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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

December 2022 issue

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Cover illustration: Metal chalcogenides are usually synthesized by solid-state reaction of the constituent elements at high temperatures (500–1050 K). Fuss and Thiele report the structure of a chalcogenido ferrate, {[Li6(en)11.5][Fe4Se8]}n, prepared from Li, FeSe, and Se in ethylene diamine solution. This synthetic strategy provides easier access to chalcogenides with potential technological applications. See: Fuss & Thiele [Acta Cryst. (2022). E78, 1204–1208].

Jerry P. Jasinski tribute


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The life and career of Jerry P. Jasinski are celebrated in a virtual special issue.

modern approaches and tools for teaching crystallography


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The title amino-carborane {systematic name: closo-9-[4-(di­benzyl­amino)­phen­yl]-1,2-dicarbadodeca­borane(12)}, C22H29B10N, crystallized with two mol­ecules in the asymmetric unit which are closely related by pseudo-translation symmetry. With the correct unit-cell setting, the structure could be solved and refined without any problems and the final result is a non-disordered structure where all atoms could be localized successfully.

research communications


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The title compound crystallizes in the same space group (P21/c) as the previously reported dihydrate form, but with two formula units per asymmetric unit instead of one. In the crystal, the components are linked into a three-dimensional network by classical inter­molecular O—H⋯O and N—H⋯O hydrogen bonds and π–π stacking inter­actions.

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The synthesis and crystal structure of the title mononuclear pyrazole-based complex, [Ni(C4H6N2)4Cl2]·2CH3CN, are reported along with the results of a Hirshfeld surface analysis.

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The title compound comprises a 4-amino-1,8-naphthalimide core with a 2,2,6,6-tetra­methyl-4-piperidinyl substituent bonded to each nitro­gen atom and features varying bond lengths as a result of resonance.

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In the crystal structure of the title compound, the copper(II) ions are monodentately coordinated by two neutral p-nitro­aniline mol­ecules through their amino nitro­gen atoms, two NO3 anions and two water mol­ecules.

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The title complex adopts a square-planar structure, consisting of a C,N bidentate anion, an N-coordinating neutral ligand and a methyl ligand. The emission of the title complex originates from a ligand-centered π–π* transition mixed with a metal-to-ligand charge-transfer transition.

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The charge-neutral title compound is a low-spin complex with a moderately distorted pseudo­octa­hedral coordination environment of the metal ion. As a result of the cone shape, the mol­ecules are stacked in one-dimensional columns that are bound by weak hydrogen bonds into layers, which, in turn, are arranged in a three-dimensional lattice bound by weak inter­layer C—H⋯Cl inter­actions.

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The macrocyclic metallacrown complex DyNa(2-PV)4[12-MCMnIIINshi-4](H2O)4·4DMF, where MC is metallacrown, shi3− is salicyl­hydroximate, 2-PV is 2-propyl­valerate, and DMF is N,N-di­methyl­formamide, contains an [MnIII—N—O] repeat unit. A DyIII ion is captured on the convex side of the central MC cavity, while an Na+ ion is captured on the concave side. Four 2-propyl­valerate anions bridge between each ring MnIII ion and the central DyIII ion.

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The crystal and mol­ecular structures of N-(2-fluoro­eth­yl)-1-[(6-meth­oxy-5-methyl­pyrimidin-4-yl)meth­yl]-1H-benzo[d]imidazole-4-carboxamide, a non-covalent inhibitor of the mycobacterial enzyme DprE1, are reported.

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The mol­ecular and crystal structures of the title complex, cis(S),trans(O,Nbpy)-[Ru(bpy)(ppk)(dmso-S)2](OTf)2 (bpy = 2,2′-bi­pyridine, ppk = phenyl-2-pyridyl ketone, dmso = dimethyl sulfoxide, and OTf = tri­fluoro­methane­sulfonate), are reported. The Ru2+ ion has a distorted octa­hedral geometry with two bpy N atoms, the N and O atoms of ppk, and two S atoms of two cis dmso-S ligands.

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The title compound was prepared from dibenzo[c,e]oxepine-5(7H)-one and Lawesson's reagent in refluxing toluene. The structure is comprised of a network of C—H⋯S and C—H⋯π inter­actions. No π–π inter­actions between ring moieties were observed, most likely due to the lack of mol­ecular planarity.

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The crystal structures of two benzene­sulfonyl-carbazole derivatives are described and the inter­molecular contacts in the crystals analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.

