Synthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the cocrystal between the Cu(II) complex of salicylic acid and uncoordinated piracetam.

The cocrystal (or supramolecular complex) between the Cu(II) complex of salicylic acid and uncoordinated piracetam has been synthesized. Its structure is characterized by elemental analysis, FT-IR, UV-Vis spectroscopy, and X-ray crystallography. Spectroscopic methods confirm the formation of the metal complex, while X-ray crystallography establishes the molecular and crystal structure of the obtained compound.

Synergistic effect promoting proton transport in metal-organic framework aerogels.

One of the significant challenges encountered by metal-organic frameworks (MOFs) in proton conduction is their limited processability. In this study, we successfully synthesized UiO-66-COOH aerogel and UiO-66-2COOH aerogel, which exhibit high proton conductivities and remarkable temperature cycling stability in terms of performance and structural integrity.

Freeze-Cast MIL-53(Al) Porous Materials with High Thermal Insulation and Flame Retardant Properties.

The development of materials with superior thermal insulation and flame retardancy is critical for industrial applications and daily life. Metal-organic framework (MOF)@poly(vinyl alcohol) (PVA) (MOF@PVA) aerogel composites have demonstrated remarkable thermal insulation and flame retardancy properties. In this work, MIL-53(Al) was directly mixed with PVA and formed by freeze-drying, and the influence of the pore structure on the thermal insulation and flame retardancy properties of the materials was investigated.

Preparation, acid modification and catalytic activity of kaolinite nanotubes in α-pinene oxide isomerization.

In this work kaolinite nanotubes (KNT) were obtained from commercial kaolin AKF-78 (Uzbekistan) by starting material sequential intercalation by DMSO and methanol, followed by treatment with a cetyltrimethylammonium chloride solution. Acid functionalization of KNT for catalytic applications was successfully performed for the first time using a two-step treatment with piranha solution (HSO-HO), which resulted in the removal of organic impurities as synthetic artifacts and an increase in specific surface area by 3.9 times (up to 159 m g), pore volume by 1.

In Situ Pyrolysis of ZIF-67 to Construct CoN@ZIF-67 for Photocatalytic CO Cycloaddition Reaction.

The development of heterogeneous catalysts with abundant active sites is pivotal for enhancing the efficiency of photothermal CO conversion. Herein, we report the construction of CoN@ZIF-67 through the in situ pyrolysis of ZIF-67 under low-temperature pyrolysis conditions. During the pyrolysis process, the crystal structure of ZIF-67 is predominantly preserved concurrently with the formation of CoN nanoparticles (NPs) within the ZIF-67 pores.

Achieving High Proton Conductivity in MIL-91(Al) Aerogel.

The processability and sustainability of proton conductors are two important indicators of their application. Here, MIL-91(Al) with an intrinsic proton conduction framework originating from protonated phosphonate groups was cross-linked with poly(vinyl alcohol) (PVA) to obtain MIL-91(Al) aerogel through freeze-drying. This simple and inexpensive strategy not only facilitated the processing of MIL-91(Al) powder but also resulted in a molded MIL-91(Al) aerogel having a high proton conductivity of 1.

2-Amino-benzoxazole-oxalic acid (2/1).

In the title compound, 2CHNO·CO , proton transfer from oxalic acid to the N atom of the heterocycle has occurred to form a 2:1 molecular salt. In the extended structure, N-H⋯O hydrogen bonds link the components into [100] chains, which feature (8) and (14) loops.

Synthesis and structure of -bis-(4-amino-3-nitro-benzoato-κ)bis-(4-amino-3-nitro-benzoic acid-κ)di-aqua-manganese(II) dihydrate.

The manganese title complex, [Mn(CHNO)(CHNO)(HO)]·2HO, is one of the first 4-amino 3-nitro-benzoic acid (4 A3NBA) monoligand metal complexes to be synthesized. It crystallizes in the centrosymmetric monoclinic space group 2/ with the complex mol-ecules located on inversion centers. Four 4 A3NBA ligand mol-ecules are monodentately coordinated by the Mn ion through the carb-oxy-lic oxygen atoms while the other two positions of the inner coordination sphere are occupied by water mol-ecules, giving rise to a distorted octa-hedron, and two water mol-ecules are in the outer coordination sphere.

Tetra-aqua-(ethane-1,2-di-amine-κ,')nickel(II) naphthalene-1,5-di-sulfonate dihydrate.

The reaction of ethane-1,2-di-amine (en, CHN), the sodium salt of naphthalene-1,5-di-sulfonic acid (HNDS, CHOS), and nickel sulfate in an aqueous solution resulted in the formation of the title salt, [Ni(CHN)(HO)](CHOS)·2HO or [Ni(en)(HO)](NDS)·2HO. In the asymmetric unit, one half of an [Ni(en)(HO)] cation and one half of an NDS anion, and one water mol-ecule of crystallization are present. The Ni cation in the complex is positioned on a twofold rotation axis and exhibits a slight tetra-gonal distortion of the -NiON octa-hedron, with an Ni-N bond length of 2.

Synthesis, structure and Hirshfeld surface analysis of a coordination compound of cadmium acetate with 2-amino-benzoxazole.

