Acta Crystallographica Section E Structure Reports Online (Impact Factor: 0.35). 04/2012; 68(Pt 4):m469-70. DOI: 10.1107/S1600536812009919
Source: PubMed


In the monomeric title complex, [Cu(C(4)H(5)O(2))(2)(C(8)H(11)N)(2)], the Cu(II) atom lies on a centre of inversion. Its coordination by two substituted pyridine ligands and two carboxyl-ate anions leads to a slightly distorted trans-CuN(2)O(2) square-planar geometry. The dihedral angle between the mean planes of the pyridine (py) ring and the carboxyl-ate group is 74.71 (7)°. The dihedral angles between the planar CuN(2)O(2) core and the py ring and carboxyl-ate plane are 67.72 (5) and 89.95 (5)°, respectively. Based on the refined C=C and C-C bond lengths, the terminal =CH(2) and -CH(3) groups of the carboxyl-ate anion may be disordered, but the disorder could not be resolved in the present experiment. Several intra-molecular C-H⋯O inter-actions occur. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, generating chains propagating in [100].

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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.
    Acta Crystallographica Section A Foundations of Crystallography 02/2008; 64(Pt 1):112-22. DOI:10.1107/S0108767307043930 · 2.31 Impact Factor
  • APEX2, SAINT and SADABS. .

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