issue contents

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

March 2014 issue

Highlighted illustration

Cover illustration: A space-filling representation of the two-dimensional layer in {[Ni(L)2(bpy)(H2O)2]·H2O}n (L is 4-{[(1-phenyl-1H-tetra­zol-5-yl)sulfan­yl]meth­yl}benzoate and bpy is 4,4'-bi­pyridine), constructed via inter­chain hydrogen bonds and C-H...[pi] inter­actions. Different chains are shown in different colours. See Geng, Zhang, Wang, Zhang & Sun [Acta Cryst. (2014), C70, 267-271].

research papers


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X-ray diffraction led to the discovery of an unexpected tetra­zine ligand hydrogenation when the ligand is attached to a reducing V center. Density functional theory calculations were used to map out the relative stability of different H-atom locations and revealed the observed product to have an open-shell singlet electronic structure. [This paper is associated with the special issue on Special issue on Interplay of crystallography, spectroscopy and theoretical methods for solving chemical problems (Guest Editors: Larry Falvello and Alberto Albinati) published in December 2013.]

inorganic compounds


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The directionality of (Al,Si)O4 tetra­hedra within six-membered rings (S6R) could not be defined in disordered kalsilite, i.e. equal probability for U or D directionality [free apex pointing up (U) or down (D)] of (Al,Si)O4 tetra­hedra is established. In ordered kalsilite, S6R of (Al,Si)O4 tetra­hedra are characterized with the UDUDUD sequence of the directionality of the tetra­hedra.

metal-organic compounds


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The hexa­fluorido­phosphate, tri­fluoro­methane­sulfonate, tetra­chlorido­aurate and hydrated bromide salts of 2-phenyl-1,10-phenanthrolin-1-ium are reported, together with the gold(III) and copper(II) complexes of 2-phenyl-1,10-phenanthroline, and the 2-(phenanthrolin-2-yl)phenyl complex of palladium(II).

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A one-dimensional nickel coordination polymer incorporating 4-{[(1-phenyl-1H-tetra­zol-5-yl)sulfan­yl]meth­yl}benzoate and 4,4′-bi­pyridine ligands has an Ni⋯Ni separation of 11.361 (1) Å. The fishbone-like chains are linked by O—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds and π–π stacking inter­actions to form a three-dimensional supra­molecular architecture.

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The first cobalt(II) complexes involving N,N′-disubstituted 4,4′-bi­pyrazole tectons reveal the relatively poor coordination ability of the ligand, resulting in a Co–pyrazole coordination ratio of only 1:2.

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The title zinc(II) complex, prepared by the reaction of Zn(OAc)2·2H2O with 2,2′-(diazene-1,2-diyl)di­benzoic acid and 1,2-bis­(pyridin-4-yl)ethene in MeOH/H2O at 393 K, possesses a three-dimensional framework with a 4664 topology. Powder X-ray diffraction and solid-state photoluminescent properties were also measured.

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Partial oxidation of a di­phenyl­phosphanyl group to a di­phenyl­phosphoryl group leads to a 0.55:0.45 cocrystal. The P=O distance [1.344 (4) Å] is the shortest observed for (di­phenyl­phosphoryl)­ferrocene compounds.

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CuII atoms exhibit different octa­hedral coordination geometries in two crystallographically independent one-dimensional chains. Extensive hydrogen bonding is observed among perchlorate anions, water mol­ecules and N-(4-methyl­pyrimidin-2-yl)pyrazin-2-amine ligands, and the one-dimensional chains are further linked to form a three-dimensional structure through inter­chain O—H⋯O and N—H⋯O hydrogen-bonding inter­actions.

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A new inorganic–organic hybrid zinc phosphite features an unusual (3,4)-connected two-dimensional inorganic zinc–phosphite layer with organic piperidin-1-ium-4-carboxyl­ate ligands appended to the sheets and protruding into the inter­layer region.

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A one-dimensional silver(I) coordination polymer based on an asymmetric μ3-bridging flexible carboxyl­ate ligand is reported. The structure displays intrachain π–π contacts and in addition forms a three-dimensional supramolecular framework. Thermogravimetric analysis and fluorescence spectroscopy reveal good thermal stability and a strong green luminescence at room temperature.

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The influence of nonpiperidine ligands on the mol­ecular structure and crystal packing of three cis-di­chlorido­platinum(II) complexes bearing piperidine and amine ligands has been investigated by X-ray diffraction.

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A novel two-dimensional cobalt(II) complex, composed of one-dimensional twisted pair-like {[Co(2,5-PDC)2]2−}n chains interlinked by cationic [Co(H2O)4]+ units, is extended into a three-dimensional supra­molecular structure by hydrogen bonding involving uncoordinated water mol­ecules.

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A bimolecular copper(II) structure contains nine symmetry-independent mol­ecules expressed in simplest mol­ecular form as 6[Cu4Cl6O(C4H8O)3(H2O)·2(C4H8O)]:3Cu4Cl6O(C4H8O)4. The compound exhibits a supercell (smaller than the unit cell based on weak reflections) structure due to pseudotranslational symmetry.

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The monoclinic P21/n crystal structure of complexes of GaCl3 and GaBr3 with 2,2′:6′,2′′-terpyridine (terpy) were determined using single-crystal X-ray diffraction. It is shown that the Ga—N distances in GaCl3(terpy) and GaBr3(terpy) are similar within experimental error.

organic compounds


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The hydrogen-bonded two- and three-dimensional polymeric structures in the ammonium salts of 3,5-di­nitro­benzoic acid, 4-nitro­benzoic acid and 2,4-di­chloro­benzoic acid involve cation–anion N—H⋯O hydrogen-bonded cyclic associations. The presence or absence of the ring-stacking and ring-laddering models for ammonium carboxyl­ate structures is also tested particularly with respect to the hydrated examples.

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In the asymmetric unit of an ammonium phosphanyl­thio­ate salt, a cation–anion heterodimer is formed through an inter­molecular N—H⋯O hydrogen bond. Packing through N—H⋯O and N—H⋯S hydrogen bonds is responsible for the high melting point.

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The first noncentrosymmetric polymorph of 4-amino­benzoic acid (PABA) is described. The two crystallographically independent PABA mol­ecules form pseudocentrosymmetric O—H⋯O hydrogen-bonded dimers that are further linked by N—H⋯O hydrogen bonds into a three-dimensional network.

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The zwitterion of L-phenyl­alanine was characterized using synchrotron X-rays. It crystallized in the monoclinic space group P21 with four mol­ecules in the asymmetric unit. The 0.62 Å resolution structure was obtained in the same configuration as that assumed to be adopted in the self-assembly of nanotubes.

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In three 5-acetyl-11-ethyl-6,11-di­hydro-5H-dibenzo[b,e]azepine-6-carb­oxy­lic acids, which differ only in the presence of zero, one or two methyl substituents in one of the aryl rings, the hydrogen-bonded supra­molecular aggregation is, respectively, two-, one- and three-dimensional.

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A bipyridinediium propenide salt forms complex hydrogen-bonded sheets in which each cation acts as a sixfold donor of C—H⋯N hydrogen bonds and each anion acts as a threefold acceptor.

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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