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November 2020 issue
research communications
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The structures of the four isomeric hydrogen-bonded 1:1 co-crystals of 6-methylquinoline with 2-chloro-4-nitrobenzoic acid, 2-chloro-5-nitrobenzoic acid, 3-chloro-2-nitrobenzoic acid and 4-chloro-2-nitrobenzoic acid have been determined at 185–190 K. In each crystal, the acid and base molecules are linked by a short O—H⋯N hydrogen bond.
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A single crystal of Ba0.9Ce0.1LuAl0.2Si3.8N6.9O0.1 (barium cerium lutetium aluminosilicate nitride oxide) was obtained by heating a mixed powder of Ba3N2, Si3N4, Al, Lu2O3, and CeO2 at 2173 K for 1 h under N2 gas at 0.85 MPa. X-ray single-crystal structure analysis revealed that the title oxynitride is hexagonal and isostructural with BaYbSi4N7. (Ba,Ce) and Lu atoms occupy twelvefold and sixfold coordination sites, respectively.
CCDC reference: 2034534
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The crystal structure of the title compound consists of a dimeric CuI complex possessing a Cu2S2 core and contains thiocyanate anions and allylthiourea derivatives as chelating and bridging ligands. The dimeric CuI complexes are linked by N—H⋯S hydrogen bonds, forming a network extending in two dimensions parallel to (100).
CCDC reference: 2034488
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The title compound, thallium magnesium trichloride, has been identified as a scintillator with both moderate gamma-stopping power and moderate light yield. Knowledge of its crystal structure is needed for further development. This work determines the crystal structure of TlMgCl3 to be hexagonal P63/mmc (No. 194) and isostructural with RbMgCl3, contrary to previously reported data. Extending neutron diffraction measurements to high temperature, the data show that TlMgCl3 maintains this crystal structure from 290 K up through 725 K, approaching the melting point of 770 K.
CCDC reference: 2034695
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The metallacrown compound, NiII(OAc)2[12-MCMn(III)N(shi)-4](CH3OH)6·2CH3OH·H2O, where MC is metallacrown, shi3− is salicylhydroximate, and −OAc is acetate, has an overall square shape that captures an NiII ion in a central cavity while the ring of the metallamacrocycle contains four MnIII ions. Two acetate anions, which are located on opposite faces of the MC, form bridges between the central NiII ion and two of the ring MnIII ions.
CCDC reference: 2034558
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The title compound, an (N^C)-cyclometalated gold(III) diazide, namely, diazido[5-ethoxycarbonyl-2-(5-ethoxycarbonylpyridin-2-yl)phenyl-κ2C1,N]gold(III), [Au(C17H16NO4)(N3)2] or Au(ppyEt)(N3)2, was synthesized by reacting Au(ppyEt)Cl2 with NaN3 in water for 24 h. The complex features a gold center with a square-planar environment.
CCDC reference: 2033308
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Earlier we reported the isolation of Goniotamirenone C [6-(2-chloro-1-hydroxy-2-phenylethyl)-2H-pyran-2-one] from the leaf extracts of Goniothalamus tamirensis. Its gross structure was elucidated using NMR spectroscopic techniques and, on the basis of ECD calculations, the absolute configuration of this natural product was assigned as the syn isomer, (7S,8S)-Goniotamirenone C. In this paper we correct the structure of the natural product to the anti isomer from the semi-synthesis and single-crystal X-ray structure determination of (±)-Goniotamirenone C, which displays identical NMR spectroscopic data to the natural product.
CCDC reference: 1842573
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In the structure of the title compound, [Ni(C2H6N4O2)3]2+ cations and [Cr(C2O4)3]3– anions are ordered alternately into negatively charged hydrogen-bonded pillars running parallel to the a axis. These pillars delimit channels accommodating the charge-balancing NH4+ cations as well as the water molecules of crystallization.
CCDC reference: 2032214
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In the crystal, the hydrogen bonds between the pyridine molecule and the water molecule, viz. Ohydroxy—H⋯Owater, Ohydroxy—H⋯Ohydroxy, Owater—H⋯Ohydroxy, and Owater—H⋯Npyridine, result in the formation of a ribbon structure running along [01].
