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BY 4.0 license Open Access Published by De Gruyter (O) March 23, 2022

Crystal structure of catena-poly[aqua-bis[μ2-6-(1H-imidazol-1-yl)nicotinato-κ2 N,O]copper(II)], C18H14N6O5Cu

Dong-Feng Hong ORCID logo, Meng-Fei Li and Tian-Tian Chu

Abstract

C18H14N6O5Cu, monoclinic, C2/c (no. 15), a = 14.1337(5) Å, b = 5.8568(2) Å, c = 21.2295(6) Å, β = 105.074(3)°, V = 1696.87(10) Å3, Z = 4, R gt (F) = 0.0239, wR ref (F2) = 0.0603, T = 293 K.

CCDC no.: 2145043

A section of the polymeric title crystal structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal: Blue block
Size: 0.34 × 0.30 × 0.29 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 1.34 mm−1
Diffractometer, scan mode: SuperNova, ω
θmax, completeness: 25.0°, 99%
N(hkl)measured, N(hkl)unique, Rint: 4567, 1483, 0.015
Criterion for Iobs, N(hkl)gt: Iobs > 2 σ(Iobs), 1427
N(param)refined: 141
Programs: CrysAlisPRO [1], SHELX [2, 3], Olex2 [4]

Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

Atom x y z Uiso*/Ueq
Cu1 1.0000 0.17199 (6) 0.7500 0.01714 (12)
O1 0.48044 (11) 0.3627 (3) 0.33944 (7) 0.0266 (4)
O2 0.53618 (16) 0.7190 (3) 0.36191 (8) 0.0447 (5)
O3 1.0000 0.5464 (4) 0.7500 0.0409 (7)
N1 0.85687 (13) 0.1610 (3) 0.70912 (8) 0.0208 (4)
N2 0.72519 (13) 0.2227 (3) 0.62936 (8) 0.0189 (4)
N3 0.61491 (14) 0.1563 (3) 0.52867 (8) 0.0224 (4)
C1 0.52573 (16) 0.5190 (4) 0.37711 (10) 0.0230 (5)
C2 0.57435 (15) 0.4484 (4) 0.44661 (9) 0.0177 (4)
C3 0.56735 (16) 0.2287 (4) 0.46858 (10) 0.0216 (5)
H3A 0.5277 0.1252 0.4404 0.026*
C4 0.66921 (15) 0.3091 (4) 0.56785 (9) 0.0179 (4)
C5 0.67831 (16) 0.5345 (4) 0.55206 (10) 0.0235 (5)
H5 0.7154 0.6364 0.5822 0.028*
C6 0.63028 (16) 0.6034 (4) 0.48978 (10) 0.0232 (5)
H6 0.6355 0.7537 0.4769 0.028*
C7 0.70613 (16) 0.0311 (4) 0.66219 (10) 0.0238 (5)
H7 0.6491 −0.0558 0.6526 0.029*
C8 0.78793 (16) −0.0033 (4) 0.71122 (10) 0.0244 (5)
H8 0.7963 −0.1204 0.7418 0.029*
C9 0.81661 (15) 0.2944 (4) 0.65976 (9) 0.0197 (5)
H9 0.8469 0.4214 0.6473 0.024*
H3 0.995 (3) 0.628 (5) 0.7185 (14) 0.062 (11)*

Source of material

All chemicals were purchased and used without further purification. The title compound was prepared under the hydrothermal conditions by the following procedure: a mixture of 6-(1H-imidazol-1-yl)nicotinic acid (18.9 mg, 0.1 mmol), Cu(OAc)2·H2O (20 mg, 0.1 mmol), and 8 mL deionized water was sealed in a 25 mL Teflon-lined stainless steel vessel and heated at 413 K for four days under autogenous pressure, followed by cooling to room temperature, blue block crystals of were obtained (yield: 53% based on Cu).

Experimental details

Hydrogen atoms were placed in their geometrically idealized positions and constrained to ride on their parent atoms.

Comment

In recent years, coordination polymers have received much attention due to their interesting photophysical properties and potential application [5], [6], [7]. At present, the rational design of coordination polymers is still a challenging task [8], [9], [10]. In the synthesis of coordination polymers, N-donor spacer ligands have been widely used due to their molecular geometry and strong coordination ability [11, 12]. However, to date, organic ligands containing both imidazole and pyridine functional groups are rarely involved. The rigid 6-(1H-imidazol-1-yl)nicotinate ligand containing a nicotinic and an imidazole moiety may show versatile coordination modes, which makes it a useful bridge to construct coordination polymers.

Single crystal X-ray structural analysis shows that the compound is a one-dimensional chain structure and crystallizes in the monoclinic space group C2/c. The asymmetric unit of the title crystal structure consists of one half of a Cu2+ ion, one fully deprotonated 6-(1H-imidazol-1-yl)nicotinate anion, and one half a coordinated water molecule. The five-coordinated Cu1 atom is in a distorted square-pyramidal environment coordinated by two carboxylate oxygen atoms from two different 6-(1H-imidazol-1-yl)nicotinate anion, two imidazole nitrogen atoms from two different 6-(1H-imidazol-1-yl)nicotinate anion and one coordinated water molecule (see the figure). The Cu–O distances associated with central Cu atoms are 1.9990(14) and 2.193(3) Å. The Cu–N distance is 1.9840(17) Å. The Cu–O/N distances are within the normal ranges [13]. As a result, the adjacent Cu2+ ions are connected by 6-(1H-imidazol-1-yl)nicotinate anions to form a 1D chain, with a Cu⃛Cu separation of 11.1549(4) Å.


Corresponding author: Dong-Feng Hong, College of Food and Drug, Luoyang Normal University, Luoyang, Henan 471934, P. R. China, E-mail:

Funding source: Luoyang Normal University

Award Identifier / Grant number: (DT2100009147)

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: This work was supported by the grants from Luoyang Normal University (DT2100009147).

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2022-01-28
Accepted: 2022-03-14
Published Online: 2022-03-23
Published in Print: 2022-06-27

© 2022 Dong-Feng Hong et al., published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

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