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JANA2020 is a program developed for the solution and refinement of regular, twinned, modulated, and composite crystal structures. In addition, JANA2020 also includes a magnetic option for solving magnetic structures from powder and single‐crystal neutron diffraction data. This tool uses magnetic space and superspace symmetry to describe commensurate and incommensurate magnetic structures. The basics of the underlying formulation of magnetic structure factors and the use of magnetic symmetry for handling modulated and non‐modulated magnetic structures are presented here, together with the general features of the magnetic tool. Examples of structures solved in the magnetic option of JANA2020 are given to illustrate the operation and capabilities of the program. [ABSTRACT FROM AUTHOR]

Carbon substituted cobalt bis(dicarbollide) alkyl halides [(1-X-(CH 2 ) n -1,2-C 2 B 9 H 10 )(1,2-C 2 B 9 H 11 )-3,3'-Co]Me 4 N (X = Br, I; n = 1-3) are prepared in high yields (>90%) from their corresponding alcohols without side skeletal substitutions. These species offer access to the synthesis of aromatic cobalt bis(dicarbollide) amines, however only for particular terminal halogen substitution, the propylene pendant arm, and under appropriately controlled reaction conditions. Thus, the compounds substituted at cage carbon atoms with a propylene linker and terminal aromatic amine groups could be prepared. In other cases, numerous irregular reaction pathways occur, undoubtedly as a consequence of the bulky anionic boron cage in close proximity to the reaction site. Among them, an unusual intramolecular hydroboration forming rigidified carbon-to-boron bridged isomeric anions with an asymmetric structure that correspond to formulae [(1,8'-μ-C 2 H 4 )-(1,2-C 2 B 9 H 10 )(1',2'-C 2 B 9 H 10 )-3,3'-Co] - and [(1,7'-μ-C 2 H 4 )-(1,2-C 2 B 9 H 10 )(1',2'-C 2 B 9 H 10 )-3,3'-Co] - is described herein and the former isomer is structurally characterized. This product with a restrained geometry is widely accessible through nucleophile and/or thermally induced decomposition of (pseudo)halides attached to the cage via an ethylene linker. Surprisingly enough, also doubly bridged isomeric species [(1,8-μ-C 2 H 4 -1,2-C 2 B 9 H 9 ) 2 -3,3'-Co] - and [(1,7-μ-C 2 H 4 -1,2-C 2 B 9 H 9 ) 2 -3,3'-Co] - are available in good yield using these methods. Furthermore, other more typical side reactions are discussed, i.e. nucleophilic reactions of propyl halides with Me 3 N formed apparently by disproportionation of Me 4 N + at higher temperatures or with pyridine used as a base.

A novel octahedral distorted coordination complex was formed from a copper transition metal with a bidentate ligand (1,10-Phenanthroline) and characterized by Ultraviolet-visible spectroscopy, Ultraviolet-visible diffuse reflectance spectroscopy, Fourier-transform infrared spectroscopy, Brunauer-Emmett-Teller, Field emission scanning electron microscopy, and Single-crystal X-ray diffraction. The Hirshfeld surface and fingerprint plot analyses were conducted to determine the interactions between atoms in the Cu(II) complex. DFT calculations showed that the central copper ion and its coordinated atoms have an octahedral geometry. The Molecular electrostatic potential (MEP) map indicated that the copper (II) complex is an electrophilic compound that can interact with negatively charged macromolecules. The HOMO-LUMO analysis demonstrated the π nature charge transfer from acetate to phenanthroline. The band gap of [Cu(phen) 2 (OAc)]·PF 6 photocatalyst was estimated to be 2.88 eV, confirming that this complex is suitable for environmental remediation. The photocatalytic degradation of erythrosine, malachite green, methylene blue, and Eriochrome Black T as model organic pollutants using the prepared complex was investigated under visible light. The [Cu(phen) 2 (OAc)]·PF 6 photocatalyst exhibited degradation 94.7, 90.1, 82.7, and 74.3 % of malachite green, methylene blue, erythrosine, and Eriochrome Black T, respectively, under visible illumination within 70 min. The results from the Langmuir-Hinshelwood kinetic analysis demonstrated that the Cu(II) complex has a higher efficiency for the degradation of cationic pollutants than the anionic ones. This was attributed to surface charge attraction between photocatalyst and cationic dyes promoting removal efficiency. The reusability test indicated that the photocatalyst could be utilized in seven consecutive photocatalytic degradation cycles with an insignificant decrease in efficiency., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier Ltd. All rights reserved.)