Syntheses and Crystal Structures of [Na（H2O）]（C17H13O6SO3）·2H2O and [Ni（H2O）6]（C17H13O6SO3）2·4H2O

Two hydrates of sodium 5,7-dihydroxy-6,4'-dimethoxyisoflavone-3'-sulfonate ([Na(H2O)](C17H13O6SO3)·2H2O，1） and nickel 5,7-dihydroxy-6,4'-dimethoxyisoflavone-3'-sulfonate ([Ni(H2O)6](C17H13O6SO3)2·4H2O, 2) were synthesized and characterized by IR, ^1H NMR and X-ray diffraction analyses. The hydrate 1 crystallizes in the monoclinic system, space group P2(1) with a=0.8201(9) nm, b=0.8030(8) nm, c=1.5361(16) nm, β= 102.052(12)°, V=0.9893(18) nm^3, Dc= 1.579 g/cm^3, Z=2, u=0.252 nm^-1, F(000)=488, R=0.0353, wR=0.0873. The hydrate 2 belongs to triclinic system, space group P-1 with a=0.7411(3) nm, b=0.8333(3) nm, c=1.7448(7) nm, a=86.361(6)°, β=86.389(5)°, γ=88.999(3)°, V=1.0731(7) nm^3, Dc= 1.587 g/cm^3, Z= 1, u= 0.649 mm^-1, F(000)=534. In the structure of 1, the sodium cation is coordinated by six oxygen atoms and two adjacent ones are bridged by three oxygen atoms to form an octahedron chain. The C-H…π hydrogen bonds exist between two isoflavone molecules in the structure of 2. Meanwhile, hydrogen bonds in two compounds, link themselves to assemble two three-dimensional network structures, respectively.