issue contents

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

November 2015 issue

Highlighted illustration

Cover illustration: A short S...I halogen bond occurs in the cocrystal formed by di­thio­cyanato­tetra­kis­(4-vinyl­pyridine)­nickel(II) and 2,3,5,6-tetra­fluoro-1,4-di­iodo­benzene. Such halogen bonds to sulfur are significantly less common than to smaller electronegative atoms. See Serb, Merkens, Kalf & Englert [Acta Cryst. (2015), C71, 991-995].

research papers


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The crystal structure of a homoleptic CrII complex and a study of its electron density are described. The [Cr(CH3CN)6]2+ species is a high-spin d4 complex with a strong static, rather than dynamic, Jahn–Teller distortion. Topological features of the electron-density distribution are explored and linked to the observed Jahn–Teller distortion.

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The structures of a new polymorph of sulfameter, polymorph III, and of the dioxane and tetrahydrofuran solvates have been determined. The three structures are stabilized by strong N—H⋯N inter­molecular inter­actions which have been analysed using Hirshfeld surfaces.

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In the crystal structures of raffinose N-hydrates (N is a hydration number between 4 and 5), the hydrogen-bonded chain composed of two water mol­ecules and one of the –OH groups of the galactose ring (chain A) is disordered over a similar chain composed of one water mol­ecule and the –OH group (chain A′), with an occupancy ratio of (N − 4):(5 − N). Chain A is transformed to chain A′ during the dehydration of the penta­hydrate.

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The solvent-free form and the N,N-di­methyl­formamide disolvate of a bis­(thio­semicarbazide) exhibit different inter­nal symmetries and different mol­ecular conformations, and they form different types of hydrogen-bonded sheets.

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Two RuII carbonyl complexes derived from 4,5-di­aza­fluoren-9-one exhibit different modes of binding of this ligand and are of interest with regard to CO release in biological systems.

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A new coordination polymer, [Cu2(hmph)(N3)2(py)2]n (hmph is homophthalate and py is pyridine), was synthesized and characterized as having a one-dimensional chain structure composed of tetra­nuclear CuII units containing (μ1,1-N3)(μ-synsyn-COO)2 and (μ1,1-N3)2 bridges, and exhibits dominant anti­ferromagnetic behaviour.

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In two isatin (1H-indole-2,3-dione) compounds, the ring systems are planar and the bicyclic scaffolds are almost superimposable. Both crystal structures are stabilized by C—H⋯O inter­actions.

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In order to explore new metal coordination polymers and to search for new types of ferroelectrics among hybrid coordination polymers, the use of the 4-(di­methyl­amino)­pyridin-1-ium-1-acetate anion and the 1-cyano­methyl-1,4-diazoniabi­cyclo­[2.2.2]octane dication as templates for the formation of two different cadmium(II) coordination polymers was investigated.

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In two novel cocrystals of the N(7)—H tautomeric form of N6-benzoyl­adenine (BA), i.e. with 3-hy­droxy­pyridinium-2-carboxyl­ate (3HPA) and DL-tartaric acid (TA), the BA Watson–Crick face inter­acts with the 3-HPA mol­ecule in the former, while the BA Hoogsteen face inter­acts with the TA mol­ecule in the latter. Typical inter- and intra­molecular hydrogen-bonding and stacking inter­actions are observed in both crystal structures.

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A short S⋯I halogen bond occurs in the cocrystal formed by di­thio­cyanato­tetra­kis­(4-vinyl­pyridine)­nickel(II) and 2,3,5,6-tetra­fluoro-1,4-di­iodo­benzene. Such halogen bonds to sulfur are significantly less common than to smaller electronegative atoms.

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The crystal structure of the inter­metallic compound Gd3Ni7Al14 belongs to a family of two-layer structures and can be described as an assembly of inter­penetrating centred straight prisms. The close relationship with PrNi2Al and ZrNiAl is discussed.

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Weak inter­actions play a prominent role in the structural stability of di­spiro­oxo­indoles and contribute to their highly regio- and diastereoselective synthesis.

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The 1:1 pharmaceutical cocrystal of the anti­tuberculosis drug pyrazinamide (PZA) and p-amino­benzoic acid (p-ABA) has been prepared and thoroughly characterized using relevant solid-state characterization methods. Inter­estingly, the components of the cocrystal reacted in the molten state to give the corresponding carboxamide with the release of ammonia. Both crystal structures are governed by coventional O—H⋯O, N—H⋯O and N—H⋯N hydrogen-bonding inter­actions.

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In a new zinc(II) coordination polymer based on multidentate N-donor 2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole (imb) and bridging O-donor benzene-1,2-di­carboxyl­ate (bdic2−) ligands, binuclear [(Zn)2(imb)2] units are connected alternately by pairs of bridging bdic2− ligands, yielding an infinite one-dimensional chain.

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Single-crystal crystallographic analysis allowed the identification of an unexpected rearranged by-product of an Ullmann reaction as 1-(4-hex­yloxy-3-hy­droxy­phen­yl)ethanone and a possible mechanism for its formation is suggested.

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In a spiro­[pyrazolo­[1,5-c]quinazoline-5,4′-thio­chroman], prepared under very mild reaction conditions, the two nonplanar heterocyclic rings show different conformations. Hydrogen bonds of the N—H⋯S and C—H⋯π(arene) types link the mol­ecules into complex sheets.

Special and virtual issues

Acta Crystallographica Section C is planning special issues on

The Structural Chemistry of Homogeneous and Heterogeneous Catalysts

NMR Crystallography

Full details are available on the special issues page.

The latest virtual issue, featuring Coordination polymers and with an introduction by Len Barbour, was published in July 2014.

What are the 'most read' articles from the recent special issues?

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