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Abstract In this study, a new organic-inorganic hybrid metal compound (C 5 H 14 N 2) 2 [SnCl 6 ] 2 ·5H 2 O was crystallized at room temperature in the orthorhombic system (space group P2 1 2 1 2 1) where the structure is determined by single crystal X-ray diffraction analysis. The examination of the structure shows the cohesion and stability of the atomic arrangement result from the establishment of N—H⋯Cl, O(W)—H(W)⋯Cl, N—H⋯O(W) and O(W)—H(W)⋯O(W) hydrogen bonds between 1-methylpiperazine-1,4-diium (C 5 H 14 N 2)2+cations, isolated (SnCl 6)2– anions and water molecules to form organic and inorganic layers parallel to the (a, c) plane and alternate along the b-axis. Hirshfeld surface analysis was used to investigate intermolecular interactions, as well 2D fingerprint plots were conducted to reveal the contribution of these interactions in the crystal structure quantitatively. The solid phase FTIR and FT-Raman spectra of this compound have been recorded in the regions 400–4000 and 100–500 cm−1, respectively. The vibrational frequencies were also predicted from the calculated intensities by DFT method and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. Besides, the optical proprieties were investigated by UV-visible and photoluminescence spectroscopy studies in the region 200–700 nm and the electronic properties HOMO and LUMO energies were measured by TD-DFT approach. Moreover, this compound was characterized by thermal analysis between 300 and 500 K which revealing two phase transitions. Finally, X-ray photoelectron spectroscopy (XPS) analysis is reported to determine the degree of oxidation of tin in this compound and analyzing the surface chemistry of (C 5 H 14 N 2) 2 [SnCl 6 ] 2 ·5H 2 O. Graphical abstract Image 1 The different characterization techniques of (C 5 H 14 N 2) 2 [SnCl 6 ] 2 ·5H 2 O. Highlights • The crystal structure exhibits organic and inorganic layers parallel to the (a, c) plane and alternate along the b-axis. • The 3D Hirshfield surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions. • The vibrational frequencies were also predicted from the calculated intensities by DFT method and were compared with the experimental frequencies. • The optical properties were studied by UV–visible absorption, photoluminescence spectroscopy studies and XPS technique. • This compound was characterized by thermal analysis between 300 and 500. [ABSTRACT FROM AUTHOR]

A novel hybrid compound, bis(4-methylanilinium)hexachlorostannate(IV) monohydrate, formulated as (C 7 H 10 N) 2 [SnCl 6 ]·H 2 O, has been prepared and characterized by powder and single crystal X-ray diffraction (XRD), Hirshfeld surface analysis, infrared spectroscopy (IR), optical study, differential thermal analysis(DTA) and X-ray photoelectron spectroscopy analysis (XPS). The title compound crystallizes in the monoclinic space group P 2 1 / c with a = 13.093(1)Å, b = 7.093(6)Å, c = 24.152(2)Å, β = 98.536(4)⁰ and V = 2218.4(4) Å 3 . Their crystal structure exhibits alternating inorganic layers parallel to the ( ab ) plane at z = n/2. The different entities, [SnCl 6 ] 2- , organic cations and water molecules, are connected via hydrogen bonds to form a three-dimensional network. The powder XRD data confirms the phase purity of the crystalline sample. The intermolecular interactions were investigated by Hirshfeld surfaces. The vibrational absorption bands were identified by IR spectroscopy and have been discussed. The optical properties of the crystal were studied by using optical absorption, UV–visible absorption and photoluminescence spectroscopy studies. The compound was also characterized by DTA to determine its thermal behavior with respect to the temperature. Finally, XPS technique is reported for analyzing the surface chemistry of this compound. [ABSTRACT FROM AUTHOR]

The new organic-inorganic compound [C 6 H 16 N 2 O](SnCl 6 ).H 2 O was synthesized and single crystals were grown from an aqueous solution through these slow evaporation technique. The atomic arrangement can be described by organic-inorganic layers parallel to the (a, c) plane. These layers are connected via hydrogen bonds (O H⋯O and C H⋯Cl) to build a three dimensional arrangement. The 13 C and 15 N CP-MAS NMR spectra are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy and Raman scattering. DFT calculations allowed the attribution of the IR bands. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions. X-ray photoelectron spectroscopy analysis (XPS) is a technique for analyzing the surface chemistry of a compound. It was employed to measure the elemental composition and electronic state of the elements within a material. The DSC profile shows endothermic peaks centered at approximately 343, 370 and 552 K. [ABSTRACT FROM AUTHOR]