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Using acid–base assays and simple slow evaporation method at ambient temperature, we were successful in producing a novel salt with the chemical formula (C5H14N2)[HgCl4]·H2O. According to single-crystal X-ray diffraction data, the crystal packing was regulated by H-bonds and by Coulomb interactions (also called electrostatic interactions) between distinct entities, which formed a 3D network. The 2D fingerprint plots and the Hirshfeld surface were utilized to examine the effect of intermolecular interactions. FTIR spectroscopy, PL spectroscopy, thermal analysis, and electrical conductivity experiments were also carried out, and the antioxidant activity was tested. [ABSTRACT FROM AUTHOR]

The new coordination compound, [Cu(H2PO4)2(C12N2H8)H2O]·2H2O, was prepared and characterized by physico-chemical studies. In this monomeric complex, the central Cu(II) atom is in a square pyramidal environment and chelated by two nitrogen atoms of 1,10-phenanthroline, two dihydrogeno-monophosphate oxygen atoms and one water oxygen atom. Intermolecular interactions were investigated by Hirshfeld surfaces. The 31P NMR spectrum of this paramagnetic complex displays a relatively sharp peak at 2,070 ppm. The vibrational absorption bands were identified by infrared spectroscopy. Electronic properties such as HOMO and LUMO energies were derived. [ABSTRACT FROM AUTHOR]

Three new [dithiazolylium] x [M(tdas) 2 ] salts are reported (tdas = 1,2,5-thiadiazole-3,4-dithiole). Single-crystal X-ray structures have been obtained for [BDTA] 2 [Fe(tdas) 2 Cl] (1) and [BDTA] 2 [Ni(tdas) 2 ] (2) (BDTA = benzo-1,3,2-dithiazolyl). These are the first examples of integrated anion-cation stacking motifs for [M(tdas) 2 ] x- complexes, as well as the first example of a nondimerized [Fe(tdas) 2 ] - material. [BBDTA][Fe(tdas) 2 ] (3) (BBDTA = benzo-bis-1,3,2-dithiazolyl) is also reported, and the magnetic properties of (1) and (3) have been analyzed, showing (1) to be paramagnetic and (3) to have a mixture of dimer and Curie–Weiss behaviour. [ABSTRACT FROM AUTHOR]

The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 2,5-dichloro-p-phenylendiaminium decachlorotricadmate(II) hexahydrate complex, (C6H8Cl2N2)2[Cd3Cl10]·6H2O, has been reported. The atomic arrangement can be described as built up by an anionic framework, formed by edge-sharing [CdCl6]2− octahedra in linear polymeric chains spreading along the a-axis, while the organic cations surround these latters. The inspection of the Hirshfeld surface analysis helps to discuss the strength of hydrogen bonds and to quantify the inter-contacts, which reveal that H...Cl/Cl...H (38.9%), H...H (13.9%), and Cd...Cl/Cl...Cd (12.4%) are the main interactions that govern the crystal packing of the studied structure. SEM/EDXwas carried out and the powder XRD confirmed the good crystallinity of the material. FT-IR and the DFT calculation reveal the good correlation between the experimental and the theoretical wavenumbers. The HOMO-LUMO energy gap was used to predict the electric conductivity of the compound. Finally, the thermal TGA/DTA analysis shows stability until 380 K. [ABSTRACT FROM AUTHOR]

