Redetermination of the crystal structure of potassium peroxodisulfate (K2S2O8)

The crystal structure of potassium peroxodisulfate was determined. The crystals are triclinic, a = 5.115(1), b = 7034(2), c = 5.505(1) Angstrom, alpha = 106.32(2), beta = 90.18(2), gamma = 106.12(2)degrees, V-cell = 181.90(7) Angstrom(3), space group P (1) over bar, Z = 1, d(calc) = 2.468 g/cm(3) ["Syntex P2(1)," gamma CuKalpha, 994 reflections measured in a whole sphere to 2 theta(max) = 114 degrees including 496 independent reflections (R-int = 0.0571), R(F) = 0.0391, wR(F-2) = 0.0933 for 486 F-hkl > 4 sigma(F)]. An absorption correction (mu = 171.37 cm(-1)) was applied taking into account the shape and size of the crystal using data about face indices. The representativity of the single crystal was proven by comparing the experimental and calculated diffractograms. The geometrical characteristics of S2O82-: S-O 1.645(2), S = O 1.421(3)-1.429(2), O-O 1.495(5) Angstrom, S-O-O 106.2(2)degrees.