Synthesis, crystal structure, Hirshfeld surface and void analysis of bis-(μ 2 -4-amino-benzoato-κ 2 O : O ')bis-[bis-(4-amino-benzoato-κ 2 O , O ')di-aquathulium(III)] dihydrate.

Acta crystallographica. Section E, Crystallographic communications(2022)

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摘要
The asymmetric unit of the title compound, [Tm(CHNO)(HO)]·2HO, contains three 4-amino-benzoate () ligands, two coordinated water mol-ecules, a thulium metal ion, and a water mol-ecule of crystallization. The overall structure of the complex () is in the form of a dimer. In the dinuclear thulium complex, symmetry-relevant TmO coordination polyhedra are formed by the O atoms of two chelating 4-amino-benzoate ligands, the O atoms of two non-chelating 4-amino-benzoate ligands, and two water mol-ecules. The Tm-O bond lengths range from 2.216 (3) to 2.471 (3) Å with the Tm⋯Tm separation in the dinuclear complex being 4.7863 (5) Å. The crystal structure features O-H⋯N, N-H⋯O, and O-H⋯O hydrogen-bonding inter-actions. Further stabilization of the crystal packing is due to C-H⋯π and off-set π-π stacking inter-actions. Hirshfeld surface analysis indicates that H⋯H contacts are the most significant contributors to the crystal packing (45.9%). In addition, a void analysis was performed to check the strength of the crystal packing.
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关键词
Hirshfeld analysis,crystal structure,dinuclear thulium complex,p-amino­benzoic acid,single crystal
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