Crystal structure of heptaaqua-7-methoxy-4'-hydroxyisoflavone-3 sulfonato-strontium(II) 7-methoxy-4' -hydroxyisoflavone-3' -sulfonate hexahydrate, [Sr(H2O)7(C16H11O4SO3)][C16H11O4SO3] · 6H2O

X.-B. Wang, Z.-T. Zhang
2005 Zeitschrift für Kristallographie - New Crystal Structures  
C32H48O27S2S1·, triclinic, PI (no. 2), a = 10.220(8) A, b = 13.83(1) A, c = 16.36(1) A, a = 92.44(1)°, ß = 95.63(1)°,γ = 111.05(1)°, V= 2139.8 A 3 , Z= 2, R gt (F) = 0.054, wRreffF 1 ) = 0.121, T= 298 K. Source of material 7-Methoxy-4'-hydrogenisoflavone (1.0 g) was slowly added to sulfuric acid (98 %, 10 mL) with stirring. The mixture was heated at 333 Κ for 0.5 h. After being cooled at room temperature, the mixture was added into an aqueous solution of saturated sodium chloride (200 mL),
more » ... less precipitate began to occur. 4 h later, the precipitate was filtered and washed with saturated sodium chloride solution until the pH of filtrate was 7. An aqueous solution of S1CI2 · 6H2O (10 %, 5 mL) was mixed with the precipitate (0.5 g) in water (10 mL) and the title compound was obtained after 24 h. Colorless prism-like crystals suitable for X-ray analysis were obtained by slow evaporation from water at room temperature in 76 % yield. Experimental details While the hydrogen atoms bound to carbon atoms were fixed using rigid body model, all aqua or water Η atoms were found from Fourier difference maps and refined freely. The Nparam/Ngt ratio was relatively small due to the poor quality of the crystals. Discussion The crystal structure of the title compound consists of three fundamental units: a metal cation coordinated by seven water molecules and a C16H11O4SO3 ligand, a C16H11O4SO3anion and six lattice water molecules. Strontium(II) is eight coordinated and the coordinated atoms are all oxygen atoms, of which only one oxygen atom is 05 from the CieHi 1O4SO3 ligand, the other seven are
doi:10.1524/ncrs.2005.220.14.233 fatcat:hp64tjnwnfh2hpiibc63kdhnqm