Synthesis, crystal structures, Hirshfeld surface analysis and physico-chemical characterization of two new ZnII and CdII halidometallates

Two new organic–inorganic hybrid materials, based on 1, 3-CycloHexaneBis-(Methyl Amine), abbreviated CHBMA, namely (H2CHBMA)ZnCl4·2H2O (CP1) and (H2CHBMA)CdI4·2H2O (CP2), have been synthesized under mild conditions in acidic media and characterized by single-crystal X-ray diffraction, spectroscopic techniques (13C NMR, FTIR, RAMAN) and thermal analysis. The crystal structures of the two compounds were solved by single-crystal X-ray diffraction methods. Both compounds show a 3-dimensional supramolecular structure directed by various interactions between tetrahalidometallate anions (ZnCl42-, CdI42-), water molecule and organic cations (H2CHBMA)2+. For both compounds, the cyclohexane ring of the template cation is in a chair conformation with the methylammonium substituent in the equatorial positions and the two terminal ammonium groups in a cis conformation but with two different orientations (upward for CP1 and downward for CP2) which influences the supramolecular architecture of the two structures. Hirshfeld surface analysis and the associated two-dimensional finger print plots were used to explore and quantify the intermolecular interactions in the crystals

Single-crystal-to-single-crystal transformation and catalytic properties of new hybrid perhalidometallates

Two new organic–inorganic salts of perhalidometallates with protonated organic amine cations have been synthesized and characterized by X-ray diffraction and thermal analysis. (CHBMAH2) ZnBr4·3/2H2O 1 and (CHBMAH2 )ZnCl4 4 [(CHBMAH2 )2+: 1, 3-cyclohexanebis(methylammonium)] were obtained in single-crystal form. The crystal packing in all of the obtained compounds is governed by the formation of various non-covalent intermolecular forces between tetrahalidometallate anions and organic cations, assisted by water molecules in the hydrates. Hirshfeld surface analysis denotes that the most important contributions to the crystal packing are X···H/H···X (X: Cl, Br, I) and H···H interactions. Interestingly, the compound 1, 3-cyclohexanebis(methylammonium)tetrachlorido-zincate (II) dihydrate, (CHBMAH2 )ZnCl4·2H2O 2, undergoes thermally-triggered single-crystal-to-single-crystal (SCSC) transformation upon dehydration to produce a supramolecular solid compound, 1, 3-cyclohexanebis(methylammonium) tetrachloridozincate (II), (CHBMAH2 )ZnCl4 4. The SCSC transformation causes changes in the lattice parameters and a structural rearrangement. Furthermore, the catalytic properties of (CHBMAH2 )ZnCl4·2H2O 2 and (CHBMAH2 )CdI4·2H2O 3 have been explored in the acetalization process using various uncommon alcohols, beyond methanol or ethanol, for the first time in the literature, with outstanding results, and opening the door to the formation of alternative acetals. © 2021 by the authors. Licensee MDPI, Basel, Switzerland

Bishops who live like princes: Bishop Tebartz-van Elst and the challenge of defining corruption

This article contributes to the debate on defining corruption. Rather than attempting to provide a definitive definition, it uses the case of Franz-Peter Tebartz-van Elst, a German bishop from the diocese of Limburg who stepped down in 2014, to illustrate that the disciplines of law, political science, economics, and anthropology all make important contributions to understanding what corruption is and how it should be conceptualized. Seen through these different lenses, the article argues, the case of “Bishop Bling” can be understood in strikingly different ways. This has ramifications not just for the case itself but also for how analysts understand corruption more broadly. Adopting an overtly interdisciplinary approach does not represent a way to “solve” the definitional dilemma, but it can help analysts understand more about corruption’s multiplicity

The German Music@Home: Validation of a questionnaire measuring at home musical exposure and interaction of young children.

