Home Physical Sciences The crystal structure of poly((μ2-3-(3-nitro-4-carboxylphenyl)benzoate-κ3O, O′:O″)-μ2-1,4-bis(1-imidazolyl)benzene-κ2N:N′-cadmium(II)), C26H17N5O6Cd
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The crystal structure of poly((μ2-3-(3-nitro-4-carboxylphenyl)benzoate-κ3O, O′:O″)-μ2-1,4-bis(1-imidazolyl)benzene-κ2N:N′-cadmium(II)), C26H17N5O6Cd

  • Qian Mao ORCID logo , Yanfei Wang , Bihuan Huang , Xiaoli Wang EMAIL logo and Airong Wang EMAIL logo
Published/Copyright: October 7, 2025
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 240 Issue 6

Abstract

C26H17N5O6Cd, triclinic, P 1 ‾ (no. 2), a = 8.9027(7) Å, b = 11.2670(5) Å, c = 11.6794(6) Å, α = 77.630(4)°, β = 87.620(5)°, γ = 87.138(5)°, V = 1142.33(12) Å3, Z = 2, Rgt(F) = 0.0335, wRref(F2) = 0.0753, T = 298 K.

CCDC no.: 2045767

Table 1 contains the crystallographic data and the list of the atoms including atomic coordinates and displacement parameters can be found in the cif-file attached to this article.

Table 1:

Data collection and handling.

Crystal: Colorless block
Size: 0.20 × 0.15 × 0.10 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 1.01 mm−1
Diffractometer, scan mode: Oxford Xcalibur, ω scan
θmax, completeness: 25.1°, 100 %
N(hkl)measured, N(hkl)unique, Rint: 6,314, 4,068, 0.031
Criterion for Iobs, N(hkl)gt: Iobs > 2σ(Iobs), 3491
N(param)refined: 343
Programs: Oxford, 1 Olex2, 2 SHELX 3 , 4

1 Source of materials

All chemicals were purchased from commercial sources and used as received. A mixture of Cd(NO3)2·4H2O (0.0492 g, 0.2 mmol), 3-(3-nitro-4-carboxylphenyl)benzoate (H2nba) (0.0281 g, 0.1 mmol), 1,4-bis(1-imidazolyl)benzene (bib) (0.0213 g, 0.1 mmol), H2O (6 mL), and C2H5OH (3 mL) were placed in a Teflon-lined stainless-steel vessel (25 mL), which was sealed and heated at 140° for 4 days. After cooling to room temperature, light yellow crystals of I were collected by filtration, washed with distilled water, and then dried in air (yield: 68 % based on Cd). IR data (cm−1): 3062 (w), 1584 (m), 1518 (s), 1405 (w), 1341 (m), 1146 (w), 1106 (w), 844 (m), 784 (m), 724 (s), 646 (w). Elemental analysis calc. for C26H17N5O6Cd, Mr = 607.84: C, 51.41; H, 2.80; N, 11.51. Found: C, 51.34; H, 2.67; N, 11.47 (CCDC number 2045767).

2 Experimental details

CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm was used. 1 Using Olex2, 2 the structure was solved with the ShelXT 3 structure solution program and refined with the ShelXL 4 refinement package. Carbon-bound hydrogen atoms were placed in calculated positions (d = 0.93 Å for CH and were included in the refinement in the riding model approximation, with Uiso(H) set to 1.2 Ueq(C) for –CH). The structure was examined using the ADDSYM subroutine of PLATON 5 to ensure that no additional symmetry could be applied to the models.

