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Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-?N1)bis-(2,4,6-tri-methyl-benzoato-?O)zinc.

ABSTRACT: The asymmetric unit of the title complex, [Zn(C10H11O2)2(C6H6N2O)2(H2O)], contains one half of the complex mol-ecule, and the ZnII cation and the water O atom lie on a twofold rotation axis. The ZnII cation is coordinated by two carboxyl-ate O atoms of the two symmetry-related 2,4,6-tri-methyl-benzoate (TMB) anions and by the water O atom at distances of 2.0311?(16) and 2.076?(2)?Å to form a slightly distorted trigonal-planar arrangement, while the distorted trigonal-bipyramidal coordination sphere is completed by the two pyridine N atoms of the two symmetry-related monodentate nicotinamide (NA) ligands at distances of 2.2066?(19)?Å in the axial positions. In the crystal, mol-ecules are linked via inter-molecular N-H?O and O-H?O hydrogen bonds with R22(12), R33(10) and R33(16) ring motifs, forming a double-column structure running along the c-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H?H (58.4%), H?C/C?H (20.3%) and H?O/O?H (18.3%) inter-actions.

SUBMITTER: Hokelek T 

PROVIDER: S-EPMC5588578 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-κ<i>N</i><sup>1</sup>)bis-(2,4,6-tri-methyl-benzoato-κ<i>O</i>)zinc.

Hökelek Tuncer T   Aşkın Gülçin Şefiye GŞ   Özkaya Safiye S   Necefoğlu Hacali H  

Acta crystallographica. Section E, Crystallographic communications 20170821 Pt 9

The asymmetric unit of the title complex, [Zn(C<sub>10</sub>H<sub>11</sub>O<sub>2</sub>)<sub>2</sub>(C<sub>6</sub>H<sub>6</sub>N<sub>2</sub>O)<sub>2</sub>(H<sub>2</sub>O)], contains one half of the complex mol-ecule, and the Zn<sup>II</sup> cation and the water O atom lie on a twofold rotation axis. The Zn<sup>II</sup> cation is coordinated by two carboxyl-ate O atoms of the two symmetry-related 2,4,6-tri-methyl-benzoate (TMB) anions and by the water O atom at distances of 2.0311 (16) and 2.076   ...[more]

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