The present study introduces the German version of the original version of the Music@Home questionnaire developed in the UK, which systematically evaluates musical engagement in the home environment of young children. Two versions are available, an Infant version for children aged three to 23 months and a Preschool version for children aged two to five and a half years. For the present study, the original Music@Home questionnaire was translated from English into German and 656 caregivers completed the questionnaire online. A confirmatory factor analysis showed moderate to high fit indices for both versions, confirming the factor structure of the original questionnaire. Also, the reliability coefficients for the subscales (Parental beliefs, Child engagement with music, Parent initiation of singing, Parent initiation of music-making for the Infant version and Parental beliefs, Child engagement with music, Parent initiation of music behavior and Breadth of musical exposure for the Preschool version) ranged from moderate to high fits. Furthermore, the test-retest analysis (N = 392) revealed high correlations for the general factor and all subscales confirming their internal reliability. Additionally, we included language questionnaires for children of two and three years of age. Results showed that higher scores on the Music@Home questionnaire were moderately associated with better language skills in two-year-olds (N = 118). In sum, the study presents the validated German Music@Home questionnaire, which shows good psychometric properties. The two versions of the questionnaire are available for use in order to assess home musical engagement of young children, which could be of interest in many areas of developmental research

Crystal Structure and Hirshfeld Surface Analysis of 3,5-Bis(4-Methoxyphenyl)-4,5-Dihydro-1H-Pyrazole-1-Carbothioamide

The crystal and molecular structure of a pyrazole derivative (3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide) is determined by the single crystal X-ray diffraction analysis at 296 K. In the title compound C18H19N3O2S (a pyrazoline derivative), the pyrazoline ring adopts anenvelopeconformation with the C2 atom bonded to the methoxyphenyl ring as the flap atom. The structure displays C-H horizontal ellipsis S, N-H horizontal ellipsis O intermolecular hydrogen bonding. The structure also exhibits intramolecular hydrogen bonds of N-H horizontal ellipsis N and C-H horizontal ellipsis N types which contribute to the crystal packing and a weak C-H horizontal ellipsis pi interaction. Further, the Hirshfeld surface analysis reveals the nature of intermolecular contacts. The importance of molecular interactions is established fromd(norm), shape index, and fingerprint plot, which provides information about the percentage contribution of individual intermolecular contacts to the surface

Crystal structure and EPR investigation of pyrazinamide containing copper (II) 2-nitrobenzoate single crystal

The crystal structure and paramagnetism in the pyrazinamide containing copper(II) 2-nitrobenzoate single crystal were investigated using X-ray diffraction, Fourier-transform infrared spectroscopy, and electron paramagnetic resonance techniques. X-ray diffraction analysis shows that the complex crystallizes in monoclinic system having two molecules in the unit cell. After using curve fitting method to the electron paramagnetic resonance spectra, anisotropic g and hyperfine A tensors were obtained. The local symmetry, spin Hamiltonian parameters, and molecular bonding coefficients of the paramagnetic Cu²⁺ ion were determined. Perturbation approach was applied to the spin Hamiltonian to calculate the g and A values

(E)-N-(1-Benzothiophen-3-ylmethylidene)-2,6-dimethylaniline

In the title compound, C 17H 15NS, the benzothio-phene residue and the substituted benzene ring are oriented at a dihedral angle of 61.99 (7)°. An intermolecular C - H?? interaction contributes to the stability of the crystal structure

The synthesis, characterization and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide

PMID = 2418492

Aldehyde Substituted Phthalocyanines: Synthesis, Characterization and Investigation of Photophysical and Photochemical Properties

PMID = 2729456

Synthesis and Single Crystal X-Ray Structure of 3,5-Diphenyl-1-(phenylacetyl)-4,5-dihydro-1H-pyrazol

The molecule of the title pyrazole derivative, 3,5-diphenyl-1-(phenylacetyl)-4,5-dihydro-1H-pyrazol, C23H20N2O, is twisted. The compound crystallizes in the monoclinic sp. gr. I2/a with a = 15.3502(13) angstrom, b = 12.7576(8) angstrom, c = 19.625(2) angstrom, = 106.639(7)degrees, and Z = 8. In the compound, the phenyl rings form dihedral angles of 12.01(13)degrees, 80.36(8)degrees, and 86.95(9)degrees with the mean plane of the pyrazole ring (r.m.s. deviation = 0.030 angstrom). The central pyrazole ring, which approximates an envelope conformation, is almost coplanar with one of the phenyl rings. The crystal packing is stabilized by weak intermolecular C-HO hydrogen bonds