Crystal system: monoclinic
| a: | 12.552 Å |
| b: | 8.7614 Å |
| c: | 8.6441 Å |
| α: | 90° |
| β: | 97.99399998° |
| γ: | 90° |
Starting materials: PbI2, HI(47%), ethanol amine (HOC2H4NH2)
Product: Yellow crystals
Description: PbI2 (0.434 mmol; 0.2 g) was dissolved in 2 mL HI solution. Then HOC2H4NH2 (0.798 mmol; 0.036 g) was added and was dissolved by refluxing for 12 hours. It is assumed that there was a substitution reaction that took place where the amine had an alcohol group substituted with an iodide atom. The solution was then cooled at 2 degrees Celsius per hour to room temperature, causing yellow crystals to precipitate.
Method: Single-crystal X-ray diffraction
Description: A Bruker SMART 1K CCD area detector diffractometer using Mo Kalpha radiation was used to measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.
Code: FHI-aims
Level of theory: Density Functional Theory (DFT)
Exchange-correlation functional: PBE-TS
K-point grid: 4X5X5
Level of relativity: atomic ZORA
Basis set definition: intermediate