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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

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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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