Home Physical Sciences Crystal structure of poly[aqua-(μ3-3,5-di(4H-1,2,4-triazolyl-4-κ3N,N′:N′′)benzenecarboxylato)silver(I)], C11H9AgN6O3
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Crystal structure of poly[aqua-(μ3-3,5-di(4H-1,2,4-triazolyl-4-κ3N,N′:N′′)benzenecarboxylato)silver(I)], C11H9AgN6O3

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Published/Copyright: July 14, 2017

Abstract

C11H9AgN6O3, monoclinic, P21/c (no. 14), a = 3.8210(13) Å, b = 15.427(5) Å, c = 21.969(7) Å, β = 90.275(4)°, V =1295.0(8) Å3, Z = 4, Rgt(F) = 0.0457, wRref(F2) = 0.1096, T = 296(2) K.

CCDC no.:: 1557695

The packing of the 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.

Table 1

Data collection and handling.

Crystal:Colourless block
Size:0.38 × 0.21 × 0.14 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:15.8 cm−1
Diffractometer, scan mode:Bruker SMART, φ and ω
2θmax, completeness:51°, >99%
N(hkl)measured, N(hkl)unique, Rint:9275, 2414, 0.042
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 1895
N(param)refined:190
Programs:SHELX [1, 2] , Bruker programs [3], DIAMOND [4]
Table 2

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

AtomxyzUiso*/Ueq
Ag11.06842(17)0.13495(3)0.50679(2)0.0468(2)
N10.5765(12)0.0320(3)0.34117(18)0.0216(9)
N20.6943(14)−0.0142(3)0.4334(2)0.0303(11)
N30.8063(13)0.0708(3)0.4281(2)0.0270(11)
N40.1574(12)0.1781(3)0.15854(19)0.0217(10)
N5−0.0559(14)0.3077(3)0.1446(2)0.0344(12)
N60.0560(13)0.2762(3)0.0891(2)0.0312(11)
O10.3297(13)−0.2092(2)0.19138(18)0.0412(11)
O20.1789(12)−0.1426(3)0.10490(17)0.0392(10)
O31.3059(15)0.2558(4)0.4491(3)0.091(2)
H1W1.45500.25000.42040.137*
H2W1.13860.28640.43760.137*
C10.3143(14)−0.0552(3)0.1906(2)0.0218(11)
C20.4366(14)−0.0505(3)0.2502(2)0.0221(11)
H20.5015−0.10070.27080.026*
C30.4615(14)0.0292(3)0.2787(2)0.0206(11)
C40.3774(14)0.1057(3)0.2494(2)0.0243(12)
H40.39720.15900.26880.029*
C50.2613(14)0.0994(3)0.1890(2)0.0199(11)
C60.2261(14)0.0207(3)0.1597(2)0.0226(11)
H60.14460.01840.11970.027*
C70.2731(15)−0.1435(3)0.1602(2)0.0272(12)
C80.5592(15)−0.0347(4)0.3811(2)0.0246(12)
H80.4626−0.08860.37210.030*
C90.7313(15)0.0976(4)0.3730(2)0.0264(12)
H90.77660.15280.35790.032*
C100.0111(15)0.2494(4)0.1850(2)0.0287(13)
H10−0.03390.25510.22640.034*
C110.1783(16)0.1982(4)0.0984(2)0.0292(13)
H110.26630.16190.06830.035*

Source of material

The title compound was prepared by a hydrothermal method. A mixture of AgNO3 (0.034 g, 0.2 mmol), 3,5-di(1,2,4-triazole-4)benzenecarboxylic acid (0.0256 g, 0.1 mmol), and H2O (10 mL) was sealed in a 25 mL Teflon-lined stainless steel vessel and heated at 140 °C for 3 days. The reaction mixture was slowly cooled to room temperature at a rate of 3 °C/h, and the colourless block crystals were collected, washed with water, and dried in air.

Experimental details

All non-hydrogen atoms were refined anisotropically. Hydrogen atoms were assigned with common isotropic displacement factors Uiso(H) = 1.2 times Ueq(C, aromatic ring), and Uiso(H) = 1.5 times Ueq(O, water) and refined as riding on their parent atom.

Discussion

Coordination polymers (CPs) have attracted considerable attention because of their interesting structures and potential application as functional materials [5]. Structural motifs include 1D chains and ladders, 2D grids, 3D networks and interpenetrated structures [6, 7] . The nature of the metal ions and organic ligands strongly influence the structures of CPs [8]; among the latter, aromatic polycarboxyl compounds and 1,2,4-triazole derivatives have been shown to facilitate a large number of coordination modes [9], [10], [11]. In this work, we have focussed our attention on 3,5-di(1,2,4-triazole-4)benzenecarboxylic acid.

The asymmetric unit of the title structure consists of one Ag(I) ion, one 3,5-di(1,2,4-triazole-4)benzenecarboxylato ligand, and one coordinated water molecule. Each Ag(I) ion is coordinated to three nitrogen atoms belonging to three symmetry-equivalent ligands as well as one oxygen atom of a water molecule; this gives rise to a distorted tetrahedral geometry around the metal centre. The carboxylate group does not take part in coordination. The Ag—N bond lengths are in the range of 2.225(4)–2.452(5) Å, and the Ag—O bond length is 2.432(5) Å. Adjacent Ag(I) cations are linked by two-coordinated triazole units of the 3,5-di(1,2,4-triazole-4)benzenecarboxylato ligands into dinuclear secondary building units (SBUs). The SBUs are further connected by the one-coordinated triazole units of the organic ligand to generate a 2D network (cf. the figure that extends) along bc plane.

Acknowledgement

This work was supported by the Science and Technology Research Projects of Education Department of Henan Province (15A150064).

References

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Received: 2016-11-2
Accepted: 2017-6-21
Published Online: 2017-7-14
Published in Print: 2017-9-26

©2017 Shao-Bin Miao, published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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