Crystal system: monoclinic
| a: | 17.4586 Å |
| b: | 9.2513 Å |
| c: | 8.586403313 Å |
| α: | 90° |
| β: | 103.2228064° |
| γ: | 90° |
Starting materials: 2-Aminoheptane (1-Me-ha, 99%), hydriodic acid (HI) solution (57 wt%, stabilized, 99.95%), PbI2
Product: Clear light orange plate-like crystals
Description: 1Me-ha∙HI salt was synthesized by adding a stoichiometric volume of HI into 2-Aminoheptane in a cold water bath, evaporating water at 150 ˚C on a hot plate and vacuum drying at 150 ˚C at 40 mtorr for a week. Thin plate-like (1-Me-ha)2PbI4 crystals were grown by adding stoichiometric amounts of PbI2 (0.25 mmol) and 1-Me-ha∙HI (0.5 mmol) to a solution of 0.5 mL HI solution and 0.5 mL methanol followed by slow evaporation of the solution over a week. The crystals were filtered and washed with ethyl ether.
Method: Single crystal X-ray Diffraction
Description: Data were collected using Bruker D8 ADVANCE Series II diffractometer using Mo Kα radiation (= 0.71073 Å).
Code: FHI-aims
Level of theory: Density Functional Theory (DFT)
Exchange-correlation functional: PBE-TS
K-point grid: 3X5X5
Level of relativity: atomic ZORA
Basis set definition: intermediate