Hirshfeld Surface Analysis, Crystal Structure and Spectroscopic Studies of a New Cu(II) Halocuprate Salt with Protonated N-Amino-Ethyl-Piperazine

Abstract

(C6H18N3)4[CuCl5]2[CuCl4]3ꞏ1.42H2O has been prepared and characterized by various physicochemical techniques. Single crystal X-ray diffraction structural analysis has revealed that the title compound belongs to the orthorhombic system with space group Cmca. Its unit cell dimensions are: a = 24.286 (2) Å, b = 14.3082 (14) Å, c = 16.6160 (16) Å, with Z = 4, V = 5773.8 (10) Å 3 and its crystal structure was determined and refined down to R= 0.024 and wR (F 2) = 0.059. The structure contains three crystallographically independent Cu 2+ ions coordinated to chlorine anions in various fashions. Cu1 is five-coordinated, in a distorted square pyramidal fashion, while Cu2 and Cu3 are tetra-coordinated in square planar and distorted tetrahedral fashions, respectively. The entities are interconnected by means of hydrogen bonding [O(W)-H…Cl, N-H…Cl, C-H…Cl and C-H…O(W)] forming a three-dimensional network. Intermolecular interactions were investigated by Hirshfeld surfaces and the contacts of the eight different chloride atoms were notably compared. The vibrational absorption bands were identified by infrared spectroscopy. The optical study was investigated by UV-vis absorption.

Synthesis and crystal structure of 4-(2-ammonioethyl)morpholin-4-ium dichloridodiiodidocadmate/chloridotriiodidocadmate (0.90/0.10)

“…This distortion is too large to be attributed uniquely to the structural disorder involving the Cl1 site and suggests the involvement of the Cl atoms in a complex system of N-HÁ Á ÁCl hydrogen bonds as being responsible of the phenomenon. In the organic entity, the morpholine ring adopts a typical chair confirmation and all the geometrical features agree with those found in 4-(2-ammonioethyl)morpholin-4-ium tetrachloridozincate (El Glaoui et al, 2008;Lamshö ft et al, 2011).…”

“…A search of the Cambridge Structural Database (Version 5.37; last update February 2016; Groom et al, 2016) for related compounds showed the appearance of the zinc analogue of formula (C 6 H 16 N 2 O)[ZnCl 4 ] (El Glaoui et al, 2008;Lamshö ft et al, 2011), in which the Zn II atom is coordinated by four Cl atoms in a slightly distorted tetrahedral environment ( 4 = 0.93). In spite of a common symmetry and of a certain similitude in the unit-cell parameters, this and the title compound are not isotypic.…”

Three new quinuclidine-based structures: second harmonic generation response for 1,2-bis(1-azoniabicyclo[2.2.2]octan-3-ylidene)hydrazine dichloride

“…Not only hydrogen-bonding and Coulombic interactions play a significant role (Taylor, 2016;Gavezzotti & Lo Presti, 2016;Lo Presti, 2018), but weak hydrogen bonding has also attracted widespread attention in crystal packing or relative physicochemical properties (Nogueira et al, 2015;Belkova et al, 2016). Nevertheless, there is a debate on the importance of the interaction between a C-HÁ Á ÁX-type (X = O, N and halogen) hydrogen bonds on the crystal packing (Amamou et al, 2017;El Glaoui et al, 2018;Ustabaş et al, 2018). Hence, particular attention is paid to their roles when analyzing a crystal structure.…”