Following the neodymium perchlorate complex with a new Schiff base diben-zoylsemicarbazone, [Nd(C
16H
16N
6O
2)
2(H
2O)
2](ClO
4)
3, another neodymium mixed-coordinated thio-cyanate and nitrate complex [Nd(C
16H
16N
6O
2)(NO
3)(NCS)
2H
2O] 3CH
3(CO)CH
3with the same lig-and was synthesized. Compared with neodymium perchlorate complex, only one chain ligand takes part in the coordination. The excess coordination sites are satisfied by two thiocyanate ions, one ni-treate ion and one water molecule. The C. N. of neodymium is 9. The crystal structure of this complex was determined as follows: P1 space group. The cell constants are:α=10.866(2)Å, b=13. 687(3)Å, c=15.133(3)Å, α=98. 75(4)°,β=107. 64(5)°,γ=112. 14(5)°. The final deviation factor R=0. 075. The electronic structure of model molecule for this complex has been calculated by INDO method. The result shows that coordination bond formed by NCS-is much strongerthan that formed by
group. It should be due to the fact that besides σ coordination bondthere isπd interaction be ween NCS
-and Nd(Ⅲ).