Acta Crystallographica Section E Structure Reports Online (Impact Factor: 0.35). 04/2010; DOI: 10.1107/S160053681001127X/bx2273Isup2.hkl
Source: DOAJ


The ZnII atom in the title compound, [ZnCl2(C13H20N2O2)], is four-coordinated by the imine N and phenolate O atoms of the zwitterionic Schiff base ligand, and by two choride ions in a distorted tetrahedral coordination. In the crystal structure, molecules are linked through intermolecular N—H...O and N—H...Cl hydrogen bonds along [010].

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    ABSTRACT: An account is given of the development of the SHELX system of computer programs from SHELX-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in SHELX, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long. SHELXL is the most widely used program for small-molecule refinement and SHELXS and SHELXD are often employed for structure solution despite the availability of objectively superior programs. SHELXL also finds a niche for the refinement of macromolecules against high-resolution or twinned data; SHELXPRO acts as an interface for macromolecular applications. SHELXC, SHELXD and SHELXE are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for high-throughput phasing. This paper could serve as a general literature citation when one or more of the open-source SHELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
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    ABSTRACT: In the title mononuclear zinc(II) complex, [ZnCl2(C14H20N2O)]·H2O, the ZnII atom is four-coordinated by the phenolate O and imine N atoms of the Schiff base ligand and by two Cl atoms in a tetra­hedral geometry. In the crystal structure, O—H⋯Cl, O—H⋯O and N—H⋯O hydrogen bonds involving the water mol­ecules bridge adjacent complexes into a ladder-like structure running along the c axis.
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