Homopiperazine-1,4-diium bis­[hexa­aqua­cobalt(II)] tris­ulfate

In the title compound, (C5H14N2)[Co(H2O)6]2(SO4)3, the cationic framework is built up of mixed organic–inorganic fragments, namely [Co(H2O)6]2+ and [C5H14N2]2+. The [Co(H2O)6]2+ cations form unconnected octa­hedra. Sulfate anions inter­calated between cationic species connect them via N—H⋯O and O—H⋯O hydrogen bonds and electrostatic inter­actions

Bis(4-aminopyridinium) hexaaquanickel(II) bis(sulfate)

In the title compound, (C5H7N2)2[Ni(H2O)6](SO4)2, the NiII cation is located on an inversion centre and is coordinated by six aqua ligands in a slightly distorted octahedral coordination environment. The [Ni(H2O)6]2+ ions are connected through an extensive network of O—H...O hydrogen bonds to sulfate anions, leading to the formation of layers parallel to (001). The 4-aminopyridinium cations are located between these layers and are connected to the anionic framework by N—H...O hydrogen bonds. Weak π–π interactions between the pyridine rings, with a centroid–centroid distance of 3.754 (9) Å, provide additional stability to the crystal packing

Tetraaquabis(piperazin-1-ium)cobalt(II) bis(sulfate) dihydrate

In the centrosymmetric title compound, [Co(C4H11N2)2(H2O)4](SO4)2·2H2O, the CoII atom is coordinated in a distorted octahedral geometry by four water O atoms and two piperazinium N atoms. These four water O atoms define an equatorial plane with a maximum deviation of 0.0384 (1) Å while the two piperazinium N atoms complete the octahedron in the axial positions. Neighboring complex molecules and sulfate anions are connected through an extensive network of N—H...O and O—H...O hydrogen bonds, which link the different chemical species into layers in the ab plane. Additional Owater—H...O hydrogen bonds involving the non-coordinating water molecules and C—H...O interactions connect these layers into a three-dimensional supramolecular structure

Synthesis, crystal structure, DFT calculations, Hirshfeld surface, vibrational and optical properties of a novel hybrid non-centrosymmetric material (C10H15N2)2H2P2O7

This present work undertakes the study of a novel organic–inorganic hybrid material, which has been obtained successfully by an acid-base reaction at room temperature and structurally studied by the single crystal X-ray diffraction method. (C10H15N2)2H2P2O7 crystallizes in the triclinic system with the non-centrosymmetric space group P1 with the following lattice parameters: a = 5.9159(2) Å, b = 13.8451(6) Å, c = 14.5973(5) Å, α = 74.507(2)°, β = 89.980(2)°, γ = 89.231(2)° with V = 1152.06(8) Å3 and Z = 2. The X-ray structural analysis supported by a detailed Hirshfeld 2D fingerprint plots has been performed to elucidate the different inter-contacts in the crystal structure mainly associated with N–H⋯O, O–H⋯O and C–H⋯O between the different entities. An infrared spectrum was registered to reveal the vibrational modes of the title compound. The optical measurements have been carried out at room temperature. Theoretical calculations, which are quantum chemical techniques, based in density functional theory (DFT) method in the ground state will be devoted to study the vibrational frequencies and structural parameters of the investigated molecule by using DFT/B3LYP/6-311G(d,p) basis set. The calculated geometric parameters and vibrational frequencies are in good line with their experimental data.peerReviewe