If we have a crystal with a coordination number of five, triangular bipyramidal(TBP) and square pyramid(SP) are expected. An intermediate state may also be obtained due to Barry's pseudo-rotation. But if the crystal data did not match any of the structures and the shape deviation was excessive, what structure should be reported? I also used the following formula, but it didn't work. What structure should I report?
•Pictures from reference, Chemistry of coordination compounds by M.M.Pouramini, N.Safari, K.Darzinezhad
Applying the Addison parameter τ5 (a geometric parameter permitting the identification of the geometry around the central atom whether it is trigonal bipyramidal or square pyramidal) to describe the coordination polyhedron.
τ5 = (β-α)/60
where β and α are the two largest ligand–metal–ligand angles of the coordination sphere (τ = 0 for an ideal square pyramidal geometry and τ = 1 for an ideal trigonal bipyramidal geometry)
Refrences :
Hchicha, K., Korb, M., Badraoui, R., & Naïli, H. (2021). A novel sulfate-bridged binuclear copper (II) complex: Structure, optical, ADMET and in vivo approach in a murine model of bone metastasis. New Journal of Chemistry, 45(31), 13775-13784.
I would recommend asking the polynator. It is a free program to find the best matching coordination polyhedron:
https://www.iac.uni-stuttgart.de/forschung/akniewa/downloads/
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