocyclic Chem. 33, 173 (1996). [3] H. Muguruma, K. Kobiro, and S. Hotta, Chem. Mater. 10, 1459 (1998).
Method: Single crystal X-ray diffraction
Description: Bruker D8 ADVANCE Series II at room temperature.
Comment: The unit cell parameters determined from this data are a = 38.779(3) °A, b = 6.0863(5) °A, c = 12.3306(10) °A, beta = 92.271(4) °, V = 2908.0(4) °A