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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

September 2020 issue

Highlighted illustration

Cover illustration: Metallacrowns are macrocyclic molecules comprising a metal-nitrogen-oxygen repeat unit that typically bind a metal ion in their central cavity, showing a behaviour similar to that of crown ethers. Their potential applications include single-molecule magnetism, magnetorefrigeration, MRI contrast agents, as well as the formation of host-guest complexes, gas- and solvent-sorption materials and optical imaging agents, depending on the metal ions present in the ring and inside the cavity. The featured paper reports the synthesis and crystal structure of three isomorphous [3.3.1]metallacryptate macrocyles featuring an Al-N-O repeat unit complexing GdIII, DyIII and YbIII ions. These complexes could show interesting luminescent properties and/or single-molecule magnet behaviour. See: Rheam, Zeller & Zaleski [Acta Cryst. (2020). E76, 1458-1466].

research communications


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The chiral title compound, which can be used for producing active pharmaceutical ingredients for treatment of type 2 pancreatic diabetes and other pathologies dependent on insulin resistance, was prepared from (1R,3S)-camphoric acid and o-phenyl­enedi­amine.

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The crystal structure of the pyrophosphate KScP2O7 crystallizes in the KAlP2O7 structure type and is compared with other structures of the KMIIIP2O7 series (M = Al–Y).

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The title mol­ecule, C15H9NO4, is non-planar, with the unusually large dihedral angle between mean planes of phenyl ring and chromone moiety being 50.73 (5)°.

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The structures of tolfenamic acid polymorph forms I and II have been redetermined with improved precision of the hydrogen-atom positions by Hirshfeld atom refinement to provide improved data for solid- and solution-state nuclear magnetic resonance studies.

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A new di­thiol­ene derivative has been synthesized from [TBA]2[Zn(dmit)2] and 3-chloro-2,4-penta­nedione. Crystals were obtained by slow evaporation of an aceto­nitrile solution of the title compound, which crystallizes in the triclinic space group P\overline{1}. The structure of the S—C heterocycle includes two penta­dione moieties that are outside of the plane of the mol­ecule. Intra- and inter­molecular hydrogen bonds are observed, as well as C—H⋯S, S⋯S and O⋯H short contacts from other inter­molecular inter­actions.

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The structural comparison of two MnI tricarbonyl complexes bearing ester-substituted bi­pyridine or bi­quinoline ligands is reported.

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The cyclo­penta­dienyl rings are eclipsed in both of the title compounds and their packing is dominated by H⋯H (van der Waals) contacts, as determined by Hirshfeld surface analyses.

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The crystal and mol­ecular structure of [2-chloro-3-nitro-5-(tri­fluoro­meth­yl)phen­yl](piperidin-1-yl)methanone, a side product in the synthesis of an 8-nitro-1,3-benzo­thia­zin-4-one, which belongs to a class of new anti-tuberculosis drug candidates, is reported.

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Crystallographic characterization of complexes of the smaller rare-earth elements Y, Dy, and Er with the NPh2 ligand reveals monometallic, bimetallic, and tetra­metallic structures.

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The new title aza-crown ether has been synthesized by a deamination reaction and its crystal structure has been determined at 120 K. The title mol­ecule contains a 16-membered macrocycle with the conformation of the C—O—C—C—O—C—C—O—C polyether chain being tg(-)ttg(+)t (t = trans, 180°; g = gauche, ±60°).

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The three [3.3.1] metallacryptate complexes [Hpy]2[GdAl6(H2shi)2(shi)7(py)1.855(H2O)2]·7.396py·H2O, 1, [Hpy]2[DyAl6(H2shi)2(shi)7(py)1.891(H2O)2]·7.429py·H2O, 2, and [Hpy]2[YbAl6(H2shi)2(shi)7(py)1.818(H2O)2]·7.386py·H2O, 3, where Hpy+ is pyridinium, shi3− is salicyl­hydroximate, and py is pyridine, consist of an aluminium-based metallacryptand that captures an LnIII ion in the central cavity. The metallacryptand portions are comprised of an Al—N—O repeat unit; thus, they can be considered three-dimensional metallacrowns. The encapsulated LnIII ions are nine-coordinate with a spherical capped-square-anti­prism geometry, while the six AlIII ions are all octa­hedral. Four of the AlIII ions are chiral centers with 2 Δ and 2 Λ stereoconfigurations. The remaining two AlIII ions have trans chelate rings from two different shi3− ligands.

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The crystal structure of the viologen 4,4′-dimethyl-2,2′-dipyridyl-N,N′-tetra­methyl­ene dibromide monohydrate is presented, along with details of an improved synthesis and NMR spectroscopic analysis.

