Using chiral amino acids as terminal ligands, colorless crystals of Cd(SCN)(l-CHNO)(HO)·0.5CHOH () and Cd(SCN)(l-CHNO) () were obtained by a solvent evaporation method. Compound has a layered structure with a moderate second harmonic generation (SHG) efficiency (0.2 × KHPO) and a large birefringence (0.301 at 546 nm). Compound features a molecular structure with a strong SHG efficiency (2.67 × KHPO) and a wide band gap (4.84 eV). Theoretical calculations were performed to elucidate the origin of the large SHG response of compound .
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