• A novel hybrid molecular solid, (1–4MPPip)4[C o (NCS)4]2.H2O (I), was prepared. • The vibrational absorption bands were identified by infrared spectroscopy. • The solid-state UV-Visible absorption spectrum obtained at room temperature in order to spotlight the optical properties. • Hirshfeld surface analysis was used to evaluate intermolecular contacts. • Mulliken charge distribution, molecular electrostatic potential (MEP) maps and HOMO and LUMO energy gaps have been computed. A novel hybrid organic-inorganic molecular solid, 1-(4-methoxyphenyl)piperazinium (1–4MPPip) tetra(isothiocyanate)cobalt monohydrate (1–4MPPip) 4 [C o (NCS) 4 ] 2 •H 2 O (I), was prepared using a slow evaporation growth technique at room temperature and characterized by elemental analysis, X-ray crystal structure, spectroscopic and computational studies. The crystal structural analysis reveals that the solid crystallizes in the triclinic space group P 1 ¯. The [Co(NCS) 4 ]2− anions are arranged in pairs along the c -axis direction to form anionic layers parallel to the (a,c) plane. Intermolecular interactions were investigated by Hirshfeld surfaces and contact enrichment tools. The organic entities are grouped into dimers through weak interactions OW-H...N and OW-H...O generated by the water molecules. The robustness of the crystal is also enhanced by C H...π and C H...S intermolecular interactions. Mulliken charge distribution, molecular electrostatic potential (MEP) maps and HOMO and LUMO energy gaps have been computed. The vibrational absorption bands were identified by infrared spectroscopy. The solid-state UV-Visible absorption spectrum of the title compound was obtained at room temperature in order to spotlight the optical properties. Image, graphical abstract [ABSTRACT FROM AUTHOR]

1, 3, 2, 4, 5, go! A new dithiolene ligand, 1,3,2 ‐ dithiazole ‐ 4 ‐ thione ‐ 5 ‐ thiolate (dttt−), which is a stable and diamagnetic monoanion, was prepared. Its tris(dithiolene) complex Cr(dttt)3⋅CS2 is octahedral and forms a dimer through intermolecular interatomic S⋅⋅⋅S and S⋅⋅⋅C contacts in its crystalline state. Magnetic measurements of the complex revealed paramagnetism with intradimer ferromagnetic and interdimer antiferromagnetic interactions. [ABSTRACT FROM AUTHOR]

The chemical preparation, crystal structure, magnetic study and spectroscopic characterization of the new Cu(II) complex with the monodentate ligand 2-amino-4-methylpyrimidine [Cu 2 (CH 3 COO) 4 (C 5 N 3 H 7) 2 ] are reported. The copper atoms are surrounded by one nitrogen atom from one 2-amino-4-methylpyrimidine ligand and four oxygen atoms of CH 3 COO− groups yielding to a penta-coordination of the metal ion. In the structural arrangement, the amino group and the pyrimidine nitrogen atom of neighboring molecules are linked together through a pair of N-H⋯N hydrogen bonds forming a 1-D corrugated chain running along the [111] direction wherein the complex molecules are located parallel to the (a , c) plane at z = ½. Intermolecular interactions were investigated by Hirshfeld surfaces and contact enrichment tools. Mulliken charge distribution, molecular electrostatic potential (MEP) maps and HOMO and LUMO energy gaps have been computed. The vibrational absorption bands were identified by infrared spectroscopy. Magnetic properties were also studied to characterize the complex. Image 1 • A new coordination compound [Cu 2 (CH 3 COO) 4 (C 5 N 3 H 7) 2 ] was synthesized. • The Cu(II) ion is in a slightly distorted square pyramid geometry. • The crystal packing is stabilized by multiple hydrogen bonds. • Hirshfeld surface analysis was used to evaluate intermolecular contacts. • Magnetic properties were studied to characterize the complex. [ABSTRACT FROM AUTHOR]

The crystal structure and magnetic properties of (BDTA) 2 (H 3 O) 2 [Fe(II)(CN) 6 ] ( 1 ), a charge-transfer complex, were investigated. The charge transfer interaction works between BDTA + and Fe(CN) 6 4– in 1 from UV, IR spectra, and single crystal X-ray analyses, although the degree of charge transfer is quite small. Complex 1 forms dark green crystals and is composed of closed-shell ions BDTA + , H 3 O + , and Fe(CN) 6 4– , as deduced from X-ray analysis and magnetic measurements. Although complex 1 is diamagnetic, a paramagnetic material is irreversibly formed upon heating beyond 360 K. The paramagnetic material thus formed remains in the paramagnetic state even upon cooling to 2 K. DSC, TGA, and powder X-ray diffraction measurements revealed that the heating of 1 results in the evaporation of two water molecules per formula unit, leading to large structural changes and decomposition of 1 . The diamagnetic-to-paramagnetic change in 1 may result from the formation of high-spin iron species due to changes in the coordination environment. [ABSTRACT FROM AUTHOR]