Home Crystal structure of catena-poly[(μ2-1,1′-(biphenyl-4,4′-diyl)bis(1H-imidazol)-κ2N:N′)-bis(4-bromobenzoate-κ1O)cobalt(II)], C32H22Br2CoN4O4
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Crystal structure of catena-poly[(μ2-1,1′-(biphenyl-4,4′-diyl)bis(1H-imidazol)-κ2N:N′)-bis(4-bromobenzoate-κ1O)cobalt(II)], C32H22Br2CoN4O4

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Published/Copyright: March 16, 2022

Abstract

C32H22Br2CoN4O4, monoclinic, P21/c (no. 4), a = 6.5529(11) Å, b = 24.375(4) Å, c = 18.379(3) Å, β = 97.491(3)°, V = 2910.6(8) Å3, Z = 4, R gt (F) = 0.0404, wR ref (F2) = 0.1268, T = 296(2) K.

CCDC no.: 2156770

A section of the chain-type title 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: Purple block
Size: 0.25 × 0.23 × 0.20 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 3.38 mm−1
Diffractometer, scan mode: Bruker APEX-II, φ and ω
θmax, completeness: 25.0°, >99%
N(hkl)measured, N(hkl)unique, Rint: 14,779, 5119, 0.047
Criterion for Iobs, N(hkl)gt: Iobs > 2 σ(Iobs), 3545
N(param)refined: 388
Programs: Bruker [1], SHELX [2]
Table 2:

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

Atom x y z Uiso*/Ueq
Br1 −0.04722 (13) 0.44795 (3) −0.11975 (3) 0.0748 (3)
Br2 −0.26590 (9) 0.21135 (2) 0.58923 (3) 0.0523 (2)
C1 0.4254 (8) 0.3956 (2) 0.1840 (3) 0.0388 (13)
C2 0.3095 (8) 0.40888 (18) 0.1106 (3) 0.0323 (11)
C3 0.0996 (8) 0.4024 (2) 0.0975 (3) 0.0411 (13)
H3 0.028120 0.390337 0.134969 0.049*
C4 −0.0070 (9) 0.4139 (2) 0.0285 (3) 0.0496 (15)
H4 −0.148761 0.408910 0.019628 0.060*
C5 0.0986 (10) 0.4325 (2) −0.0263 (3) 0.0500 (15)
C6 0.3077 (10) 0.4406 (2) −0.0140 (3) 0.0576 (16)
H6 0.378197 0.453931 −0.050991 0.069*
C7 0.4124 (9) 0.4282 (2) 0.0553 (3) 0.0521 (15)
H7 0.554190 0.433178 0.064050 0.062*
C8 0.2672 (7) 0.36459 (19) 0.4252 (3) 0.0293 (11)
C9 0.1421 (7) 0.32758 (18) 0.4671 (2) 0.0263 (10)
C10 0.2090 (7) 0.27521 (18) 0.4883 (3) 0.0318 (11)
H10 0.335891 0.263137 0.477065 0.038*
C11 0.0930 (8) 0.2409 (2) 0.5253 (3) 0.0372 (12)
H11 0.141683 0.206377 0.540634 0.045*
C12 −0.0995 (8) 0.2588 (2) 0.5395 (3) 0.0349 (12)
C13 −0.1713 (7) 0.31044 (19) 0.5183 (2) 0.0327 (11)
H13 −0.300445 0.322073 0.527744 0.039*
C14 −0.0482 (7) 0.34428 (19) 0.4830 (2) 0.0301 (11)
H14 −0.094522 0.379341 0.469416 0.036*
C15 0.9204 (7) 0.29608 (18) 0.2901 (2) 0.0282 (11)
H15 0.992174 0.321479 0.265502 0.034*
C16 0.6920 (7) 0.25802 (18) 0.3478 (3) 0.0323 (11)
H16 0.574231 0.253015 0.370306 0.039*
C17 0.8356 (7) 0.21942 (18) 0.3425 (3) 0.0331 (11)
H17 0.836226 0.183664 0.360221 0.040*
C18 1.1569 (7) 0.21489 (18) 0.2843 (3) 0.0278 (11)
C19 1.2334 (7) 0.22701 (19) 0.2198 (3) 0.0317 (11)
H19 1.183683 0.257015 0.191692 0.038*
C20 1.3849 (7) 0.19405 (19) 0.1975 (3) 0.0337 (11)
H20 1.437829 0.202712 0.154409 0.040*
C21 1.4603 (7) 0.14880 (18) 0.2370 (2) 0.0276 (10)
C22 1.3848 (7) 0.13839 (18) 0.3034 (3) 0.0336 (11)
H22 1.435020 0.108588 0.331878 0.040*
C23 1.2369 (7) 0.17171 (18) 0.3272 (3) 0.0315 (11)
H23 1.191254 0.165033 0.372245 0.038*
C24 1.6195 (7) 0.11214 (18) 0.2124 (2) 0.0273 (10)
C25 1.7839 (7) 0.13342 (18) 0.1814 (3) 0.0305 (11)
H25 1.793263 0.171181 0.175427 0.037*
C26 1.9340 (7) 0.10017 (18) 0.1593 (3) 0.0345 (12)
H26 2.044677 0.115400 0.139481 0.041*
C27 1.9188 (7) 0.04376 (18) 0.1668 (2) 0.0273 (10)
C28 1.7549 (7) 0.02150 (19) 0.1961 (3) 0.0346 (12)
H28 1.743202 −0.016368 0.200235 0.042*
C29 1.6078 (7) 0.05532 (18) 0.2195 (3) 0.0322 (11)
H29 1.499081 0.039995 0.240290 0.039*
C30 2.1511 (7) −0.03533 (18) 0.1812 (3) 0.0306 (11)
H30 2.106454 −0.048207 0.224038 0.037*
C31 2.1788 (7) 0.01502 (19) 0.0851 (3) 0.0322 (11)
H31 2.160369 0.042525 0.049762 0.039*
C32 2.3133 (7) −0.02731 (18) 0.0878 (3) 0.0319 (11)
H32 2.403014 −0.034063 0.053563 0.038*
Co1 0.55196 (9) 0.37176 (2) 0.31765 (3) 0.02741 (18)
N1 0.7435 (6) 0.30611 (15) 0.3151 (2) 0.0277 (9)
N2 0.9829 (6) 0.24381 (15) 0.3053 (2) 0.0280 (9)
N3 2.0757 (6) 0.00929 (14) 0.1445 (2) 0.0278 (9)
N4 2.2970 (6) −0.05869 (14) 0.1486 (2) 0.0287 (9)
O1 0.3236 (5) 0.38113 (14) 0.23528 (19) 0.0429 (9)
O2 0.6156 (6) 0.39836 (15) 0.1940 (2) 0.0506 (10)
O3 0.4103 (5) 0.34085 (13) 0.39622 (19) 0.0399 (9)
O4 0.2285 (6) 0.41350 (14) 0.4202 (2) 0.0553 (11)

