ABSTRACT In the title compound, [Co(C(12)H(9)N(2)O(2)S)(2)(H(2)O)(4)], the Co(II) ion, lying on an inversion center, has an octa-hedral coordination involving two N atoms of two 4-(pyrazin-2-ylsulf-anylmeth-yl)benzoate ligands and four water mol-ecules. In the crystal, O-H⋯O hydrogen bonds between the coordinated water mol-ecules and uncoordinated carboxyl-ate O atoms, and weak π-π inter-actions [centroid-centroid distance = 4.105 (2) Å] between the benzene and pyrazine rings lead to a three-dimensional supra-molecular network.
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Article: A short history of SHELX[Show abstract] [Hide abstract]
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 · 2.07 Impact Factor
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ABSTRACT: The title one-dimensional chain nickel(II)-disulfide complex, [Ni(C14H8O4S2)(C5H5N)2(H2O)]n, has each Ni(II) cation coordinated by two N atoms from two pyridine ligands, three carboxylate O atoms from two different dithiodibenzoate ligands and one O atom from a coordinated water molecule, in a distorted octahedral coordination geometry. Each dithiodibenzoate ion links two Ni(II) cations through its carboxylate O atoms, making the structure polymeric. Hydrogen-bond interactions between two shoulder-to-shoulder chains lead to the formation of a ladder-like structure.Acta Crystallographica Section C Crystal Structure Communications 10/2004; 60(Pt 9):m443-4. DOI:10.1107/S0108270104017469 · 0.54 Impact Factor
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ABSTRACT: A novel tubular coordination network [Zn(spcp)(OH)] (spcp = 4-sulfanylmethyl-4'-phenylcarboxylate pyridine) with a modest SHG activity based on two types of homo-chiral helices was synthesized and characterized.Chemical Communications 11/2003; DOI:10.1039/B308007B · 6.72 Impact Factor