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In the crystal, mol­ecules are linked by pairs of C—H⋯O and N—H⋯C contacts into layers parallel to (100). H⋯H contacts make the largest contribution to the Hirshfeld surface (58.9%).

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In the crystal structure of the title compound, Co(NCS)2(N,N′-di­methyl­thio­urea)2, discrete tetra­hedral complexes are found in which the thio­cyanate anions are N-terminally coordinated, while the coligands are S-terminally coordinated and are connected via weak hydrogen bonds into a three-dimensional structure.

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TlPO3 is a catena-polyphosphate that represents the high-temperature polymorph of thallium(I) phosphate with a Tl:P ratio of 1:1.

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The complete nona­nuclear cluster in bis­[1,3-bis­(2,6-di­methyl­phen­yl)imidazolium] di-μ-chlorido-tetra­chlorido-octa­kis­(μ-3,5-di­methyl­pyrazolato)hexa-μ3-hydroxido-nona­copper(II) chloro­form disolvate, [HIXy]2[Cu9(μ-pz*)83-OH)62-Cl)2Cl4]·2CHCl3 or (C19H21N2)2[Cu9(C5H7N2)8Cl6(OH)6]·2CHCl3, where pz* is the 3,5-di­methyl­pyrazolyl anion, C5H7N2, and HIXy is the 1,3-bis­(2,6-di­methyl­phen­yl)imidazolium cation, C19H21N2+, is generated by a crystallographic centre of symmetry with a square-planar CuII ion bound to four μ3-OH ions lying on the inversion centre.

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The orthophosphate, Ag1.64Zn1.64Fe1.36(PO4)3 crystallizes in an alluaudite-type structure. The chains characterizing the alluaudite structure are then built up from edge-sharing [Fe/Zn6] and [ZnO6] octa­hedra linked together by PO4 tetra­hedra. The Ag+ are located in channels parallel to the c axis.

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The 3′-cyano-4-methyl­chalcone crystal structure exhibits close contacts with the cyano nitro­genatom, which do not appear in previously reported disubstituted cyano­chalcones. This structure is the first reported for a meta-cyano chalcone, while noting that the structure for 3′-bromo-4-methyl­chalcone is also a first.

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The title pyrazolate amino­alcohol complex comprises two di­methyl­pyrazole mol­ecules in monodentate and bidentate-bridged coordination modes and a monodeprotonated di­ethano­lamine mol­ecule.

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The structures of four alkali propionates, M+(C2H5COO); M+ = Na+, K+, Rb+, Cs+, have been determined. All of them show close structural similarity, which is manifested by the coordination of the cation by six oxygen atoms in a chessboard motif, forming a bilayer. This bilayer is situated between hydro­phobic layers composed of dangling ethyl chains. The structures are built up by stacking of these sandwiches.

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The crystal structures of tris­(4,5-di­hydro­furan-2-yl)methyl­silane (1) and -phenyl­silane (2) display weak inter­molecular C—H⋯O hydrogen-bonding inter­actions, which were analysed using Hirshfeld surface analysis. Futhermore, the crystal structures of (1) and (2) were refined using independent atom model (IAM) and Hirshfeld atom refinement (HAR) approaches

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In the structure of the salt [C24H38N4O2Te2]2+ [PdCl3(DMSO)]2, the phenyl rings in the [C24H38N4O2Te2]2+ cation are in a cis arrangement to enable this species to participate in Te⋯Cl cation–anion inter­actions.

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In the title compound, the FeII ion lies on a crystallographic twofold rotation axis and is coordinated by four P atoms from two (R,R)-1,2-bis­(bi­naphthyl­phospho­nito)ethane (BPE) ligands and two Cl ligands in a distorted cis-FeCl2P4 octa­hedral coordination geometry. Weak C—H⋯O and C—H⋯π inter­actions occur in the crystal.

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The hydrated and anhydrous 1:2 cocrystals of oxyresveratrol and proline, which were prepared by crystallizations at different temperatures, show similar packing motifs.

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In the crystal of the title compound, the 4-amino­pyridine mol­ecules, 4-amino­pyridinium and thio­cyanate ions are held together by N—H⋯S and N—H⋯N hydrogen bonds.

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The crystal structure of the amino acid Schiff base copper(II) complex with a tridentate ligand synthesized from salicyl­aldehyde, L-threonine and copper(II) acetate is reported.

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.

Emerging Sources Citation Index

Acta E is included in the Emerging Sources Citation Index.

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