Journal
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Volume 77, Issue -, Pages 193-204Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2052520621000299
Keywords
zinc(II) complex; hydroxypyridinecarboxylic acid; inorganic crystal engineering; trigonal bipyramidal geometry; tau value; CSD; coordination geometry
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Funding
- FWO-MTA [PROJEKT2017-16]
- Nemzeti Kutatasi Fejlesztesi es Innovacios Hivatal, Hungarian Scientific Research Fund [K124544, KH129588, PD128504]
- Magyar Tudomanyos Akademia, J. Bolyai Research Scholarship [BO/00109/17, BO/00146/17]
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The coordination properties of four hydroxypyridinecarboxylates as bidentate ligands with ZIP in the solid state have been studied, and coordination compounds have been synthesized and analyzed by single-crystal X-ray diffraction. The obtained coordination geometries are compared with their previously determined Cu-II analogues, showing similarities and some novel geometries in Zn-II complexes.
The coordination properties of four hydroxypyridinecarboxylates, designed for the treatment of iron-overloading conditions as bidentate O,O'-donor ligands, have been studied with ZIP in the solid state. The coordination compounds [Zn(Al)(2)(H2O)(2)] (1), [Zn(A2)(2)(H2O)] (2), [Zn(A3)(2)(H2O)]center dot 2H(2)O (3) and [Zn-2(B1)(4)(H2O)(2)]center dot 4H(2)O (4), where the ligands are 1-methyl-4-oxidopyridinium-3-carboxylate (A1, C7H6NO3), 1,6-dimethyl-4-oxidopyridinium-3-carboxylate (A2, C8H8NO3), 1,5-dimethyl-4-oxido-pyridinium-3-carboxylate (A3, C8H8NO3) and 1-methyl-3-oxidopyridinium-4-carboxylate (B1, C7H6NO3), have been synthesized and analysed by single-crystal X-ray diffraction. The ligands were chosen to probe (i) the electronic effects of inverting the positions of the O-atom donor groups (i.e. A1 versus B1) and (ii) the electronic and steric effects of the addition of a second methyl group in different positions on the pyridine ring. Two axially coordinated water molecules resulting in a six-coordinated symmetrical octahedron complement the bis-ligand complex of A1. Ligands A2 and A3 form five-coordinated trigonal bipyramidal complexes with one additional water molecule in the coordination sphere, which is a rarely reported geometry for Zn-II complexes. Ligand B1 shows a dimeric structure, where the two Zn2+ dications have slightly distorted octahedral geometry and the pyridinolate O atom of the neighbouring complex bridges them. The coordination spheres of the Zn2+ dications and the supramolecular structures are discussed in detail. The packing arrangements of 1-3 are similar, having alternating hydrophilic and hydrophobic layers, however the similarity is broken in 4. The obtained coordination geometries are compared with their previously determined Cu-II analogues. The study of the individual complexes is complemented with a comprehensive analysis of Zn-II complexes with oxygen donor ligands with data from the Cambridge Structural Database.
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