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International audience; (C6H18N3)4[CuCl5]2[CuCl4]3ꞏ1.42H2O has been prepared and characterized by various physicochemical techniques. Single crystal X-ray diffraction structural analysis has revealed that the title compound belongs to the orthorhombic system with space group Cmca. Its unit cell dimensions are: a = 24.286 (2) Å, b = 14.3082 (14) Å, c = 16.6160 (16) Å, with Z = 4, V = 5773.8 (10) Å 3 and its crystal structure was determined and refined down to R= 0.024 and wR (F 2) = 0.059. The structure contains three crystallographically independent Cu 2+ ions coordinated to chlorine anions in various fashions. Cu1 is five-coordinated, in a distorted square pyramidal fashion, while Cu2 and Cu3 are tetra-coordinated in square planar and distorted tetrahedral fashions, respectively. The entities are interconnected by means of hydrogen bonding [O(W)-H…Cl, N-H…Cl, C-H…Cl and C-H…O(W)] forming a three-dimensional network. Intermolecular interactions were investigated by Hirshfeld surfaces and the contacts of the eight different chloride atoms were notably compared. The vibrational absorption bands were identified by infrared spectroscopy. The optical study was investigated by UV-vis absorption.

Two new organic-inorganic hybrid materials, 1-(2-fluorophenyl)piperazine-1,4-diium tetrachlorocuprate, (C10H15FN2)[CuCl4] (I) and 1-(2-fluorophenyl)piperazin-4-ium nitrate, (C10H14FN2)[NO3] (II), have been synthesized by an acid/base reaction at room temperature in the presence of 1-(2-fluorophenyl)piperazine as an organic-structure directing agent and their structures were determined by single crystal X-ray diffraction. Compound (I), (C10H15FN2)[CuCl4], crystallizes in the monoclinic system and P21/c space group with a = 7.5253 (2), b = 20.6070 (7), c = 9.7281 (3) A, β = 103.6730 (17)°, V = 1465.82 (8) A3 with Z = 4. Full-matrix least-squares refinement converged at R = 0.037 and wR(F2) = 0.088. Compound (II), (C10H14FN2)[NO3], belongs to the monoclinic system, space group P21/c with the following parameters: a = 10.8034 (2), b = 7.5775 (1), c = 14.4670 (3) A, β = 111.761 (2)°, V = 1099.91 (4) A3 and Z = 4. The structure was refined to R = 0.044, wR(F2) = 0.136. In the structures of (I) and (II), the anionic and cationic entities are interconnected by means of set of hydrogen bonding contacts forming three-dimensional networks. Intermolecular interactions were investigated by Hirshfeld surfaces and the contacts of the four different chloride atoms were notably compared. The results of the optimized molecular structure are presented and compared with the experimental one. The Molecular Electrostatic Potential (MEP) maps and the HOMO and LUMO energy gap of both compounds were computed. The vibrational absorption bands were identified by infrared spectroscopy. Theory (DFT) calculations of normal mode frequencies are compared with experimental ones.

International audience; A new organic-inorganic hybrid material, 1-amonioethylpiperazine-1, 4-diium tetrachloridozincate(II) chloride, (C6H18N3)[ZnCl4]Cl, has been synthesized and characterized by various physicochemical techniques including UV-visible absorption, Infra-Red (IR), Raman and NMR spectroscopies. The compound crystallizes in the monoclinic system and P21 space group with Z = 2 and the following unit cell dimensions: a = 7.1728 (6), b = 12.4160 (11), c = 8.0278 (7) Å, β = 97.513 (1)°, V = 708.80 (11) Å 3. In this structure, the Zn 2+ ion, surrounded by four chlorides, adopts a distorted tetrahedral coordination geometry. The structure of this compound consists of monomeric 1-amonioethylpiperazine-1, 4-diium trications and monomeric [ZnCl4] 2-and Cl-anions. These entities are interconnected by means of hydrogen bonding contacts [N-H…Cl, C-H…Cl], forming a three-dimensional network. Intermolecular interactions were investigated by Hirshfeld surfaces. More than three quarters of the interaction surface in the crystal packing is constituted by attractive and favored H...Cl hydrogen bonds. The 13C and 15N CP–MAS NMR spectra are discussed and the vibrational absorption bands were identified by infrared and Raman spectroscopy

A 0-dimensional (0D) hybrid compound, (C 6 H 22 N 4 ) 2 H 9 O 4 CdCl 6 CdCl 5 Cl 2 has been prepared by a facile conventional evaporation method. The crystal packing of discrete constituents of [Cd(1)Cl 6 ] octahedra, [Cd(2)Cl 5 ] trigonal bipyramids, Cl – ions, protonated tris(2-aminoethyl)amine molecules ([(C 2 H 7 N) 3 NH] 4+ ) and H 9 O 4 + ions, is stabilized by diverse hydrogen bonds of N-H···Cl, C-H···Cl and C-H···O. Uncommonly, an isolated chlorine ion (i.e. Cl(4)) is fixed at a special position at 12 c (3.) by hydrogen bonds from four surrounding hydrogen atoms at a trigonal pyramidal configuration whereas other chlorine atoms Cl(1), Cl(2) and Cl(3) are stabilized by hydrogen bonds from 2, 2 and 3 hydrogen atoms at bifurcated, linear and trigonal configurations, respectively. The ordered arrangement of [Cl(4) [Cl(4)···H 4 ] trigonal pyramidal configuration upward or downward is responsible for the long c -axis of the title compound. Additionally, a H 9 O 4 + ion is entangled with symmetry restriction and half occupancy. All these features of the title compound add our new knowledge about hydrogen bonds.