Synthesis, crystal structure and Hirshfeld surface analysis of bromido-tetra-kis-[5-(prop-2-en-1-yl-sulf-an-yl)-1,3,4-thia-diazol-2-amine-κN3]copper(II) bromide.

A novel cationic complex, bromido-tetra-kis-[5-(prop-2-en-1-ylsulfan-yl)-1,3,4-thia-diazol-2-amine-κN 3]copper(II) bromide, [CuBr](C5H7N3S2)4Br, was synthesized. The complex crystallizes with fourfold mol-ecular symmetry in the tetra-gonal space group P4/n. The CuII atom exhibits a square-pyramidal coord-ination geometry. The Cu atom is located centrally within the complex, being coordinated by four nitro-gen atoms from four AAT mol-ecules, while a bromine anion is located at the apex of the pyramid. The amino H atoms of AAT inter-act with bromine from the inner and outer spheres, forming a two-dimensional network in the [100] and [010] directions. Hirshfeld surface analysis reveals that 33.7% of the inter-mol-ecular inter-actions are from H⋯H contacts, 21.2% are from S⋯H/H⋯S contacts, 13.4% are from S⋯S contacts and 11.0% are from C⋯H/H⋯C, while other contributions are from Br⋯H/H⋯Br and N⋯H/H⋯N contacts.

2-Amino-benzoxazole-oxalic acid (2/1).

In the title compound, 2C7H7N2O+·C2O4 2-, proton transfer from oxalic acid to the N atom of the heterocycle has occurred to form a 2:1 molecular salt. In the extended structure, N-H⋯O hydrogen bonds link the components into [100] chains, which feature R 2 2(8) and R 4 4(14) loops.

Synthesis, structure and Hirshfeld surface analysis of a coordination compound of cadmium acetate with 2-amino-benzoxazole.

A first coordination compound of 2-amino-benzoxazole (2AB), namely, bis-(2-amino-benzoxazole-κN 3)bis-(acetato-κ2 O,O')cadmium(II), [Cd(CH3COO)2(2AB)2], has been synthesized from ethanol solutions of Cd(CH3(COO)2 and 2AB. In the monoclinic crystals with the space group C21/c, the cadmium ions coordinate two neutral 2AB mol-ecules in a monodentate fashion through the oxazole N atom, while two acetate ligands are coordinated through the O atoms in a bidentate manner. The coordination polyhedron of the central ion is substanti-ally distorted octa-hedral. There are two relatively strong intra-molecular hydrogen bonds in the complex mol-ecule. Additionally, two inter-molecular hydrogen bonds associate complex mol-ecules into columns running in the [10] and [110] directions. The Hirshfeld surface analysis shows that 45.7% of the inter-molecular inter-actions are from H⋯H contacts, 24.7% are from O⋯H/H⋯O contacts and 18.8% are from C⋯H/H⋯C contacts, while other contributions are from N⋯H/H⋯N and O⋯O contacts.

Synthesis, crystal structure and Hirshfeld surface analysis of a cadmium complex of naphthalene-1,5-di-sulfonate and o-phenyl-enedi-amine.

A novel o-phenyl-enedi-amine (opda)-based cadmium complex, bis-(benzene-1,2-di-amine-κ2 N,N')bis-(benzene-1,2-di-amine-κN)cadmium(II) naphthalene-1,5-di-sulfonate, [Cd(C6H8N2)4](C10H6O6S2), was synthesized. The complex salt crystallizes in the monoclinic space group C2/c. The Cd atom occupies a special position and coordinates six nitro-gen atoms from four o-phenyl-enedi-amine mol-ecules, two as chelating ligands and two as monodentate ligands. The amino H atoms of opda inter-act with two O atoms of the naphthalene-1,5-di-sulfonate anions. The anions act as bridges between [Cd(opda)4]2+ cations, forming a two-dimensional network in the [010] and [001] directions. The Hirshfeld surface analysis shows that the primary factors contributing to the supramolecular inter-actions are short contacts, particularly van der Waals forces of the type H⋯H, O⋯H and C⋯H.

Synthesis, crystal structure and Hirshfeld surface analysis of a zinc(II) coordination polymer of 5-phenyl-1,3,4-oxa-diazole-2-thiol-ate.

A new zinc coordination polymer with 5-phenyl-1,3,4-oxa-diazole-2-thiol-ate, namely, catena-poly[zinc(II)-bis-(µ2-5-phenyl-1,3,4-oxa-diazole-2-thiol-ato)-κ2 N 3:S;κ2 S:N 3], [Zn(C8H5N2OS)2] n , was synthesized. The single-crystal X-ray diffraction analysis shows that the polymeric structure crystallizes in the centrosymmetric monoclinic C2/c space group. The ZnII atom is coordinated to two S and two N atoms from four crystallographically independent (L) ligands, forming zigzag chains along the [001] direction. This polymer complex forms an eight-membered [Zn-S-C-N-Zn-S-C-N] chair-like ring with two ZnII atoms and two ligand mol-ecules. On the Hirshfeld surface, the largest contributions come from the short contacts such as van der Waals forces, including H⋯H, C⋯H and S⋯H. Inter-actions including N⋯H, O⋯H and C⋯C contacts were also observed; however, their contribution to the overall stability of the crystal lattice is minor.

The mol-ecular and crystal structures of 2-(3-hy-droxy-prop-yl)benzimidazole and its nitrate salt.

2-(3-Hy-droxy-prop-yl)-1H-benzimidazole, C10H12N2O, which has potential biological activity, can be used as a ligand for complexation with metals. This compound is an electron donor, due to the lone pair of the nitro-gen atom in the imidazole ring. This nitro-gen atom also acts as a proton acceptor. In the crystalline phase, the nitrate salt, namely, 2-(3-hy-droxy-prop-yl)-1H-benzim-id-azol-3-ium nitrate, C10H13N2O+·NO3 -, has been studied. The protonation of the 2-(3-hy-droxy-prop-yl)benzimidazole unit results in significant delocalization of the electron density within the imidazole ring. The salt formation leads to variations in the inter-molecular inter-actions, which were studied by analysis of the Hirshfeld surfaces and two-dimensional fingerprint plots.

5-Amino-1H-benzimidazole-2(3H)-thione: mol-ecular, crystal structure and Hirshfeld surface analysis.

The title compound, C7H7N3S, which has potential biological activity, can be used as a ligand in metal complexation. This compound exists as the thione tautomer in the crystal phase, which is confirmed by the study of its mol-ecular structure. The amino group has pyramidal configuration. In the crystal phase, the two independent mol-ecules in the asymmetric unit form tetra-mers as a result of N-H⋯S hydrogen bonds. These tetra-mers are linked by N-H⋯N hydrogen bonds, forming chains/tubes in the [010] direction. The Hirshfeld surface analysis showed that the highest contribution to the total surface is provided by H⋯H inter-actions as well as S⋯H/H⋯S and C⋯H/H⋯C contacts associated with X-H⋯S hydrogen bonds and X-H⋯C(π) inter-actions.