A first coordination compound of 2-amino-benzoxazole (), namely, bis-(2-amino-benzoxazole-κ )bis-(acetato-κ ,')cadmium(II), [Cd(CHCOO)()], has been synthesized from ethanol solutions of Cd(CH(COO) and . In the monoclinic crystals with the space group 2/, the cadmium ions coordinate two neutral mol-ecules in a monodentate fashion through the oxazole N atom, while two acetate ligands are coordinated through the O atoms in a bidentate manner. The coordination polyhedron of the central ion is substanti-ally distorted octa-hedral.

Synthesis, crystal structure and Hirshfeld surface analysis of -poly[[bis-(semicarbazide-κ ,)copper(II)]-μ-sulfato-κ :'].

The title polymer, [Cu(SO)(CHNO)] , has been synthesized from aqueous solutions of CuSO and semicarbazide. In the crystal structure, the Cu atoms are chelated by two neutral semicarbazide mol-ecules through the oxygen atom and a nitro-gen atom of the amino group. The remaining two positions of the Jahn-Teller-distorted octa-hedral coordination sphere are occupied by oxygen atoms of two sulfate anions in the axial positions.

Synthesis, crystal structure and Hirshfeld surface analysis of hexa-aqua-nickel(II) bis-(4-hy-droxy-benzoate) dihydrate.

The title compound, [Ni(HO)](PHB)·2HO () (PHB = 4-hy-droxy-benzoate, CHO), was obtained by the reaction of NiCl, 4-hy-droxy-benzoic acid (PHBA) and mono-ethano-lamine in aqueous ethanol solution. The Ni ion is coordinated by six water mol-ecules and is located on an inversion center. The outer coordination sphere in the asymmetric unit comprises one PHB anion and one water mol-ecule, the compound is a salt and a hydrate consisting of three components.

Crystal structure and Hirshfeld surface analysis of the ortho-rhom-bic polymorph of a Zn complex with 3,5-di-nitro-benzoic acid and ethyl-enedi-amine.

During systematic investigations of the biological action enhancement of well known compounds, a new metal complex, namely, bis-(3,5-di-nitro-benzoato)(ethane-1,2-di-amine)zinc(II), [Zn(CHNO)(CHN)], was synthesized and the structure of its ortho-rhom-bic form has determined. The synthesis and crystal structure of the monoclinic polymorph has previously been reported [Ibragimov (2020 ▸). , 45-50].

Conformational dimorphism in o-nitrobenzoic acid: alternative ways to avoid the O...O clash.

Polymorphism is a challenging phenomenon and the competitive packing alternatives which are characteristic for polymorphs may be encountered for essentially rigid molecules. A second crystal form of the well known compound o-nitrobenzoic acid, C7H5NO4, an important intermediate in the production of dyes, pharmaceuticals and agrochemicals, is described. Although obtained serendipitously, its intra- and intermolecular features match expectations from database searches and theoretical calculations.

Crystal structure of trans-bis-(di-ethano-lamine-κ(3) O,N,O')manganese(II) bis-(3-amino-benzoate).

Reaction of m-amino-benzoic acid (MABA), di-ethano-lamine (DEA) and MnCl2·4H2O led to the formation of the title salt, [Mn(C4H11NO2)2](C7H6NO2)2. In the complex cation, the Mn(2+) ion is located on an inversion centre and is coordinated by two symmetry-related tridentate DEA mol-ecules, leading to the formation of a slightly distorted MnN2O4 octa-hedron. The MABA(-) counter-anions are connected to the complex ion by a pair of rather strong O-H⋯O hydrogen bonds, yielding a 1:2 supra-molecular aggregate.

Crystal structure of bis-(tri-ethano-lamine-κ(3) N,O,O')nickel(II) bis-(3-hy-droxy-benzoate) tetra-hydrate.

The reaction of 3-hy-droxy-benzoic (m-hy-droxy-benzoic) acid (MHBA), tri-ethano-lamine (TEA) and Ni(NO3)2 in aqueous solution led to formation of the hydrated title salt, [Ni(C6H15NO3)2](C7H5O3)·4H2O. In the complex cation, the Ni(2+) ion is located on an inversion centre. Two symmetry-related TEA ligands occupy all coordination sites in an N,O,O'-tridentate coordination, leading to a slightly distorted NiN2O4 octa-hedron.

Charge density of the biologically active molecule (2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid.

(2-Oxo-1,3-benzoxazol-3(2H)-yl)acetic acid is a member of a biologically active class of compounds. Its molecular structure in the crystal has been determined by X-ray diffraction, and its gas phase structure was obtained by quantum chemical calculations at the B3LYP/6-311++G(d,p) level of theory. In order to understand the dynamics of the molecule, two presumably soft degrees of freedom associated with the relative orientation of the planar benzoxazolone system and its substituent at the N atom were varied systematically.

9,9'-(Biphenyl-2,2'-di-yl)difluoren-9-ol 4-methyl-pyridine solvate.

The title compound, C(38)H(26)O(2)·C(6)H(7)N, crystallized as a host-guest complex from a solvent mixture of 4-methyl-pyridine and acetone. The dihedral angle between the rings in the biphenyl unit is 87.06 (3)°.

Redetermnation of lagochiline monohydrate.

In the title compound, C(20)H(36)O(5)·H(2)O, previously studied by film methods [Vorontsova et al. (1975 ▶). Izvest.