Crystal system: monoclinic
| a: | 10.631 (±0.003) Å |
| b: | 9.199 (±0.003) Å |
| c: | 9.207 (±0.003) Å |
| α: | 90° |
| β: | 93.057 (±0.006)° |
| γ: | 90° |
Starting materials: PbI2, HI(47%), propanolamine (HOC3H6NH2)
Product: Red crystals
Description: PbI2 (0.495 mmol; 0.228 gm) was dissolved in 1 mL HI solution. Then HOC3H6NH2 (1.70 mmol; 0.128 g) was added and was dissolved by refluxing the solution for one hour at 90 degrees Celsius. Red crystals were then grown by cooling the solution at 2 degrees per hour to -7 degrees.
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.
Crystal system: monoclinic
| a: | 10.631 Å |
| b: | 9.199 Å |
| c: | 9.207 Å |
| α: | 90° |
| β: | 93.05700001° |
| γ: | 90° |
Starting materials: PbI2, HI(47%), propanolamine (HOC3H6NH2)
Product: Red crystals
Description: PbI2 (0.495 mmol; 0.228 gm) was dissolved in 1 mL HI solution. Then HOC3H6NH2 (1.70 mmol; 0.128 g) was added and was dissolved by refluxing the solution for one hour at 90 degrees Celsius. Red crystals were then grown by cooling the solution at 2 degrees per hour to -7 degrees.
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