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The hexa­lithium ethyl­enedi­amine octa­selenido tetra­ferrate was synthesized in solution, to be the first lithium-containing compound with chalcogenido tetra­ferrate cluster anions.

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In the copper–mefenamate complex, the asymmetric unit comprises a CuII cation coordinated to two mefenamate ligands solvated with a water mol­ecule and diglyme mol­ecule. The complex adopts a paddlewheel motif and is compared to structural analogues crystallized with di­methyl­formamide and dimethyl sulfoxide.

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The synthesis and X-ray structure of title dimeric oxidomethoxovanadium(V) complex are reported. Within the centrosymmetric edge-shared di­octa­hedral structure, each metal center is in a distorted octa­hedral NO5 environment.

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Thie structures of three hydride-bridged sodium aluminate compounds containing the utility amide N(SiMe3)2 are reported. One is a dihydride monomer and the others are both based on (AlHNaH)2 eight-membered rings, one being a dihydride and one a trihydride.

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The title compound consists of a layered {[Cd3Cl10]4–} network with p-methyl­anilinium cations situated between the layers to which they are hydrogen bonded: it can be described as a two-dimensional organic–inorganic hybrid perovskite.

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A metabolite of an anabolic steroid norchloro­testosterone acetate (NClTA) was successfully synthesized and characterized by 1H NMR and 13C NMR spectroscopy and single-crystal X-ray diffraction. The position of the chlorine substituent and the absolute configuration of the mol­ecule were established.

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The crystal structure of the title compound consists of discrete complexes with approximately square-pyramidal Hg2+ coordination. Offset face-to-face π–π stacking and other inter­molecular inter­actions were investigated with Hirshfeld surfaces and fingerprint plots.

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Two new cadmium complexes both form two-dimensional coordination polymers in which polymitrile ligands act as bridges between pairs of metal centres, forming 24-membered rings.

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The crystal and mol­ecular structures of the az­oxy derivative of the anti­tubercular agent 8-nitro-2-(piperidin-1-yl)-6-(tri­fluoro­meth­yl)-4H-benzo[e][1,3]thia­zin-4-one are reported.

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Single crystals of a new quaternary oxide, barium hexa­deca­yttrium tetra­silicon tritriacontaoxide, BaY16Si4O33, were obtained from a melt-solidified sample prepared by heating a mixture of BaCO3, Y2O3, and SiO2 at 2073 K. The dielectric constant measured for polycrystalline ceramics of BaY16Si4O33 sintered at 1953 K was 13 (298 K, 1 MHz), and the thermal expansion coefficient was 8.70 × 10 −6 K−1 (298–873 K), which are close to the values previously reported for Y2O3.

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Two structurally different zinc(II) ions are present in the asymmetric unit of the title compound. The first exhibits a distorted tetra­hedral environment formed by the O atoms of the carboxyl­ate and nitrate anions, while the coordination environment of the second ion corresponds to a distorted octa­hedron formed by the O atoms of carboxyl­ate groups and the 1-methyl­pyrrolidin-2-one mol­ecules. The carboxyl­ate anions bind the binuclear zinc-containing building units into a three-dimensional polymeric coordination network.

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The syntheses and crystal structures of three organic salts of sparfloxacin are described. Crystals of the salt with 4-methyl­benzoate incorporate extended chains of fused water penta­gons, reminiscent of an exotic form of linear `ice' that forms of the Cu(110) surface at low temperature.

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The asymmetric unit of the title compound contains two mol­ecules differing slightly in the rotational orientations of the methyl groups.

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In the reaction of 2,5-dimethyl-1H-benzimidazole and 2-n-butyl-5-chloro-1H-benzimidazole with substituted benzene­sulfochloride, the formation of two products was observed for two of the compounds reported, as a result of the tautomerism of benzimidazoles. The main differences between all the compounds reported pertains to the arrangement of the benzimidazole and aryl­sulfonyl fragments.

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A way to crystallize the 2-amino­benzoxazole–fumaric acid (1:1) co-crystal in the form of a mol­ecular salt was proposed. Its structure was analysed from topological (Hirshfeld surface analysis) and energetic approaches (analysis of the distribution of pairwise inter­action energies).

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Lithium thio­cyanate and succino­nitrile form a solvate structure namely, catena-poly[lithium-di-μ-thio­cyanato-lithium-di-m-butane­dinitrile].

addenda and errata


Research communications

Research communications are designed to help authors bring out the science behind their structure determinations. Authors are encouraged to report more than one structure in the same communication and also to include the results of investigations with other techniques. The Research communications format makes Acta E the natural home for structure determinations with interesting science to report.

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