Neutron diffraction study of sodium 1-pyrrolidinecarbodithioate dihydrate

Na[S2CN(CH2)4].2H2O, Msub(r) = 205.3, monoclinic, P21/a, a = 12.121(4), b = 5.789(1), c = 14.008(2) A, β = 98.58(2)0, V = 971.8(9) A3, Z = 4, Dsub(x) = 1.407 g cm-3, lambda = 1.210 A, R = 0.069, Rsub(w) = 0.082 for 1132 observed reflexions. The 1-pyrrolidinecarbodithioate ion has two short intramolecular H...S contacts, 2.85(1) and 2.84(2) A, somewhat shorter than the expected van der Waals distance. The S atoms and the water molecules form S...H-O hydrogen bonds. The S...H and S...O distances are in the range 2.22(1)-2.36(1) and 3.209(9)-3.308(9) A, respectively. From a literature survey of O-H...S (O-D...S) bonds studied with neutron diffraction it is concluded that these hydrogen bonds have no detectable effects on the O-H distances. (Auth.)