000145177 001__ 145177 000145177 005__ 20241003094705.0 000145177 0247_ $$2doi$$a10.1007/s10870-024-01028-z 000145177 0248_ $$2sideral$$a139962 000145177 037__ $$aART-2024-139962 000145177 041__ $$aeng 000145177 100__ $$aSaadallah, Yaakoub 000145177 245__ $$aThe Versatility of the Dicyanamide Anion (Dca) as a Bridging Ligand: Synthesis, Structure and Theory of a Unique Ladder Chain Consisting of 2 µ1,5-dca Bridged Dinuclear Cu2(dca)2 Units with Additional µ1,3-dca Bridges Along the Chain 000145177 260__ $$c2024 000145177 5060_ $$aAccess copy available to the general public$$fUnrestricted 000145177 5203_ $$aThe synthesis and structural details of a mixed-ligand Cu(II) coordination compound, specifically catena-poly[bis(dicyanamido)(1,10-phenanthroline-5,6-dione)copper(II)] 1, are reported. The title compound was synthesized utilizing a solvothermal method by employing dicyanamide, 1,10-phenanthroline-5,6-dione (phendione) and copper(II) sulfate pentahydrate (CuSO4•5H2O) as the starting materials. The title compound was characterized by standard analytical and spectroscopic methods. The 3D structure was determined by single-crystal X-ray diffraction. Examination of the supramolecular interaction patterns indicates that the stability of the ladder structure is achieved by the bridging dca anions and the presence of weak hydrogen-bonding contacts, specifically C-H···O and C-H···N bonds, as well as C-O/N···π interactions. These interactions together contribute to the formation of a ladder-type infinite chain structure. The generated structure has been theoretically investigated with Hirshfeld surface analysis, QTAIM and NCI analysis to reveal the interaction energies and bonds present inside and between molecules. The non-covalent interactions present in the crystal structure were further investigated theoretically, with particular attention to the cooperative C ≡ N···π(py) and N···π(hole) interactions involving the dicyanamide ligand and nitrile moieties in the compound. The solid-state stability of compound 1 appears to be strongly influenced by the cooperative effect of H-bonding interactions as well as the C ≡ N···π(py) and N···π(hole) contacts, as confirmed by theoretical calculations. 000145177 536__ $$9info:eu-repo/grantAgreement/ES/AEI/PID2022-140244NB-I00$$9info:eu-repo/grantAgreement/ES/MICINN/RYC-2017-22853 000145177 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/ 000145177 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion 000145177 700__ $$aSetifi, Zouaoui 000145177 700__ $$aFerjani, Hela 000145177 700__ $$aGlidewell, Christopher 000145177 700__ $$aJelsch, Christian 000145177 700__ $$aSetifi, Fatima 000145177 700__ $$aGil, Diego M. 000145177 700__ $$aEcheverria, Jorge$$uUniversidad de Zaragoza 000145177 700__ $$aReedijk, Jan 000145177 7102_ $$12010$$2760$$aUniversidad de Zaragoza$$bDpto. Química Inorgánica$$cÁrea Química Inorgánica 000145177 773__ $$g(2024), [11 pp.]$$pJ. chem. crystallogr.$$tJournal of chemical crystallography$$x1074-1542 000145177 8564_ $$s2210777$$uhttps://zaguan.unizar.es/record/145177/files/texto_completo.pdf$$yVersión publicada 000145177 8564_ $$s2022883$$uhttps://zaguan.unizar.es/record/145177/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada 000145177 909CO $$ooai:zaguan.unizar.es:145177$$particulos$$pdriver 000145177 951__ $$a2024-10-03-08:56:29 000145177 980__ $$aARTICLE