Crystal system: monoclinic
| a: | 11.80550003 Å |
| b: | 8.45090008 Å |
| c: | 9.026200291 Å |
| α: | 90° |
| β: | 107.0729981° |
| γ: | 90° |
Starting materials: 1,6-diaminohexane (98%), hydriodic acid (HI, 57% w/w in water and stabilized with 1.5% hypophosphorous acid), lead iodide (PbI2, 99.999%)
Product: block-like crystals
Description: 1 mol 1,6-diaminohexane was mixed with 2 mol equivalents of HI and was stirred for 2 hours in an ice bath. The resulting salt was recovered by evaporation of the solvent and washing with diethyl ether. PbI2 (2 mol equivalents) was dissolved in 4 mL HI. Diammonium iodide salt (1 mol equivalent) was dissolved in 3 mL HI. The two solutions were mixed and stirred at 90 degrees C for 1 hour and half of the solvent was evaporated. The stirring was stopped and the temperature was gradually decreased (5 degrees C/hour) to −10 °C.
Method: Single crystal X-ray crystallography
Description: Data were collected using a Bruker APEXII diffractometer (MoKα radiation), equipped with a CCD detector.
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