3 Comment

The crystal engineering based on metal-organic frameworks (MOFs) or coordination polymers (CPs) obtains great interest for appealing structures and potential applications in gas storage, microelectronics, ion exchange, chemical separations, nonlinear optics, heterogeneous catalysis, and so on. 6 Generally, structures of such materials are dependent on many factors, such as metal ion, template, metal-ligand ratio, pH, counteranion, and number of coordination sites provided by organic ligands. 7 In assembly of MOFs or CPs, the use of ligands is very important in obtaining the desired MOFs. 8 Compared to other biphenyl carboxylic acids, such as 4,4′-biphenyl-dicarboxyli acid, 2,4′-biphenyl-tetracarboxylic acid, 3,3′,5,5′-biphenyl-dicarboxylic acid, and 3,3′,4,4′-biphenyl- tetracarboxylic acid, biphenyl-3,4′-dicarboxylic acid (H2bpda) is less common, and the angle between carboxyl groups makes large porous coordination polymers possible. 9 , 10 , 11 , 12 Among this kind of ligands, biphenyl-based tetra-, tri-, and bicarboxylates are especially interesting because the free rotation of two phenyl rings can afford different coordination conformations depending on the dihedral angle between them. 13 As indicated by a CSD (Cambridge Structure Database) survey with the help of CSD version 5.46 (November 2024) only 38 H2bpba-based coordination complexes have been sporadically characterized and reported until now. 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22

H2nba features two biphenyl rings and a nitro group in the 3-position. H2nba was selected as a ligand, which has the following characteristics: (i) the two carboxyl groups have four O-donor atoms with the dihedral angle 180°, are able to establish bridges between several metal nodes through variety of coordination modes and conjugated aromatic ring allows them to become rigid linkers. (ii) The nitro group in H2nba provides more hydrogen bonding donor or acceptor sites for supramolecular interactions. In particular, the two nitro O donors play a key role in the formation of potential hydrogen bonded or N–O⋯π interactions. (iii) The ditopic linear rod-like topology introduces low steric hindrance, thus, allowing formation of a porous and stabilized framework. (iv) Biphenyl ring functions as a big space mediator for transmitting exchange interaction between metal centers. (v) Moreover, the two aromatic rings of H2nba may take part in π–π and C–H⋯π stacking interactions. Despite that numerous MOFs or CPs have been synthesized based on 2,4′-, 4,4′-, and 3,4′-biphenyldicarboxylate acid, little attention has been focused on its derivatives, such as H2nba. To the best of our knowledge and in a search of the Cambridge Crystal Database (CSD), however, there is only one crystal structure report of H2nba as ligand for the construction of MOFs or CPs by our research group to date. 23 , 24 In addition, it is known that a strategy to increase the chemical stability of CPs/MOFs is to strengthen the metal-ligand bond using linkers such as inflexible neutral nitrogen-containing pyridine, pyrazolates or imidazolates instead of carboxylates. In this work, we used H2nba and bib as organic ligands for Cd(II) centers.

