0000000001314463

AUTHOR

Yathreb Oueslati

Growth, single crystal investigation, hirshfeld surface analysis, DFT studies, molecular docking, physico-chemical characterization and, in vitro, antioxidant activity of a novel hybrid complex

Abstract Interaction of the diphosphoric acid (H4P2O7) and organic ligand (3.4-dimethylaniline) with transition metal ions, cobalt (II) chloride leads to the formation of novel stable Co(II)-diphosphate cluster with empirical formula (C8H12N)2[Co(H2P2O7)2(H2O)2].2H2O. The structure of the synthesized material was confirmed by single crystal XRD at 120 ​K. The crystal was plate and crystallized in the triclinic P 1 ¯ space group with a ​= ​7.5340(4) A, b ​= ​7.5445(4) A, c ​= ​13.6896(8) A, α ​= ​84.215(5)°, β ​= ​76.038(5)°, γ ​= ​74.284(5)°, V ​= ​726.38(7) A3 and Z ​= ​1. Full-matrix least-squares refinement converged at R ​= ​0.035 and Rw ​= ​0.088 for 3636 independent observed reflectio…

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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, ? = 74.507(2)°, ? = 89.980(2)°, ? = 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 associate…

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CCDC 2059295: Experimental Crystal Structure Determination

Related Article: Yathreb Oueslati, Youness El Bakri, Arto Valkonen, Carlos J. Gómez García, El Hassane Anouar, Wajda Smirani|2021|J.Solid State Chem.|301|122319|doi:10.1016/j.jssc.2021.122319

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CCDC 1900203: Experimental Crystal Structure Determination

Related Article: Yathreb Oueslati, Sevgi Kansız, Arto Valkonen, Thameur Sahbani, Necmi Dege, Wajda Smirani|2019|J.Mol.Struct.|1196|499|doi:10.1016/j.molstruc.2019.06.110

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