Crystal structure and Hirshfeld surface analysis of (μ-2-{4-[(carboxylatomethyl)carbamoyl]benzamido}acetato-κ² O:O′)bis[bis(1,10-phenanthroline-κ² N,N′)copper(II)] dinitrate N,N′-(1,4-phenylenedicarbonyl)diglycine monosolvate octahydrate

Abstract

The centrosymmetric binuclear complex cation of the title compound, [Cu2(C12H10N2O6)(C12H8N2)4](NO3)2·C12H12N2O6·8H2O, is composed of a CuII atom with a distorted trigonal–bipyramidal coordination environment defined by four N atoms from two bidentate 1,10-phenanthroline ligands and one oxygen atom from one-half of the monodentate N,N′-(1,4-phenylenedicarbonyl)diglycinate anion. The asymmetric unit is completed by one-half of the N,N′-(1,4-phenylenedicarbonyl)diglycine solvent molecule, which is located on a centre of inversion, by one nitrate counter-anion and four water molecules. In the crystal, the cationic complexes are linked via intermolecular π–π stacking and through lone-pair...π interactions involving the N,N′-(1,4-phenylenedicarbonyl)diglycinate anion and the phenanthroline ligands. The N,N′-(1,4-phenylenedicarbonyl)diglycine solvent molecule is involved in classical and non-classical hydrogen-bonding interactions, as well as π–π stacking interactions. The centroid-to-centroid distances between aromatic entities are in the range 3.5402 (5)–4.3673 (4) Å. The crystal structure is stabilized by further C—H...O contacts as well as by O—H...O and N—H...O hydrogen bonds between water molecules, the nitrate anions, the N,N′-(1,4-phenylenedicarbonyl)diglycinate ligands, N,N′-(1,4-phenylenedicarbonyl)diglycine solvent molecules and phenanthroline ligands, giving rise to a supramolecular framework. A Hirshfeld surface analysis was carried out to quantify these interactions.

A Scintillating One-Dimensional Coordination Polymer Based on Cadmium(II), N,N′-(1,4-Phenylenedicarbonyl)diglycinate, and 2,2′-Bipyridine: Crystal Structure, Hirshfeld Surface Analysis, and Luminescence Lifetime Properties †

“…2 for details). The bond lengths of the carboxylate group of the N,N -(1,4-phenylenedicarbonyl)-diglycinate ligands [C16-O1 = 1.254 (4) and C16-O2 = 1.256 ( 5) Å] as well as [C12-O4 = 1.249 (7) and C22-O2 = 1.226 ( 6) Å] indicate a delocalized bonding arrangement and are within the range of values found in previously described structures containing the N,N -(1,4phenylenedicarbonyl)diglycine as ligand and as solvent molecule [24,25].…”

“…Therefore, the synthetic approach is to block several parts of a metal coordination environment with mentioned bidentate aromatic ligands and a simultaneously increasing of the π-π-stacking interactions in the designed CP. In previously published works, during the search for new CP based scintillators, the coordination behavior of the N,N′-(1,4-phenylenedicarbonyl)diglycine in combination with mentioned electron-deficiency aromatic ligands and different first-row d-block metals or its complexes has been investigated and described in detail [24][25][26][27]. In the present work, a novel scintillating coordination polymer based on Cadmium(II), a metal center bridging and doubly bidentate N,N′-(1,4-phenylenedicarbonyl)diglycinate and bidentate bipyridine ligand has been synthesized (Scheme 1).…”

Facile Ultrasound‐Based Synthesis, SC‐XRD, DFT Exploration of the Substituted Acyl‐Hydrazones: An Experimental and Theoretical Slant towards Supramolecular Chemistry

“…Hirshfeld surface (HS) analysis was conducted for the account of intermolecular interactions into the chemical structures of CPPAH and MBPAH compounds [11–12,13] . HS plots are utilized to explore the strongest as well as intermediate interactions via red and white colors, respectively [44] .…”

“…Hirshfeld surface (HS) analysis was conducted for the account of intermolecular interactions into the chemical structures of CPPAH and MBPAH compounds. [11][12]13] HS plots are utilized to explore the strongest as well as intermediate interactions viared and white colors, respectively. [44] The key interactions are red highlighted on the HS diagram whereupon contact ranges are short lived compared with interacting atoms van der Waals radii.…”

Green Synthesis, SC-XRD, Non-Covalent Interactive Potential and Electronic Communication via DFT Exploration of Pyridine-Based Hydrazone

“…The HS analysis calculates the percentage of significant non-covalent interactions contributions [77][78][79][80][81][82]. The HS mapped with properties like d norm , d e , d i , shape index, curvedness, and the 2D fingerprint plots of HBPAH are shown in Figure 5, Figures S5 and S6 (Supplementary Information).…”