Source of material

All chemicals were used without further purification. A mixture of 1,1′-(biphenyl-4,4′-diyl)bis(1H-imidazol) (1 mmol, 286.3 mg), 4-bromobenzoic acid (2 mmol, 402.0 mg), Co(CH3COO)2 ·4H2O (1 mmol, 249.1 mg), 1 mL N,N-dimethylacetamide and 3 mL H2O in a 10 mL Teflon-lined autoclave was heated at 373 K under autogenous pressure for three days. After cooling to room temperature, purple block crystals were obtained.

Experimental details

All H atoms were placed in calculated positions and were included in the refinement using the riding model approximation, with C–H = 0.93 Å and Uiso(H) set to 1.2Ueq(C).

Comment

In recent years, 1,1′-(biphenyl-4,4′-diyl)bis(1H-imidazol) has been widely applied in the formation of coordination polymers due to its excellent coordination ability and versatile coordination modes [3], [4], [5], [6], [7], [8], [9], [10]. To further explore this area, 1,1′-(biphenyl-4,4′-diyl)bis(1H-imidazol) was selected as the organic ligand, together with the auxiliary ligand 4-bromobenzoate to synthesize a new Co(II) coordination polymer.

The title structure is a zigzag one-dimensional chain structure. As shown in Figure, the asymmetric unit consists one cobalt cation, one 1,1′-(biphenyl-4,4′-diyl)bis(1H-imidazol) ligand, and two 4-bromobenzoate ligands. The Co(II) cation is surrounded by two nitrogen atoms from two symetry related 1,1′-(biphenyl-4,4′-diyl)bis(1H-imidazol) ligands and two oxygen atoms from two 4-bromobenzoate ligands. Its coordination geometry is a distorted tetrahedron. The Co–O bond lengths range from 1.966(3) to 1.998(3) Å. The Co–N bond lengths range from 2.019(4) to 2.038(4) Å. The bridging 1,1′-(biphenyl-4,4′-diyl)bis(1H-imidazol) ligands link Co(II) cations to form a chain with the Co–Co distance of 17.808 Å and Co–Co–Co angel of 86.37°.


Corresponding author: Xin Zhuo, School of Chemistry and Chemical Engineering, Suzhou University, 234000, Suzhou, Anhui, People’s Republic of China, E-mail:

Funding source: Suzhou University

Award Identifier / Grant number: 2021fzjj07

  1. Author contributions: The author has accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: This work was financial supported by Scientific Research and Development Fund Project of Suzhou University (2021fzjj07).

  3. Conflict of interest statement: The author declares no conflicts of interest regarding this article.

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Received: 2022-01-20
Accepted: 2022-03-07
Published Online: 2022-03-16
Published in Print: 2022-06-27

© 2022 Xin Zhuo, published by De Gruyter, Berlin/Boston

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

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