Single-crystal X-ray diffraction analysis shows that I crystallizes in the triclinic crystal system with space group P 1 ‾ (no. 2). The asymmetric unit of I contains one Cd(II) cation, one nba2− dianion and one bib ligand. The environment around Cd(II) can be described as a slightly distorted octahedral geometry, defined by four carboxylate oxygen atoms (O1, O2 i , O3 ii , O4 ii ; symmetry codes seen in figures or tables) from three independent nba2− dianions and two nitrogen atoms (N2, N5 iii ) from two different bib ligands. Each nba2− dianion connects two Cd(II) ions, which are located at its two ends, The Cd–O and Cd–N bond lengths are in the ranges of 2.232(2)–2.351(3) and 2.323(3)–2.491(3) Å, respectively. The Cd(II) cations are connected by nba2− dianions to construct a [Cd(nba)] n chain (Figure b). The range of distances between Cd(II) and Cd(II) within the [Cd(nba)] n chain were 4.374(4)–14.387(3) Å. The [Cd(nba)] n chains are connected by bib ligands to form a 2D network structure (Figure d). In the two-dimensional frame diagram, the structure shown in Figure 1c is simplified into yellow nodes and red and blue connectors. Topologically, the 2D structure of polymer I can be simplified as a 4-c unimodal sql topology with a Schläfli symbol {44.62}. In the packing, it obviously exist either offset face-to-face π⋯π or edge-to-face C–H⋯π and N–O⋯π stacking interactions calculated by PLATON software. The offset face-to-face π⋯π interactions between benzene rings (Cg1: C2–C3–C4–C5–C6–C7) of two nba2− ligands (Cg1–Cg1 iv , symmetry code: iv 2 − x, −y, 1 − z), and the spacing is 3.738(2) Å (Cg1–Cg1 iv ), and the dihedral angle between planes Cg1 and Cg1 iv is 0°. It is worth mentioning that the adjacent two-dimensional depend not only by C–H⋯O, and π⋯π, but also by 3 edge-to-face C–H⋯π and 2 N–O⋯π stacking interactions, i.e. between the Cg2 v and C5–H5 (C5–H5⋯Cg2 v , symmetry code: v x, y, −1 + z), between the Cg3 vi and C7–H7 (C7–H7⋯Cg3 vi , symmetry code: vi 1 − x, −y, 2 − z), between the Cg1 vi and C16–H16 (C16–H16⋯Cg1 vi ), and between the Cg4 vii and N1–O5 (N1–O5⋯Cg4 vii , symmetry code: vii 1 − x, 1 − y, 2 − z), between the Cg5 viii and N1–O5 (N1–O5⋯Cg5 viii , symmetry code: viii 2 − x, 1 − y, 1 − z) (Cg2: N2–C15–C16–N3–C17, Cg3: C18–C19–C20–C21–C22–C23, Cg4: N4–C24–N5–C25–C26, Cg5: C8–C9–C10–C11–C12–C13). The C–H⋯Cg, N1–O5⋯Cg (Y–X⋯Cg) dihedral angles range from 118 to 155°, and with H⋯Cg, O5⋯Cg (X⋯Cg) distances of 2.86–2.97 and 3.266(4)–3.717(4) Å, and C⋯Cg, N1⋯Cg (Y⋯Cg) distances of 3.512(4)–3.837(4) and 4.180(4)–4.428(4) Å, respectively. However, their contribution to the overall lattice energy must be very small. Thus a supramolecular 3D network fragment is formed by C–H⋯O and π⋯π, C–H⋯π, N–O⋯π interactions stabilizing the coordination polymer. Furthermore, PLATON analysis shows that the unit cell contains no residual solvent accessible void.

Corresponding authors: Xiaoli Wang and Airong Wang, Guangxi Key Laboratory of Green Chemical Materials and Safety Technology, College of Petroleum and Chemical Engineering, Beibu Gulf University, Qinzhou, Guangxi 535011, People’s Republic of China, E-mail: (X. Wang), (A. Wang)

  1. Research funding: This research was funded by the Guangxi Natural Science Foundation (Grant Nos. 2025GXNSFHA069144 and 2025GXNSFAA069072), the Guangxi Science and Technology Major Project (Grant No. AB25069382), the Beibu Gulf University High-level Talent Research Start-up Project in 2024 (Grant No. 24KYQD04), the Research Fund of Guangxi Education Department (2025KY0481), the Innovative Training Program for Guangxi Province College Students (Grant No. 202411607371), and the Guangxi Key Laboratory of Green Chemical Materials and Safety Technology, Beibu Gulf University (Grant No. 2023ZZKT01).

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

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

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Received: 2025-07-08
Accepted: 2025-09-27
Published Online: 2025-10-07
Published in Print: 2025-12-17