CCDC reference: 2035321
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The synthesis, isolation and crystal structures of nickel(II) carbonyl, acetonitrile and ammonia complexes supported by a dianionic, pyridine dipyrrolide pincer ligand [pyrr2py]2−, namely, carbonyl[2,2′-(pyridine-2,6-diyl)bis(3,5-di-p-tolylpyrrolido-κN)]nickel(II), [Ni(C41H33N3)(CO)], ammine[2,2′-(pyridine-2,6-diyl)bis(3,5-di-p-tolylpyrrolido-κN)]nickel(II), [Ni(C41H33N3)(NH3)], and (acetonitrile-κN)[2,2′-(pyridine-2,6-diyl)bis(3,5-di-p-tolylpyrrolido-κN)]nickel(II), [Ni(C41H33N3)(CH3CN)], as well as the free ligand 2,6-bis(3,5-di-p-tolylpyrrol-2-yl)pyridine, C41H35N3 or [pyrr2py]H2 are reported.
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5-Hydroxy-3,6,7,8-tetramethoxyflavone was isolated from a butanol extract of the herb Scutellaria nepetoides M. Pop. and its structure has been established by X-ray crystallographic analysis.
CCDC reference: 2036551
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The title compound, [systematic name: 5-(trifluoromethyl)pyridine-2-carboxylic acid monohydrate], C7H4F3NO2·H2O, is the acid hydrate of a pyridine with a carboxylic acid group and a trifluoromethyl substituent situated para to one another on the aromatic ring. The molecule forms a centrosymmetric water-bridged hydrogen-bonding dimer with graph-set notation (12). The dimers are further linked into a two-dimensional sheet via two longer intermolecular hydrogen-bonding interactions between the second hydrogen atom on the bridging water molecule and both a pyridine nitrogen atom and carbonyl oxygen. The trifluoromethyl groups extend out the faces of the sheet providing for F⋯F and C—H⋯F contacts between the sheets, completing the three-dimensional packing.
CCDC reference: 2036131
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We report here the synthesis, single-crystal structure, electrospray mass spectrum and NMR spectroscopy of a new six-coordinate cobalt(II) pincer complex. The pincer ligand, in this complex, which is novel, coordinates via three nitrogen atoms (two triazole and one pyridine). The ligand is ambidentate and can coordinate via three nitrogen atoms or two sulfur and one nitrogen atoms. The cobalt(II) metal center has pseudo-octahedral geometry and based on the single-crystal structure, the pincer ligand coordinates in a meridional fashion with the metal and adjacent six-membered ring ligands all in a similar plane and forming two slightly distorted boat configurations
CCDC reference: 2036378
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The structure of the title compound is stabilized by the presence of N—H⋯O and C—H⋯O hydrogen bonds. Other interactions such as C—H⋯π are also important in the analysis of the Hirshfeld surface. Molecular docking studies show this compound to be a potential anticoagulant agent.
CCDC reference: 2016019
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In the title compound, the gold(I) centres of the cation are coordinated by the P=S groups of the disulfide ligands to form a chain polymer parallel to the c axis. Both independent gold atoms lie on the same twofold axis, and the midpoint of the H2C—CH2 bond lies on an inversion centre. The anions flank the polymeric chain; they are connected to it by short aurophilic interactions and C—H⋯Br contacts, and to each other by Br⋯Br contacts.
CCDC reference: 2036798
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In the title complex, the CuII is in a tetragonal–pyramidal environment. The crystal structure features O—H⋯Cl and C—H⋯Cl interactions.
CCDC reference: 1997065
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The 4-methylpyridine (4-Mepy) based dimeric copper(II) carboxylate complex [Cu2(C10H19O2)4(C6H7N)2] or [Cu2(μ-O2CC9H19)4(4-Mepy)2] crystallizes with triclinic (P) symmetry. The two CuII ions exhibit a distorted square-pyramidal environment and are connected into a centrosymmetric paddle-wheel dinuclear cluster [Cu⋯Cu = 2.6472 (8) Å] via four bridging carboxylate ligands arranged in the syn–syn coordination mode. The apical positions around the paddle-wheel copper centers are occupied by the N atoms of the 4-methylpyridine ligands. Parts of the decanoate chains are disordered with occupancy ratios of 0.817 (9):0.183 (9) and 0.65 (5):0.35 (5).
CCDC reference: 2039945
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Fifteen 4-(2-methoxyphenyl)piperazin-1-ium salts with organic anions exhibit a range of hydrogen-bonded supramolecular assemblies in the form of finite aggregates, a chain of rings, ribbons, sheets and three-dimensional networks.
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The title structure consists of [Ni(CN)4]2– square-planar anions separated by layers of (C10H10N3)+ cations. The crystal packing features N—H⋯N hydrogen bonds, which generate [101] chains.
CCDC reference: 2040378