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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

February 2018 issue

Highlighted illustration

Cover illustration: The crystal structures of all higher hydrates of lithium halides have been determined. In each hydrate, the lithium cation is coordinated octa­hedrally. The dihydrates crystallize in the NaCl·2H2O or NaI·2H2O type structure. Surprisingly, in the tri- and penta­hydrates of LiCl and LiBr, one water mol­ecule per Li+ ion remains uncoordinated. See Sohr, Schmidt & Voigt [Acta Cryst. (2018), C74, 194-202].

research papers


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In the crystal structure of penta­chloro­pyridine N-oxide, mol­ecules are linked by C—Cl⋯Cl halogen bonds into infinite ribbons extending along the crystallographic [100] direction. These mol­ecular aggregates are further stabilized by very short inter­molecular N-oxide–N-oxide inter­actions into herringbone motifs. Computations based on quantum chemistry methods allowed for a more detailed description of the N-oxide–N-oxide inter­actions and Cl⋯Cl halogen bonds.

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The strontium tungstate Sr3W2O9 was obtained using a high-pressure synthesis technique. The structure was found to be a hettotype structure of the high-pressure phase of Ba3W2O9. One characteristic of the structure is the breaking of the threefold rotation symmetry existing in the high-pressure phase of Ba3W2O9.

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Reinvestigation of the literature structure of tri­ethano­laminate iron perchlorate results in a different space-group symmetry, different mol­ecular composition, different hydrogen bonding and different iron oxidation states.

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A series of mixed-metal Ca/Sr and Sr/Ba salts of salicylate is presented. The a and c axes increase in length with increasing amounts of the larger cations, but the b axis contracts slightly. The aqueous solubility of the Ca/Sr series increases with increasing Sr content.

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Three coordination complexes based on N-(1H-tetra­zol-5-yl)cinnamamide have been synthesized, their structures determined and the influence of the metal ions on their structures explored.

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A cis-di­chlorido­bis­(di­imine)­copper(II) complex has been synthesized and structurally characterized and its biological properties have been explored.

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The ionic salts of diprotonated cations of 2,2′-methyl­enedihydrazinecarboximidamide and bis­guanidine have been prepared for the first time and characterized by X-ray diffraction and spectroscopic methods. The endothermic reaction involved in the thermal decomposition of the high-nitro­gen-content (49%) oxygen-containing former material requires additional oxygen.

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Multiply substituted cyclic dipeptides are synthesized using the stepwise construction of the piperazine-2,5-dione ring from four simple mol­ecular precursors. In (3RS)-4-(2-allyl-3,5-di­methyl­phen­yl)-1-benzyl-3-phenyl­piperazine-2,5-dione, the piperazine-2,5-dione ring adopts a boat conformation and the combined action of six independent hydrogen bonds links the mol­ecules into a three-dimensional array.

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A three-dimensional CdII coordination polymer with a (4,4)-connected topology was assembled from 2,5-bis­(1H-1,2,4-triazol-1-yl)terephthalic acid and CdII nitrate. The new complex shows enhanced and red-shifted photoluminescence with respect to the uncoordinated ligand.

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Single-crystal X-ray analysis reveals that 1,4-bis­(1,3-di­aza­azulen-2-yl)benzene has a conjugated structure with 26-π electrons, indicating promising prospects of serving as a new π building block. In the crystal, the compound forms one-dimensional chains along the a axis through π–π inter­actions and adjacent chains are stabilized by C—H⋯N inter­actions to form a three-dimensional architecture.

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The effect of amino acid backbone length on mol­ecular packing has been studied using crystalline tartrates of glycine, β-alanine, γ-amino­butyric acid (GABA) and DL-α-amino­butyric acid (AABA) as examples.

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A one-dimensional polymeric silver thio­saccharinate complex displays an unusually short Ag⋯Ag distance of 2.8306 (9) Å. The crystal structure consists of weakly inter­acting columns. The complex behaves as a semiconductor, with a moderately low conductivity.

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The crystal structures of all higher hydrates of lithium halides have been determined. In each hydrate, the lithium cation is coordinated octa­hedrally. The dihydrates crystallize in the NaCl·2H2O or NaI·2H2O type structure. Surprisingly, in the tri- and penta­hydrates of LiCl and LiBr, one water mol­ecule per Li+ ion remains uncoordinated.

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Six N-[3-(2-chloro­benzo­yl)-5-ethyl­thio­phen-2-yl]aryl­amides have been synthesized and structurally characterized, revealing positional disorder in four of them, along with an isolated reaction inter­mediate. The mol­ecules of the amides are linked by different combinations of C—H⋯O and C—H⋯π(arene) hydrogen bonds, forming finite dimers, simple chains, chains of rings or sheets.

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A polydentate ligand bridged by a fluorene group, namely 9,9-bis­(2-hy­droxy­eth­yl)-2,7-bis­(pyridin-4-yl)fluorene, has been prepared under solvothermal conditions and used to construct a three-dimensional metal–organic framework (MOF) with NiSO4.

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A self-penetrating architecture has been synthesized via mol­ecular conformation control operating on a rigid 2,2′-bi­thio­phene ligand under solvothermal conditions. The most inter­esting feature is the co-existence of trans and cis conformations in a single net, allowing the structural inter­penetration of self-threading and yet the expected self-penetrating structure was obtained.

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The mol­ecular structure of [(μ-naphthalene-2-thiol­ato)2Fe2(CO)6], determined by X-ray diffraction, displays inter­molecular π–π stacking inter­actions between the naphthalene rings, which was confirmed by Hirshfield surface analysis. The electronic spectrum shows a band which can be attributed to a π→π* electronic transition within the naphthalene moiety and a metal-based dd transition.

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The crystal structure of α-SrHfF6 corresponds to a new structure type in the ABX6 series. It associates Hf2F12 bipolyhedra and SrF8 snub disphenoids, forming zigzag twisted [SrF6]n layers.

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Rietveld refinements of the powder X-ray diffraction data of the electrolyte material Ce0.8Gd0.1Ho0.1O1.9 show that it is a fluorite with the space group Fm\overline{3}m and that it has crystal structure stability from room temperature to elevated temperatures.

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Two new complexes of alkaline earth ions with the cinnamate ligand are presented. Hydrogen bonding plays an important role in the stablization of the three-dimensional supra­molecular frameworks. The thermal decompositions in the temperature range 297–1173 K revealed that each of the complexes decomposes in three steps and transforms to the corresponding metal oxide.

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.

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