issue contents

Journal logoSTRUCTURAL
ISSN: 2053-2296

October 2019 issue

Highlighted illustration

Cover illustration: A tolerance factor of the garnet structure is provided to predict phase stability and investigate crystal chemistry. It is expected to serve as a useful structural descriptor for the garnet structure. Thus, the crystal chemistry, phase stability and material properties of garnet-type com­pounds could be investigated to a deeper level. Chemists and materials researchers could further employ the tolerance factor in machine learning and high-throughput screening applications to discover new com­pounds with the garnet structure. See Song, Zhou & Liu [Acta Cryst. (2019), C75, 1353-1358].

research papers

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A new asymmetric ligand, 5-{3-[5-(4-methyl­phen­yl)-1,3,4-oxa­diazol-2-yl]phen­yl}-2-(pyridin-3-yl)-1,3,4-oxa­diazole (L5), which contains two oxa­diazole rings, was synthesized and characterized. The self-assembly of symmetric 2,5-bis­(pyridin-3-yl)-1,3,4-oxa­diazole (L1) and asymmetric L5 with AgCO2CF3 by the solution–diffusion method produced the novel AgI com­plexes [Ag22-O2CCF3)2(L1)2]n and [Ag23-O2CCF3)2(L5)]2·CH2Cl2.

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[Leu]Gramicidin S could be a novel scaffold for studying β-turn and sheet structures.

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The structural analysis of a novel modified polyoxometalate reveals that it contains the reduced Keggin polyanion [PMo12O40]6− as the parent unit, which is monocapped by [Cu(2,2′-bpy)]2+ fragments via four bridging O atoms on a {Mo4O4} pit and bi-supported by two [Cu(2,2′-bpy)(en)(H2O)]2+ coordination cations simultaneously (2,2′-bpy is 2,2′-bipyridyl and en is ethyl­enedi­amine).

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A tolerance factor of the garnet structure is provided to predict phase stability and investigate crystal chemistry.

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The crystallization of a twofold symmetric mol­ecule in a trigonal space group resulted in an atypical formation of solvent-accessible voids in the solid state. Proton-coupled electron-transfer reactions were investigated using a theoretical–experimental approach.

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A new luminescent heterometallic zinc(II)–barium(II)-based anionic metal–organic framework, (ImH)[BaZn3(BTC)3(H2O)3]·4H2O (ImH is imidazolium and BTC is benzene-1,3,5-tri­carboxyl­ate), presents a three-dimensional framework with an unprecedented (3,5)-connected topology of the point symbol (3.92).(, and exhibits `turn-off' luminescence responses for the Cu2+ and Fe3+ ions in aqueous solution based on significantly different quenching mechanisms.

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A novel family of four 1-bromo-2,6-bis­{[(λ5-phosphanyl­idene)imino]­meth­yl}benzene ligands has been synthesized and each ligand has been com­plexed with nickel(II). The phosphinimine substituents incrementally change from all-phenyl to all-cyclo­hexyl across this family and these ligands represent a useful opportunity to investigate the impact of changing sterics on com­plex structure and reactivity.

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Copper and silver com­plexes of 5-phenyl-3-(pyridin-2-yl)-1,2,4-triazine were prepared and the ability of the ligand and com­plexes to inter­act with ten selected biomacromolecules was investigated by docking studies. The results show that the studied com­pounds can inter­act with eight of the ten proteins better than doxorubicin.

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We have considered a set of three isomeric 7-(hy­droxy­phen­yl)-4-methyl-2H-[1,2,4]triazolo[3,2-c][1,2,4]triazole mol­ecules differing in the position of the hy­droxy group in the phenyl ring (ortho, meta and para). The three com­pounds were tested for anti­proliferative activity against some cancer cell lines, showing different activities and, in one case, i.e. the meta isomer, a certain degree of selectivity between cancer cell lines and normal cell lines.

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Syntheses are reported for a series of amino-substituted (1H-benzo[d]imidazol-1-yl)pyrimidines and structures are reported for six products of this type. Multiple hydrogen bonds generate supra­molecular structures in two or three dimensions.

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The crystal structures of two tripotassium erbium disilicate, K3ErSi2O7, polymorphs synthesized by high-temperature flux crystal growth were determined by single-crystal X-ray diffraction analysis. Powder X-ray diffraction, photoluminescence spectroscopy and scanning electron microscopy equipped with an energy dispersive X-ray spectrometer elucidated differences between the two polymorphs.

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N—H⋯O=P, C—H⋯O=P and C—H⋯O—C hydrogen bonds were studied, both theoretically and experimentally, in a new amido­phospho­ester structure with a (C—O)2(N)P(O) skeleton.

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The complexes [Rh(NBD)(DPEPhos)]BF4 and [Rh(COD)(DPEPhos)]BF4·CH2Cl2 {DPEPhos is bis­[(2-di­phenyl­phosphan­yl)phen­yl] ether, NBD is norborna-2,5-diene and COD is cyclo­octa-1,5-diene} are applied as precatalysts. In addition, the catalytically inactive penta­coordinated 18-electron complex [RhCl(NBD)(DPEPhos)] was synthesized, which forms in the presence of chloride in the reaction system.

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The tetra­oxazocane ring in a cyclo­hexa­nespiro-3′-(1,2,4,5,7-tetra­oxazocane) compound adopts a boat–chair conformation in the crystalline state, which is due to intra­molecular inter­actions. Conformational analysis of the tetra­oxazocane fragment showed that there are three minima on the potential energy surface, one of which corresponds to the conformation realized in the solid state, but not to a global minimum.

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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