© 2025 the author(s), published by De Gruyter, Berlin/Boston

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

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  43. Crystal structure of [1-(4-carboxyphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid], C12H8N2O5
  44. The crystal structure of one-dimensional cooridnation polymer bis(thiocyanato)-bis((1E,2E)-1,2-bis(1-(pyridin-3-yl)ethylidene)-hydrazine κ2N:N)iron(II), (C30H28N10S2Fe)n
  45. Crystal structure of ((4-acetamidophenyl)sulfonyl)-l-alanine, C11H14N2O5S
  46. Crystal structure of [(1-naphthalen-1-yl-methyl)triphenylphosphonium] dichloridocopper(I), [C29H24P]+[CuCl2]−
  47. RbTm3S5: the first rubidium lanthanoid(III) sulfide with CsEr3Se5-type crystal structure
  48. Crystal structure of 2,2′-((ethane-1,2-diylbis(methylammoniumdiyl))bis(methylene))bis(pyridin-1-ium) diiodido-tris(μ2-iodido-κ2I:I)dicopper(II) chloride dihydrate, C16H30Cu2I6N4O2
  49. The crystal structure of 4-(trifluoromethyl)pyridine-2-carboxylic acid, C7H4F3NO2
  50. The crystal structure of (E)-2-ethoxy-1-methoxy-4-(2-(methylsulfonyl)vinyl)benzene, C12H16O4S
  51. Crystal structure of potassium 1H,1H,2H,2H-perfluorooctanesulfonate, C8H4O3F13SK
  52. Crystal structure of 4-(4-(quinolin-8-yloxy)-1,2,5-thiadiazol-3-yl)morpholine, C15H14O2N4S
  53. The crystal structure of 1,4-bis(bromomethyl)-2,5-dimethylbenzene, C10H12Br2
  54. The crystal structure of imidazo[4,5-e][1,3]diazepine-4,6,8-triamine methanol solvate, C7H11N7O
  55. The crystal structure of chlorido-bis(1,10-phenantroline-κ2N,N′)-(2-formylphenoxyacetato-κ2O,O) lead(II), C33H23N4O4ClPb
  56. Crystal structure of pyridinium tetrakis(1,1,1-trifluoro-2,4-pentadionato-κ2O,O′)yttrium(III) C20F12H16YO8C5H6N
https://doi.org/10.1515/ncrs-2025-0306
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. The crystal structure of (1Z, 2Z)-3-phenyl-2-propenal 2-(4-bromo-2-fluorophenyl)hydrazone, C15H12BrFN2
  4. Refinement of crystal structure of 2-(2,3-dihydro-3-oxo-1 H -inden-1-ylidene)-1 H -indene-1,3(2 H )-dione C18H10O3
  5. The crystal structure of 3-(1-fluoro-2-(naphthalen-2-yl)-2-oxoethyl)-2-methoxy-3,4-dihydroisoquinolin-1(2H)-one, C22H18FNO3
  6. Crystal structure of the dinuclear copper(II) complex bis(μ2-2,2′ -{[1,3-phenylenebis-(methylene)]bis(oxy)}dibenzoaot-κ4O,O′:O′′,O′′′)-bis(dimethylformamide-κ1O)dicopper(II), C50H44Cu2N2O14
  7. Crystal structure of poly[triaqua-(μ9-biphenyl-3,3′,5,5′-tetracarboxylic-κ8 O,O:O,O′: O,O″:O,O‴)samarium(III)sodium(I)], C16H12NaSmO11
  8. The crystal structure of 5-benzyl-1-(4-fluorobenzyl)-4-((4-fluorobenzyl)oxy)-1,5-dihydro-2H-pyrrol-2-one, C25H21F2NO2
  9. The crystal structure of diammonium 2,5-dihydroxyterephthalate, C8H12N2O6
  10. Crystal structure of (E)-4-(4-(1H-1,2,4-triazol-1-yl)benzylidene)-6,8-dimethoxy-3,4-dihydrobenzo[b]oxepin-5(2H)-one, C21H19N3O4
