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Journal logoSTRUCTURAL
ISSN: 2053-2296

July 2017 issue

Highlighted illustration

Cover illustration: A series of three iron complexes ligated by the pyrrole-based 2,5-bis­[(diiso­propyl­phosphan­yl)meth­yl]pyrrolide (PNpyrP) pincer ligand are described. These complexes are possible precursors to new iron catalysts. See Holland, Oliver & Iluc [Acta Cryst. (2017), C73, 569-574].

research papers

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This work demonstrates that flexible di­carboxyl­ate ligands can be employed with CuII ions and linear N,N′-donor ligand systems to produce a two-dimensional wave-like network coordination polymer. The two-dimensional layers are expanded into a three-dimensional supra­molecular structure through inter­molecular O—H⋯O and C—H⋯O hydrogen bonds.

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The first X-ray diffraction study of an (R1NH)P(O)(NH)2X di­aza­phosphole oxide (R1 and X are hydro­carbon groups) reveals that each mol­ecule is connected with four neighbouring mol­ecules through (N—H)2⋯O hydrogen bonds. These hydrogen bonds form a tubular arrangement along the [001] direction.

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The reaction of copper sulfate with succinic acid (H2succ) and N,N-di­ethyl­ethylenedi­amine (deed) produces a complex in which the metal centres are bridged by succinate ligands to form one-dimensional polymeric chains. Density functional theory (DFT) calculations were used to support the experimental data and a good linear correlation was observed between the experimental and theoretically predicted structural and spectroscopic parameters.

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Proton transfer from sulfuric acid to isonicotinic acid leads to a salt in which a wide range of hydrogen bonds link the ionic residues. Hydrogensulfate and sulfate anions subtend the shortest O—H⋯O contact of 2.4752 (19) Å.

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The crystal structure of 3-amino­carbonyl-1-benzyl­pyridinium bromide is reported, together with an improved-resolution structure of 1-benzyl-1,4-di­hydro­pyridine-3-carboxamide. Taken together, these two crystal structures represent the most complete high-resolution structure model for the reactive portion of both NAD(P)+ and NAD(P)H.

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The new salts 2,6-di­amino-4-chloro­pyrimidinium 2-carb­oxy-3-nitro­benzoate and 2,6-di­amino-4-chloro­pyrimidinium p-toluene­sulfonate monohydrate have been synthesized and characterized by X-ray crystallography and their noncovalent inter­actions investigated.

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A two-dimensional cadmium(II) coordination polymer was synthesized based on the V-shaped semi-rigid ligand 4,4′-[oxybis(4,1-phenyl­ene)]di­pyridine. In this structure, two identical two-dimensional (2D) layers are inter­penetrated in a parallel fashion, resulting in a 2D→2D framework with both polyrotaxane and polycatenane features. The structure is further extended into a three-dimensional supra­molecular network by extensive hydrogen bonds.

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A novel Schiff base derived from indole and biphenyl has been designed, synthesized and fully characterized. Mol­ecular docking indicated a good di­hydro­orotate de­hydrogenase (DHODH) inhibitory activity and in vitro inhibition evaluation against lung and breast cancer cell growth proved the prediction.

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The crystal structures of two 8-tert-butyl-7-meth­oxy-8-methyl-9-oxa-6-aza­spiro­[4.5]decane-2,10-dione enanti­omers obtained by a method of stereoselective synthesis are stabilized by C—H⋯O hydrogen bonding, resulting in the formation of chains along the [100] and [010] directions. The conformation of the 3,6-di­hydro-2H-1,4-oxazin-2-one fragment was compared with other crystal structures possessing this heterocyclic moiety.

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The solvated/unsolvated character of the crotonate and salicylate salts of lamotriginium gives rise to extremely different hydrogen-bonded packing structures from the same elemental motifs.

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A series of three iron complexes ligated by the pyrrole-based 2,5-bis­[(diiso­propyl­phosphan­yl)meth­yl]pyrrolide (PNpyrP) pincer ligand are described. These complexes are possible precursors to new iron catalysts.

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Two new kryptoracemates have been discovered. The asymmetric unit of these crystals contains two enanti­omers, which are not related by any proper symmetry element. Although the two enanti­omers have a very similar conformation, they are not transferable into each other by any symmetry element. In the crystal, mol­ecules are connected by inter­molecular N—H⋯O hydrogen bonds to form chains or layered structures.

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The crystal structures of sodium magnesium selenate deca­hydrate, Na2Mg(SeO4)2·10H2O, a new selenate salt, and sodium magnesium selenate dihydrate, Na2Mg(SeO4)2·2H2O, are described and compared.

Special and virtual issues

Acta Crystallographica Section C has recently published special issues on

NMR Crystallography (March 2017)

Scorpionates: a golden anniversary (November 2016)

Full details are available on the special issues page.

The latest virtual issue features Coordination polymers, with an introduction by Len Barbour.

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

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