STRUCTURE OF C36H52CL6INN3O14 DETERMINED BY NONLINEAR LEAST-SQUARES

Tris(triethylammonium) ihydroxy-3,5-cyclohexadiene-1,2-dionato(2-)]ind ium dihydrate, [C6H16N]3[In(C6Cl2O4)3].2H2O, M(r) = 1078.36, orthorhom bic, Pbcn, a = 26.639 (4), b = 16.667 (2), c = 10.538 (2) angstrom, V = 4678.6 (5) angstrom, Z = 4, D(x) = 1.540 g cm-3, lambda(Mo Kalpha) = 0.70926 angstrom, mu = 0.9087 mm-1, F(000) = 2208, room temperature, final R(F) = 0.061 for 2551 reflections. The structure could only be d etermined using least-squares with the Levenberg-Marquardt algorithm, including the second derivatives of the structure factors. A refinemen t with standard least-squares stopped at an R-value of 16%, but showed stability with the Levenberg-Marquardt result.