  11. Crystal structure of poly[oktakis(μ2-oxido-κ2O:O)-tetrakis(oxido-κ1O)-bis(μ2-1,1′-[1,4-phenylenebis(methylene)]di(1H-imidazole-κ2N:N′))-tetravanadium(V)-dizinc(II)] monohydrate, C28H30Zn2N8O13V4
  12. Crystal structure of acotiamide hydrochloride dimethylacetamide solvate (1/1), C25H40ClN5O6S
  13. Crystal structure of catena-poly[monoaqua (u2-(3-(3,5-dicarboxyphenyl)pyridine-2,6-dicarboxylic-k4O:O′:O″:N)zinc(II))] monohydrate, C15H11NO10Zn
  14. Crystal structure of dichlorido{2,6-bis(3,5-diisopropyl-N-pyrazolyl)pyridine}zinc(II), C23H33Cl2N5Zn
  15. Crystal structure of nitrato-κ2O,O′-[hydridotris(3,5-diethylpyrazol-1-yl)borato-κ3N,N′,N″]copper(II), C21H34BCuN7O3
  16. Crystal structure of 2,7-bis(3,5-diethyl-1H-pyrazol-4-yl)-benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, C28H26N6O4
  17. Crystal structure of 2-(4-chlorophenyl)benzothiazole, C13H8ClNS
  18. Synthesis and crystal structure (3R,4′S)-4′-(3,5-dibromophenyl)-1′-methyl-2H-dispiro [benzofuran-3,3′-pyrrolidine-2′,2″-indene]-1″,2,3″-trione, C26H17Br2NO4
  19. Crystal structure of bis(((3a,7a-dihydro-1H-benzo[d][1,2,3]triazol-1-yl)methyl) triphenylphosphonium) tetrachloridomanganate(II), C50H42Cl4MnN6P2
  20. The crystal structure of 4,9-bis(4-chlorophenyl)-1,6-bis(2-cyanobenzyl)-2,4a,5,6,7,7a-hexahydro-1H-2,7,5-(epiprop[2]ene[1,1,3]triyl)pyrrolo[3,4-b]pyridine-3,10-dicarbonitrile, C40H26Cl2N6
  21. The crystal structure of poly((μ2-3-(3-nitro-4-carboxylphenyl)benzoate-κ3O, O′:O″)-μ2-1,4-bis(1-imidazolyl)benzene-κ2N:N′-cadmium(II)), C26H17N5O6Cd
  22. The crystal structure of 6-hydroxy-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione monohydrate, C7H6N2O4
  23. Crystal structure of 4-((cyclohexylsulfonyl)methyl)-1,2,3,4-tetrahydrobenzo [4,5]imidazo[1,2-a]pyridine, C18H24N2O2S
  24. Crystal structure of 4,7-diphenyl-1,10-phenanthroline-κ2N,N′)-bis(2,4-di(fluorine)-1-phenylpyridine-κ2C,N)-iridium(III) hexafluorophosphate–dichloromethane (1/1), C47H30Cl2F10IrN4P
  25. Crystal structure of (4-(1-phenyl-1H-benzo[d]imidazol-2-yl)phenyl)boronic acid, C19H15BN2O2
  26. The crystal structure of (E)-(2-((pyridin-2-ylmethylene)amino)phenyl)arsonic acid, C12H11AsN2O3
  27. The crystal structure of N(benzyl(phenyl)carbomothioyl)benzamide, C21H18N2OS
  28. The crystal structure of bis(2-picolinium) hexachlorostannate dichloromethane monosolvate, C13H18Cl8N2Sn
  29. Crystal structure of poly[tetraaqua-bis(μ4-3–1-(carboxylatomethyl)-1H-1,2,4-triazole-3-carboxylato)-κ4O:O′,O″,N)zinc(II)], C5H7N3O6Zn
  30. The crystal structure of the co-crystal isonicotinamide – 2-(nitrophenyl)methanol (1/1), C6H6N2O·C7H7NO3
  31. The crystal structure of 4-(3-carboxy-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium 2-fluorobenzoate hydrate, C23H25F2N3O6
