In the structure of the title compound, [CdCl2(C4H8N2S)2], the Cd(II) atom is coordinated by two chloride ions and two 1,3-diazinane-2-thione (Diaz) mol-ecules through their S atoms. The geometry around the Cd(II) atom is distorted tetra-hedral, with bond angles in the range 101.55 (7)-117.91 (8)°. The CH2 groups of one Diaz ligand are disordered over two sets of sites with an occupancy ratio of 0.711 (12):0.289 (12). The mol-ecular structure is stabilized by intra-molecular N-H⋯Cl hydrogen-bonding inter-actions, generating a butterfly syn conformation. Inter-molecular N-H⋯Cl and N-H⋯S inter-actions lead to the formation of a three-dimensional network structure. The structure has been determined from a crystal twinned by nonmerohedry, by a 180° rotation around the reciprocal c axis. The twin ratio refined to 0.8866 (6):0.1134 (6).
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http://dx.doi.org/10.1107/S205698901502109X | DOI Listing |
Chem Biodivers
December 2024
Department of Agricultural, Forestry, Food and Environmental Sciences, University of Basilicata, Potenza, Italy.
New Cd(II), Zn(II), and Cu(II) chelates with cetirizine.2HCl (CETZ.2HCl) in incidence of 1,10 phenanthroline monohydrate (Phen.
View Article and Find Full Text PDFHeliyon
September 2024
Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, 21589, B.O. Box 80203, Saudi Arabia.
The research investigates the cytotoxic effects of the stable NH-form of a resorcinol-based Schiff base (HL) and its metal complexes (Zn(II), Cd(II), Cu(II), Ni(II)) on MCF-7 breast cancer cells. The structural characterization was conducted utilizing diverse analytical techniques, including mass spectrometry, elemental analysis, molar conductance, magnetic moment, UV-Vis, IR and ESR. The crystalline state analysis of HL through X-ray crystallography disclosed a hybrid structure comprising two canonical forms, specifically the quinoid and zwitterion, that contribute to resonance and diverse interactions, resulting in the development of a three-dimensional form.
View Article and Find Full Text PDFJ Chem Theory Comput
August 2024
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States.
One commonly observed binding motif in metalloproteins involves the interaction between a metal ion and histidine's imidazole side chains. Although previous imidazole-M(II) parameters established the flexibility and reliability of the 12-6-4 Lennard-Jones (LJ)-type nonbonded model by simply tuning the ligating atom's polarizability, they have not been applied to multiple-imidazole complexes. To fill this gap, we systematically simulate multiple-imidazole complexes (ranging from one to six) for five metal ions (Co(II), Cu(II), Mn(II), Ni(II), and Zn(II)) which commonly appear in metalloproteins.
View Article and Find Full Text PDFACS Appl Mater Interfaces
April 2024
Centro de Química Estrutural, Institute of Molecular Sciences, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisbon, Portugal.
In the present work, three novel halogen-appended cadmium(II) metal-organic frameworks [Cd(L1)(4,4'-Bipy)]·4(DMF) (), [Cd(L2)(4,4'-Bipy)]·3(DMF) (), and [Cd(L3)(4,4'-Bipy)]·2(DMF) () [where L1 = 5-{(4-bromobenzyl)amino}isophthalate; L2 = 5-{(4-chlorobenzyl)amino}isophthalate; L3 = 5-{(4-fluorobenzyl)amino}isophthalate; 4,4'-Bipy = 4,4'-bipyridine; and DMF = ,'-dimethylformamide] have been synthesized under solvothermal conditions and characterized by various analytical techniques. The single-crystal X-ray diffraction analysis demonstrated that all the MOFs feature a similar type of three-dimensional structure having a binuclear [Cd(COO)(N)] secondary building block unit. Moreover, MOFs and contain one-dimensional channels along the -axis, whereas MOF possesses a 1D channel along the -axis.
View Article and Find Full Text PDFEnviron Res
July 2024
Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystems, Xiamen University, Xiamen, 361102, PR China; State Key Laboratory of Marine Environmental Science, Xiamen University, Xiamen, 361102, PR China. Electronic address:
Glomalin-related soil protein (GRSP) is a significant component in the sequestration of heavy metal in soils, but its mechanisms for metal adsorption are poorly known. This study combined spectroscopic data with molecular docking simulations to reveal metal adsorption onto GRSP's surface functional groups at the molecular level. The EXAFS combined with FTIR and XPS analyses indicated that the adsorption of Cd(II), Sr(II), and Ni(II) by GRSP occurred mainly through the coordination of -OH and -COOH groups with the metal.
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