Synthesis, crystal structure, stereochemical and Hirshfeld surface analysis of trans -diaquabis(1-phenylpropane-1,2-diamine-κ 2 N , N ′)nickel(II) dichloride dihydrate

• Published in: Acta crystallographica. Section E, Crystallographic communications Vol. 79; no. 10; pp. 967 - 971
• Main Authors: Akila, Shanmugasundaram, Vidhyasagar, Thankakan, Thiruvalluvar, Aravazhi Amalan, Rajeswari, Krishnan
• Format: Journal Article
• Language: English
• Published: International Union of Crystallography 01.10.2023
• Subjects: dft; distorted octahedral complex; ethylenediamine metal complex; hirshfeld surface analysis; niii complex; synthesis; trans-ni complex; vicinal diamine derivative; x-ray crystal structure
• ISSN: 2056-9890; 2056-9890
• DOI: 10.1107/S2056989023008538

In the hydrated complex salt, [Ni(C 9 H 14 N 2 ) 2 (H 2 O) 2 ]Cl 2 ·2H 2 O, the asymmetric unit comprises of half of the complex cation along with one chloride anion and one non-coordinating water molecule. The central nickel(II) atom is located on an inversion center and is coordinated in a trans octahedral fashion by four N atoms from two bidentate 1,2-diamino-1-phenylpropane ligands in the equatorial plane, and by two oxygen atoms from two water molecules occupying the axial sites. The five-membered chelate ring is in a slightly twisted envelope conformation. The crystal packing features O—H...Cl, N—H...O and N—H...Cl hydrogen bonds. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H...H (56.4%), O...H/H...O (16.4%) and H...Cl (13.3%) interactions. The crystal void volume was calculated to be 15.17%.