  32. Crystal structure of [diaqua-{1H-benzo[d]imidazol-3-ium-5,6-dicarboxylato-κ2O,O′}magnesium(II)] C18H14MgN4O10
  33. Crystal structure of (3-(dimethoxymethyl)-5-methoxy-1H-indol-1-yl) (2-iodo-5-methoxyphenyl)methanone, C20H20INO5
  34. The crystal structure of 3,7,11-trimethylbenzo[5,6][1,4]thiazino[2,3,4-kl]phenothiazine 5,5,9,9-tetraoxide, C21H17NO4S2
  35. Crystal structure of tris(piperazine-1,4-diium)bis(2-hydroxy-1,2,3-propane-tricarboxylate) pentahydrate, C24H56N6O19
  36. Crystal structure of 2-chloro-5-((5-isopropyl-2-methylphenoxy)methyl)pyridine, C16H18ClNO
  37. Crystal structure of (E)-4-(4-(1H-pyrrol-1-yl)benzylidene)-6,8-dimethoxy-3,4-dihydrobenzo[(b)]oxepin-5(2H)-one, C23H21NO4
  38. Crystal structure of (E)-N′-(3,4-dichlorobenzylidene)-3,4,5-trimethoxybenzohydrazide, C17H16Cl2N2O4
  39. The crystal structure of 2-(2-hydroxyphenyl)-3-(pyridin-2-yl)-2,3- dihydroquinazolin-4(1H)-one, C19H15N3O2
  40. Crystal structure of 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-methylchroman-4-one, C17H16O5
  41. Crystal structure of bis[(3,4-dimethoxybenzyl)triphenylphosphonium]di-μ2-bromido-dibromidodicopper(I)
  42. Crystal structure of bis [(1,3-dioxolan-2-ylmethyl)triphenylphosphonium] tetrabromidodicopper(I), C22H22Br2CuO2P
  43. Crystal structure of [1-(4-carboxyphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid], C12H8N2O5
  44. The crystal structure of one-dimensional cooridnation polymer bis(thiocyanato)-bis((1E,2E)-1,2-bis(1-(pyridin-3-yl)ethylidene)-hydrazine κ2N:N)iron(II), (C30H28N10S2Fe)n
  45. Crystal structure of ((4-acetamidophenyl)sulfonyl)-l-alanine, C11H14N2O5S
  46. Crystal structure of [(1-naphthalen-1-yl-methyl)triphenylphosphonium] dichloridocopper(I), [C29H24P]+[CuCl2]−
  47. RbTm3S5: the first rubidium lanthanoid(III) sulfide with CsEr3Se5-type crystal structure
  48. Crystal structure of 2,2′-((ethane-1,2-diylbis(methylammoniumdiyl))bis(methylene))bis(pyridin-1-ium) diiodido-tris(μ2-iodido-κ2I:I)dicopper(II) chloride dihydrate, C16H30Cu2I6N4O2
  49. The crystal structure of 4-(trifluoromethyl)pyridine-2-carboxylic acid, C7H4F3NO2
  50. The crystal structure of (E)-2-ethoxy-1-methoxy-4-(2-(methylsulfonyl)vinyl)benzene, C12H16O4S
  51. Crystal structure of potassium 1H,1H,2H,2H-perfluorooctanesulfonate, C8H4O3F13SK
  52. Crystal structure of 4-(4-(quinolin-8-yloxy)-1,2,5-thiadiazol-3-yl)morpholine, C15H14O2N4S
  53. The crystal structure of 1,4-bis(bromomethyl)-2,5-dimethylbenzene, C10H12Br2
  54. The crystal structure of imidazo[4,5-e][1,3]diazepine-4,6,8-triamine methanol solvate, C7H11N7O
  55. The crystal structure of chlorido-bis(1,10-phenantroline-κ2N,N′)-(2-formylphenoxyacetato-κ2O,O) lead(II), C33H23N4O4ClPb
  56. Crystal structure of pyridinium tetrakis(1,1,1-trifluoro-2,4-pentadionato-κ2O,O′)yttrium(III) C20F12H16YO8C5H6N
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