Synthesis and Crystal Structure of an Inclusion Compound Mn（SCN）₂（H₂O）₄·2C₆H₁₂N₄

【Abstract】 A mononuclear manganese complex Mn(SCN)2(H2O)4?2C6H12N4 (C14H32O4N10MnS2, C6H12N4 = hexamethylenetetramine) has been synthesized. The molecular and crystal structures were determined by single-crystal X-ray diffraction. The crystal is of tetragonal, space group P42/mnm with a = 9.5591(7), b = 9.5591(7), c = 13.8253(15) ?, V = 1263.31(19) ?3, Z = 2, Mr = 523.56, Dc = 1.376 g/cm3, μ = 0.727 mm-1, F(000) = 550, Rint = 0.0302, T = 293(2) K, R = 0.0380 and wR = 0.1184 for 549 observed reflections with I > 2σ(I). In the crystal the manganese atom is six-coordinated by two nitrogen atoms from isothiocyanato anion and four oxygen atoms from water molecules, completing an octahedral geometry. Hexamethylenetetramine molecules are included in the lattice and connected to Mn(SCN)2(H2O)4 by hydrogen bonding and S…S interac- tions to form a three-dimensional supramolecular architecture.更多还原