Two new doubly μ 1,1-N3 bridged (1 and 3) and six new doubly μ 1,1-NCO bridged NiII complexes (2, 4-8) with six different N3O donor Schiff base ligands have been synthesized and magneto-structurally characterized. All these neutral complex molecules are isostructural and constitute edge sharing bioctahedral structures. Magnetic studies revealed that all these complexes exhibit ferromagnetic interaction through bridging pseudohalides with ferromagnetic coupling constant J being significantly higher for azide-bridged complexes than that of the cyanate analogues. This is consistent with the literature reported data and also the presence of polarizable π systems and two different N and O donor atoms in cyanate ion, rendering it a poor magnetic coupler in comparison to azide analogues. Although, the magneto-structurally characterized doubly μ 1,1-N3 bridged NiII complexes are abundant, only few such complexes with μ 1,1-bridging NCO- ions are reported in the literature. Remarkably, addition of these six new examples in this ever-growing series of doubly μ 1,1-NCO bridged systems gives us an opportunity to analyse the precise magneto-structural correlation in this system, showing a general trend in which the J value increases with an increase in bridging angles. Therefore, the high degree of structural and magnetic resemblances by inclusion of six new examples in this series is the major achievement of the present work. An elaborate DFT study was performed resulting in magneto-structural correlation showing that nature and value of the J-parameter is defined not only by Ni-Nb-Ni bond angles, but an important role is also played by the Ni1-Ni2-Nb-Xt dihedral angle (Nb and Xt are bridging N and terminal N or O atom of bridging ligands, respectively).

Department of Chemistry CICECO Aveiro Institute of Materials University of Aveiro 3810 193 Aveiro Portugal

Department of Chemistry Gokhale Memorial Girls' College 1 1 Harish Mukherjee Road Kolkata 700020 India

Department of Chemistry Panskura Banamali College Panskura RS WB 721152 India

Department of Inorganic Chemistry Faculty of Science Palacký University 17 Listopadu 12 77146 Olomouc Czech Republic

Faculty of Civil and Geodetic Engineering University of Ljubljana Jamova 2 1000 Ljubljana Slovenia

Institute of Mathematics Physics and Mechanics Jadranska 19 1000 Ljubljana Slovenia

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