Abstract: | Two hydrates of sodium 5,7‐dihydroxy‐6,4′‐dimethoxyisoflavone‐3′‐sulfonate (Na(H2O)J(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, 'H NMR and X‐ray diffraction analyses. The hydrate 1 crystallizes in the mono‐clinic 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) nm3, D,= 1.579 g/cm3, Z=2, μ=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, α= 86.361(6)°, β=86.389(5)°, γ= 88.999(3)°, V=1.0731(7) nm3, D,=1.587 g/cm3, Z=1, μ=0.649 m?1, F(000)= 534. In the structure of 1, the sodium cation is coordinated by six oxygen atom and two adjacent ones are bridged by three oxygen atoms to form an octahedron chain. The C? H…?… 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. |