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A novel potentially useful second harmonic generation (SHG) organometallic nonlinear optical (NLO) crystal: cadmium mercury thiocyanate bis(N-methylformamide), CdHg(SCN) 4 (C 2 H 5 NO) 2 (CMTN), has been prepared, and large high-optical-quality single crystals with dimensions up to 30 ×27 × 9 mm 3 have been grown by the temperature-lowering method. Its structural, physicochemical and optical properties are characterized by elemental analyses, X-ray powder diffraction, Fourier transform infrared and Raman spectroscopy, thermal analysis, powder SHG measurements and UV/Vis/NIR transmission. The specific heat has been determined to be 515.5 J mol −1 K −1 at 300 K. CMTN possesses good physicochemical stability up to 128.5 • C, exhibits powder SHG efficiencies 0.8 times that of urea and its UV transparency cutoff is 358 nm. By the use of the DFT/B3LYP/6-31G(d) method, the microscopic second order NLO behavior of CMTN has been investigated by computing the first-order hyperpolarizability together with that of CdHg(SCN) 4 (CMTC) and CdHg(SCN) 4 (C 3 H 8 O 2 ) (CMTG) crystals. The results have been explained based on their crystal structures.