Syntheses and crystal structures of [Na(H2O)](C17H13O6SO3)* 2H2O and [NKH2O)6]C17H13O6SO3)2*H2O

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.