Crystal structures of four isomeric hydrogen-bonded 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

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.

Lu-atom-ordered oxonitridoaluminosilicate Ba_0.9Ce_0.1LuAl_0.2Si_3.8N_6.9O_0.1

A single crystal of Ba_0.9Ce_0.1LuAl_0.2Si_3.8N_6.9O_0.1 (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.

Crystal structure of bis­[μ-N-(η²-prop-2-en-1-yl)piperidine-1-carbo­thio­amide-κ²S:S]bis­[(thio­cyanato-κN)copper(I)]

The crystal structure of the title compound consists of a dimeric Cu^I complex possessing a Cu₂S₂ core and contains thio­cyanate anions and allyl­thio­urea derivatives as chelating and bridging ligands. The dimeric Cu^I complexes are linked by N—H⋯S hydrogen bonds, forming a network extending in two dimensions parallel to (100).

The crystal structure of TlMgCl₃ from 290 K to 725 K

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.

Synthesis and crystal structure of a heterobimetallic nickel–manganese 12-metallacrown-4 methanol disolvate monohydrate compound

The metallacrown compound, Ni^II(OAc)₂[12-MC_{Mn(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 Ni^II ion in a central cavity while the ring of the metallamacrocycle contains four Mn^III ions. Two acetate anions, which are located on opposite faces of the MC, form bridges between the central Ni^II ion and two of the ring Mn^III ions.

Crystal structure of (N^C) cyclo­metalated Au^III diazide at 100 K

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(ppy^Et)(N₃)₂, was synthesized by reacting Au(ppy^Et)Cl₂ with NaN₃ in water for 24 h. The complex features a gold center with a square-planar environment.

Synthesis and crystal structure of (±)-Goniotamirenone C

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.

Crystal structure of di­ammonium bis­[tris­(oxamide dioxime-κ²N,N′)nickel(II)] bis­[tris­(oxalato-κ²O,O′)chromate(III)] 6.76-hydrate

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.

Crystal structure of 2,6-bis­(3-hy­droxy-3-methyl­but-1-yn-1-yl)pyridine monohydrate

In the crystal, the hydrogen bonds between the pyridine mol­ecule and the water mol­ecule, viz. O_hy­droxy—H⋯O_water, O_hy­droxy—H⋯O_hy­droxy, O_water—H⋯O_hy­droxy, and O_water—H⋯N_pyridine, result in the formation of a ribbon structure running along [01].

Nickel(II) carbonyl, ammonia, and aceto­nitrile complexes supported by a pyridine dipyrrolide pincer ligand

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.

Crystal, mol­ecular structure and Hirshheld surface analysis of 5-hy­droxy-3,6,7,8-tetra­meth­oxy­flavone

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.

The crystal structure of 5-(tri­fluoro­meth­yl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network

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.

Crystal structure and spectroscopic properties of aqua­dichlorido­{1,1′-[(pyridine-2,6-diyl-κN)bis­(methyl­ene)]bis­(4-butyl-4,5-di­hydro-1H-1,2,4-triazole-5-thione-κN²)}cobalt(II)

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

Synthesis, crystal structure, Hirshfeld surface analysis, MEP study and mol­ecular docking of N-{3-[(4-meth­oxy­phen­yl)carbamo­yl]phen­yl}-3-nitro­benzamide as a promising inhibitor of hfXa

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.

Crystal structure of the unusual coordination polymer catena-poly[[gold(I)-μ-1,2-bis­(di­phenyl­phosphino­thio­yl)ethane-κ²S:S′] di­bromido­aurate(I)]

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.

Crystal structure and Hirshfeld surface analysis of di­chlorido­(methanol-κO)bis­(2-methyl­pyridine-κN)copper(II)

In the title complex, the Cu^II is in a tetra­gonal–pyramidal environment. The crystal structure features O—H⋯Cl and C—H⋯Cl inter­actions.

Structure of tetra­kis­(μ-deca­noato-κ²O:O′)bis­[(4-methyl­pyridine-κN)copper(II)], a dimeric copper(II) complex

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 Cu^II 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).

Fifteen 4-(2-meth­oxy­phen­yl)piperazin-1-ium salts containing organic anions: supra­molecular assembly in zero, one, two and three dimensions

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.

Synthesis, crystal structure and Hirshfeld surface analysis of bis­{2-[(pyridin-2-yl)amino]­pyridinium} tetra­cyano­nickelate(II)

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.

Hydrogen-bonding patterns in 2,2-bis­(4-methyl­phen­yl)hexa­fluoro­propane pyridinium and ethyl­enedi­ammonium salt crystals. Corrigendum

Corrigendum to Acta Cryst. (2020), E76, 742–746.