The crystal and molecular structure of (p-terephthalato)bis[ (N-(2-(diethylamino)ethyl)salicylidenaminato)copper-(11)-water-methanol, [ C U~( S~~N E~~)~( C~H~~~) ]~H~~~C H~~H ,where SalNEtz = N-(2-(diethylamino)ethyl)-salicylidenaminate, has been determined by single-crystal X-ray analysis. The compound crystallizes in the monoclinic system, space group P21/c, with a = 7.379(1) A, b = 7.546(2) A, c = 33.783(6) A, and 8-100.40(1)0. In the molecular structure of this centrosymmetric compound the two equivalent copper(I1) ions are bridged by the terephthalato ligand coordinated in an amphimonodentate mode. The local geometry around both copper(I1) ions is square planar, whereas two noncoordinated molecules, namely a water and a methanol molecule, are also present.The fitting of the variable-temperature magnetic susceptibilitiy data to the HDVV (H = 2&$), S1 = Sz = spin exchange model yields a 2Jvalue of 0.6 cm-l. The results of extended Huckel calculations on a model compound are consistent with the existense of accidental orthogonality between the magnetic orbitals.
It is shown that the use of the Schro È dinger equation may lead to the ab initio determination of the positions of the nuclei in a crystal, given a limited number of diffracted-beam intensities. In particular, it is shown that an extremely simpli®ed Schro È dinger equation in physical momentum space provides a suf®ciently sound theoretical basis to develop an algorithm using diffraction data alone. This algorithm has been tested with a known 41 atom crystalline structure (not including hydrogen atoms) in space group P1. The extracted information is suf®cient to determine the positions of all atoms. In addition, theoretical developments relevant to the connection between momentum space in quantum mechanics and diffraction theory have been formulated.
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