Home Physical Sciences Crystal structure of catena-poly[chlorido-(μ2-chlorido)-bis(imidazole-κN)copper(II)] C6H8Cl2CuN4
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Crystal structure of catena-poly[chlorido-(μ2-chlorido)-bis(imidazole-κN)copper(II)] C6H8Cl2CuN4

  • Hong Zhang EMAIL logo
Published/Copyright: January 15, 2018

Abstract

C6H8Cl2CuN4, orthorhombic, Cmc21 (no. 26), a = 12.915(3) Å, b = 10.784(3) Å, c = 6.8037(18) Å, V = 947.6(4) Å3, Z = 4, Rgt(F) = 0.0368, wRref(F2) = 0.0905, T = 293(2) K, Flack parameter: 0.05(4).

CCDC no.:: 1810745

A part of the crystal structure is shown in the figure. Tables 1 and 2 contain details of the crystal structure and measurement conditions and also a list of the atoms including atomic coordinates and displacement parameters.

Source of material

CuCl2⋅2H2O (0.0170 g, 0.10 mmol), imidazole (0.0136 g, 0.2 mmol) and water (17 mL) were placed in a 20.0 mL Teflon-lined stainless steel autoclave. It was heated at 383 K for 2 days. After cooling to room temperature, large blue block crystals of the title complex were obtained.

Table 1:

Data collection and handling.

Crystal:Yellow block
Size:0.42 × 0.33 × 0.28 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:2.82 mm−1
Diffractometer, scan mode:Bruker SMART, φ and ω-scans
2θmax, completeness:25°, >99%
N(hkl)measured, N(hkl)unique, Rint:2218, 816, 0.034
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 724
N(param)refined:65
Programs:Bruker programs [1], SHELX [2, 3]
Table 2:

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

AtomxyzUiso*/Ueq
Cu10.50000.12666(8)0.35629(17)0.0268(3)
Cl20.5000−0.08247(19)0.2576(3)0.0399(6)
Cl30.50000.34023(17)0.3815(7)0.0653(9)
N10.3479(3)0.1274(5)0.3449(14)0.0309(10)
N2a0.1869(5)0.0648(7)0.3651(14)0.051(2)
H2a0.13300.02040.38850.061*
C2′b0.1869(5)0.0648(7)0.3651(14)0.051(2)
H2′b0.12860.01680.39040.061*
C10.2840(7)0.0363(6)0.4036(9)0.039(2)
H10.3054−0.03700.46330.046*
C2a0.1898(7)0.1830(8)0.2779(11)0.051(2)
H2Aa0.13330.22970.23650.061*
N2′b0.1898(7)0.1830(8)0.2779(11)0.051(2)
H2′Ab0.13760.22620.23960.061*
C30.2865(7)0.2141(7)0.2665(11)0.0429(19)
H30.31030.28760.21080.052*
  1. Occupancies: a = 0.44(8), b = 0.56(8).

Experimental details

The hydrogen atoms were placed on calculated positions using a riding model (AFIX 43 or AFIX 137 option of the SHELX program [2, 3] ).

Discussion

The coordination polymers are of current interest owing to their fascinating structures and their potential applications as magnetic, luminescent, catalytic and antibacterial materials [4], [5], [6], [7], [8]. Imidazole was studied extensively [9], [10], [11]. In addition, the counter ion Cl may be incorporated as an essential component leading to high structural complexity and interesting properties in some cases [12]. Therefore, we employed imidazole and copper chloride to construct the title compound.

The asymmetric unit of the title structure contains one half of a Cu(II) ion, two half chlorine anions, and one neutral imidazole molecule. Each Cu (II) atom is five-coodinated by three chlorine anions and two imidazole N atoms. The Cu—N bond length is 1.966(4) Å, whereas the three different Cu—Cl bond lengths range from 2.310(2) to 2.772(2) Å. The coordination environment is a distorted trigonal bipyramid, since the Cl—Cu—Cl bond angles in the triangular plane are within the range of 92.27–167.68°. The C2 and N2 atoms in a imidazole molecule are disordered. The chlorine anions act as a μ2-bridge linking the Cu(II) centers into infinite one-dimensional chains.

Acknowledgements

I am grateful for financial support from the NSF of China (Grants 21671031).

References

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Received: 2017-8-4
Accepted: 2017-12-12
Published Online: 2018-1-15
Published in Print: 2018-3-28

©2018 Hong Zhang, published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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