Crystal structure of catena-poly[hexakis(μ₂-chlorido)-hexakis(4-(1H-pyrazol-5-yl)pyridine-κN)tricadmium(II)], Cd₃C₄₈H₄₂Cl₆N₁₈

Abstract

CCDC no.: 1527567A part of the polymeric title crystal structure is shown in the figure. Tables 1 and 2 contain details on crystal structure and measurement conditions and a list of the atoms including atomic coordinates and displacement parameters. Source of material3-(4-Pyridyl)pyrazole (0.04 g, 0.3 mmol) and CdCl 2 (0.07 g, 0.4 mmol) were added to H 2 O (10 mL) in a Teflon-lined stainless steel reactor. The mixture was heated at 393 K for 3 d, and then slowly cooled down to room temperature. Colorless block crystals of the title compound were obtained. Experimental detailsThe hydrogen atoms were placed at calculated positions with the SHELX program (AFIX options: 43 and 147) [16]. DiscussionCoordination polymers (CPs) have attracted worldwide attention not only for their potential applications in the fields of photochemical areas [1], gas adsorption and separation [2], molecular magnetism [3], heterogeneous catalysis [4,5], and nonlinear optics [6] but also for their intriguing topologies and crystal packing motifs [7][8][9]. However, it is still a challenge to exactly predict the structure of CPs. The selfassembly processes of CPs are influenced by many factors, such as organic ligands [8-10], pH value [11], solvent, temperature, and reagent concentration [12][13][14][15]. In recent years, noncovalent interactions, such as hydrogen-bonding and ionic interactions between building units are also considered as important factors in the self-organization of the frameworks. N-donor ligands have been to date the most popular choice for the construction of divalent metal CPs, wherein the geometric disposition of the N-donor ligands and their numerous possible binding modes play a crucial role in structure formation, in tandem with coordination geometry preferences. The crystal structure of the title compound comprises two crystallographically independent Cd(II) cations, three 3-(4-Pyridyl)pyrazole ligands and three Cl atoms. The coordination geometry around both Cd(II) centers is best described as a