See all entries for this property (2 total)
Crystal system: orthorhombic
| a: | 29.28919983 Å |
| b: | 8.69239998 Å |
| c: | 8.70199966 Å |
| α: | 90° |
| β: | 90° |
| γ: | 90° |
Starting materials: S-2-MeBA, PbI2, HI, dimethylformamide (DMF), dichloromethane (DCM), ethyl ether
Product: yellow flaky single crystals (S-2-MeBA)2PbI4
Description: Add (S-2-MeBA) (0.25 mmol) and PbI2 (0.125 mmol) to 0.8 mL of an aqueous HI solution. Obtain a clear solution at 95 degrees Celsius, then cool to room temperature at a rate of 2 degrees Celsius per hour. The cooling process yields about 0.07 grams of (S-2-MeBA)2PbI4 crystals. Then, dissolve 0.03 g of the obtained crystals in dimethylformamide (DMF) (0.8 mol/L) in a small uncovered vial, and place it in a larger vial holding dichloromethane (DCM). Over a week-long period, the DCM vapors diffuse into the vial with the DMF solution and produce yellow flaky single crystals ((S-2-MeBA)2PbI4) as well as S-2-MeBA salt, light-yellow needle-shaped crystals. The crystals were filtered, washed with ethyl ether, and vacuum-dried. The (S-2-MeBA)2PbI4 crystals can be separated from the salt crystals under a microscope, and they were then used for single-crystal X-ray diffraction (SC-XRD).
Method: Single-crystal X-ray diffraction (SC-XRD)
Description: A Rigaku XtaLAB Synergy-S diffractometer using Mo Kα radiation (λ = 0.71073 Å) and functioning at 50 kV and 30 mA gathered data on (S-2-MeBA)2PbI4 crystals at room temperature (298 K). Data was also collected at 100 K, incorporating an 800 Series Cryostream Cooler. CrysAlisPro performed peak hunting, data reduction, and numerical absorption correction. SHELXS direct methods and SHELXL least-squares method solved crystal structures. PLATON’s ADDSYM tool analyzed the symmetry of full and isolated inorganic structures (default tolerance values and distance criteria).
Code: FHI-aims
Level of theory: Density Functional Theory (DFT)
Exchange-correlation functional: PBE-TS
K-point grid: 2X5X5
Level of relativity: atomic ZORA
Basis set definition: intermediate
See all entries for this property (2 total)
Crystal system: orthorhombic
| a: | 29.28919983 Å |
| b: | 8.692399979 Å |
| c: | 8.701999664 Å |
| α: | 90° |
| β: | 90° |
| γ: | 90° |
Starting materials: S-2-MeBA, PbI2, HI, dimethylformamide (DMF), dichloromethane (DCM), ethyl ether
Product: yellow flaky single crystals (S-2-MeBA)2PbI4
Description: Add (S-2-MeBA) (0.25 mmol) and PbI2 (0.125 mmol) to 0.8 mL of an aqueous HI solution. Obtain a clear solution at 95 degrees Celsius, then cool to room temperature at a rate of 2 degrees Celsius per hour. The cooling process yields about 0.07 grams of (S-2-MeBA)2PbI4 crystals. Then, dissolve 0.03 g of the obtained crystals in dimethylformamide (DMF) (0.8 mol/L) in a small uncovered vial, and place it in a larger vial holding dichloromethane (DCM). Over a week-long period, the DCM vapors diffuse into the vial with the DMF solution and produce yellow flaky single crystals ((S-2-MeBA)2PbI4) as well as S-2-MeBA salt, light-yellow needle-shaped crystals. The crystals were filtered, washed with ethyl ether, and vacuum-dried. The (S-2-MeBA)2PbI4 crystals can be separated from the salt crystals under a microscope, and they were then used for single-crystal X-ray diffraction (SC-XRD).
Method: Single-crystal X-ray diffraction (SC-XRD)
Description: A Rigaku XtaLAB Synergy-S diffractometer using Mo Kα radiation (λ = 0.71073 Å) and functioning at 50 kV and 30 mA gathered data on (S-2-MeBA)2PbI4 crystals at room temperature (298 K). Data was also collected at 100 K, incorporating an 800 Series Cryostream Cooler. CrysAlisPro performed peak hunting, data reduction, and numerical absorption correction. SHELXS direct methods and SHELXL least-squares method solved crystal structures. PLATON’s ADDSYM tool analyzed the symmetry of full and isolated inorganic structures (default tolerance values and distance criteria).