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Journal logoSTRUCTURAL
ISSN: 2053-2296

February 2015 issue

Highlighted illustration

Cover illustration: Six derivatives of 4-amino-1,5-dimethyl-2-phenyl-2,3-di­hydro-1H-pyrazol-3-one (4-amino­anti­pyrine) have been synthesized and structurally characterized to investigate the changes in the observed hydrogen-bonding motifs compared to those in the original 4-amino­anti­pyrine. Five of the derivatives adopt the enamine tautomeric form, with the sixth derivative in the imine form. See Mnguni & Lemmerer [Acta Cryst. (2015), C71, 103-109].

research papers

Acta Cryst. (2015). C71, 84-88
doi: 10.1107/S205322961402796X
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The crystal structure of C6F3I3·2C5H5NO·H2O involves two highly directional C—I⋯O inter­actions, confirming pyridine N-oxide as one of the strongest acceptors for such inter­actions.

Acta Cryst. (2015). C71, 89-92
doi: 10.1107/S2053229614027983
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2-Amino-3-hy­droxy­pyridinium dioxido(pyridine-2,6-di­car­box­yl­ato-κ3O2,N,O6)vanadate(V) was prepared by the reaction of VCl3 with dipicolinic acid (dipicH2) and 2-amino-3-hy­droxy­pyridine in water. The VV ion is five-coordinated by one O,N,O′-tridentate dipic dianionic ligand and by two oxide ligands. Thermal decomposition in the presence of polyethyl­ene glycol led to the formation of nanoparticles of V2O5.

Acta Cryst. (2015). C71, 93-96
doi: 10.1107/S2053229614028009
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In a new tetra­zole–cadmium(II) supra­molecular compound, each CdII cation is coordinated by five Cl atoms (two bridging and three terminal) and by one N atom from a 1-[(1H-tetra­zol-5-yl)methyl]-1,4-diazo­nia­bi­cyclo­[2.2.2]octane ligand, adopting a slightly distorted octa­hedral coordination geometry. The bridging bi­cyclo­[2.2.2]octane and chloride ligands link the CdII cations into one-dimensional ribbon-like N—H⋯Cl hydrogen-bonded chains along the b axis.

Acta Cryst. (2015). C71, 97-99
doi: 10.1107/S2053229614028198
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The structure of a novel two-dimensional ZnII coordination polymer, prepared by the conjugate addition reaction of 2-(1H-pyrazol-3-yl)pyridine to cis-fumaric acid in the presence of Zn(OAc)2·2H2O (OAc is acetate) at 413 K, exhibits two-dimensional neutral wave-like layers.

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In a linear heterometallic bismuth–copper coordination polymer, the BiIII cation is O,N,O′-chelated by two pyridine-2,6-di­carboxyl­ate ligands and O,O′-chelated by a nitrate anion, the nine coordinating atoms conferring a tricapped trigonal prismatic environment on the metal centre. The CuII cation exhibits a square-pyramidal geometry. The ribbon motif propagates along the shortest axis of the triclinic unit cell and the solvent water mol­ecules are hydrogen bonded to the same ribbon.

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Six derivatives of 4-amino-1,5-dimethyl-2-phenyl-2,3-di­hydro-1H-pyrazol-3-one (4-amino­anti­pyrine) have been synthesized and structurally characterized to investigate the changes in the observed hydrogen-bonding motifs compared to those in the original 4-amino­anti­pyrine. Five of the derivatives adopt the enamine tautomeric form, with the sixth derivative in the imine form.

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The combination of 2,2′-bi­pyrimidine and terephthalate (tpht2−) ligands resulted in a quite unusual coordination of tpht2−, with the presence of two parallel tpht2− bridges in an MnII complex and tpht2− anions coordinated as endo-bridges in a CuII complex.

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Three complexes of the potentially penta­dentate hydrazone ligand N′-[1-(pyrazin-2-yl)ethyl­idene]nicotino­hydrazide were prepared by reactions with MnCl2, Mn(CH3COO)2 and Cd(CH3COO)2. This study demonstrates that this hydrazone ligand, which can act as either a neutral or a mono-anionic ligand, is useful in the construction of inter­esting metal–organic compounds.

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Two fac-Re(CO)3–ADPM (ADPM is an aza­dipyrromethene) complexes display distorted octa­hedral geometries, with the ADPM ligand in an equatorial position and a solvent mol­ecule (aceto­nitrile or dimethyl sulfoxide) coordinated in an axial position. The ADPM ligand shows high flexibility upon coordination, while retaining its π-delocalized nature.

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A new polymorph of cytosine is reported half a century after the report of its first known form. Cytosine thus provides the first polymorphic example in the family of nucleobases.

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A new zinc(II) coordination polymer has been prepared hydro­thermally by the reaction of Zn(NO3)2·6H2O with benzene-1,4-di­carb­oxy­lic acid and 1,10-phenanthroline-5,6-dione in H2O. Single-crystal X-ray diffraction analysis reveals that the compound possesses a three-dimensional framework with uninodal 6-connected α-Po topology.

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The crystals of the Li, Rb and Cs salts of the commercial herbicide (2,4-di­chloro­phen­oxy)acetic acid (2,4-D) provide examples of low-dimensional coordination polymers supported by hydrogen bonding through water mol­ecules of solvation.

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2-Amino-1H-benzimidazolium 3-phenyl­propynoate and 2-amino-1H-benzimidazolium oct-2-ynoate crystallize in a common centrosymmetric space group. The crystal packing in both structures is influenced by N—H⋯O hydrogen bonds and their existence is confirmed by density functional theory (DFT) energy calculations.

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In the two-dimensional coordination polymer formed by copper and 5-carb­oxy-2-propyl-1H-imidazole-4-carboxyl­ate, the anionic imidazole ligand acts as a bridge, connecting CuII cations to form a two-dimensional (4,4)-connected layer. Adjacent layers are further linked through inter­layer hydrogen-bond inter­actions, resulting in a three-dimensional supra­molecular structure.

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Acidic hydrogen containing 2-iso­cyano-4-methyl­phenyl di­phenyl­acetate was synthesized by the base-promoted reaction between 5-methyl­benzoxazole and di­phenyl­acetyl chloride. The achiral compound crystallizes in the chiral P212121 space group. Mol­ecules are linked via C=O⋯Hphen­yl and bifurcated N C⋯Hphen­yl/N C⋯Hmethine hydrogen bonds, forming one-dimensional arrays.

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X-ray structural analyses of three new CuII, CuIII and CoIII complexes with 3,6-di­chloro­benzene-1,2-di­thiol (bdtCl2) confirm that the four donor S atoms form a slightly distorted square-planar coordination arrangement around the central metal atom. An inter­esting finding for both the CuII and CuIII complexes is that the coordination polyhedra are principally the same and differ only slightly with respect to the inter­atomic distances.

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In a mononuclear CuII complex with aqua, cyanide and bis­(pyridin-2-ylcarbon­yl)amidate ligands, the CuII centre is five-coordinated, forming a distorted square-planar pyramid. The UV–vis spectrum shows a dd transition of the CuII centre, the electron paramagnetic resonance (EPR) spectrum confirms that the CuII centre has an axial symmetry coordination and cyclic voltammetric studies show two irreversible oxidation and reduction peaks.

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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