Startseite Crystal structure of poly[μ2-dichlorido-(μ2-1-[(2,4-dimethyl-1H-triazole-1-yl)methyl]-1H-benzotriazole-κ2N:N′)cadmium(II)], C11H12CdN6Cl2
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Crystal structure of poly[μ2-dichlorido-(μ2-1-[(2,4-dimethyl-1H-triazole-1-yl)methyl]-1H-benzotriazole-κ2N:N′)cadmium(II)], C11H12CdN6Cl2

  • Tan-Peng Zhou , Meng-Meng Cao , Jun-Ya Du , Jing Yang ORCID logo EMAIL logo und Xia Wang ORCID logo
Veröffentlicht/Copyright: 24. Mai 2024

Abstract

C11H12CdN6Cl2, triclinic, P 1 (no. 2), a = 6.8644(8) Å, b = 10.4577(8) Å, c = 10.6304(12) Å, α = 112.218(9)°, β = 94.638(9)°, γ = 93.289(8)°, Z = 2, V = 700.93(13) Å3, R gt (F) = 0.0427, wR ref (F 2) = 0.1137, T = 293(2) K.

CCDC no.: 2351582

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: Colorless block
Size: 0.21 × 0.16 × 0.12 mm
Wavelength: Cu Kα radiation (1.54184 Å)
μ: 16.0 mm−1
Diffractometer, scan mode: Xcalibur, ω
θ max, completeness: 67.1°, >99 %
N(hkl)measured, N(hkl)unique, R int: 4999, 2496, 0.046
Criterion for I obs, N(hkl)gt: I obs > 2 σ(I obs), 2180
N(param)refined: 184
Programs: CrysAlisPRO, 1 SHELX 2
Table 2:

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

Atom x y z U iso*/U eq
Cd1 1.24229 (6) 0.41604 (4) 0.00383 (4) 0.02454 (19)
Cl1 1.4141 (2) 0.55211 (15) −0.13167 (15) 0.0306 (3)
Cl2 1.0845 (2) 0.62841 (14) 0.16241 (15) 0.0305 (3)
N1 0.6855 (8) −0.1936 (5) 0.1586 (5) 0.0280 (11)
N2 0.6556 (7) −0.0944 (5) 0.1169 (5) 0.0277 (11)
N3 0.6622 (7) 0.0250 (5) 0.2277 (5) 0.0257 (11)
N4 0.8379 (7) 0.2190 (5) 0.2039 (5) 0.0246 (10)
N5 0.9418 (8) 0.3111 (5) 0.3228 (5) 0.0299 (12)
N6 1.0931 (8) 0.2961 (5) 0.1382 (5) 0.0265 (11)
C1 0.7292 (10) 0.0908 (7) 0.4843 (6) 0.0347 (15)
H1 0.7244 0.1863 0.5140 0.042*
C2 0.7634 (10) 0.0264 (7) 0.5729 (6) 0.0365 (15)
H2 0.7822 0.0802 0.6662 0.044*
C3 0.7714 (11) −0.1182 (8) 0.5292 (7) 0.0382 (16)
H3 0.7925 −0.1569 0.5943 0.046*
C4 0.7489 (10) −0.2030 (7) 0.3936 (7) 0.0339 (15)
H4 0.7568 −0.2981 0.3648 0.041*
C5 0.7135 (9) −0.1399 (6) 0.3002 (6) 0.0262 (13)
C6 0.7016 (8) 0.0029 (6) 0.3448 (6) 0.0245 (12)
C7 0.6488 (9) 0.1542 (6) 0.2090 (7) 0.0310 (14)
H7A 0.5663 0.1368 0.1247 0.037*
H7B 0.5865 0.2175 0.2837 0.037*
C8 0.9287 (9) 0.2115 (6) 0.0962 (6) 0.0252 (13)
C9 1.0921 (10) 0.3547 (6) 0.2782 (6) 0.0287 (13)
C10 0.8543 (10) 0.1183 (7) −0.0458 (6) 0.0333 (14)
H10A 0.7559 0.1611 −0.0814 0.050*
H10B 0.7981 0.0319 −0.0464 0.050*
H10C 0.9607 0.1016 −0.1015 0.050*
C11 1.2531 (11) 0.4570 (8) 0.3748 (6) 0.0405 (17)
H11A 1.3661 0.4094 0.3827 0.061*
H11B 1.2082 0.5001 0.4630 0.061*
H11C 1.2876 0.5267 0.3400 0.061*

1 Source of materials

1-[(2,4-Dimethyl-1H-triazole-1-yl)methyl]-1H-benzotriazole (dtmb) was prepared according to the literature method with some modifications. 3 The ligand 1-[(2,4-dimethyl-1H-triazole-1-yl)methyl]-1H-benzotriazole (0.04 mmol, 0.0091 g) was dissolved in 2 mL of methanol solution and the solution was slowly added to 2 mL of CdCl2 (0.04 mmol, 0.0074 g) of methanol solution. The prepared solution was placed at room temperature and colorless crystals were obtained after ten days.

2 Experimental details

H atoms were generated geometrically and refined as riding atoms with C–H = 0.93 Å and the and U iso(H) = 1.2 times U eq(C) for aromatic H atoms, with C–H = 0.97 Å and U iso(H) = 1.2 times U eq(C) for methylene H atoms, and with C–H = 0.96 Å and U iso(H) = 1.5 times U eq(C) for methyl H atoms.

3 Comment

Recently, nitrogen heterocyclic compounds have attracted a lot of attention in the field of metal coordination polymers due to their flexible coordination patterns and rich functional properties. 4 6 Among them, triazole and benzotriazole compounds are rich in biological activities such as antibacterial, anti-inflammatory, anti-cancer and anti-diabetes. Metallic polymers synthesized with them as ligands have also been found to have beneficial effects in antibacterial, antioxidant, anti-cancer, hypoglycemic, etc. 7 10 Previously, our group also successfully synthesized complexes with nitrogen heterocycles as ligands, among which complexes were investigated to have better antidiabetic activity. 11

X-ray crystallographic analysis shows that the title polymer has a two-dimensional network structure centered on a binuclear Cd(II). As shown in the Figure, the central atom Cd(II) is coordinated with four Cl ions (Cl1, Cl1i, Cl2 and Cl2ii) and two N atoms (N1iii and N6) from two dtmb ligands, respectively. The Cd–Cl and Cd–N bonds around Cd1 are of length: Cd1–Cl1: 2.6689(16) Å; Cd1–Cl1i: 2.5630(15) Å; Cd1–Cl2: 2.5861(14) Å; Cd1–Cl2i: 2.6436(16) Å; Cd1–N1iii: 2.423(5) Å; Cd1–N6: 2.471(5) Å. The range of bond angles around the Cd is 84.16(12)°–177.51(12)°. 12 The smallest bond angle is N6–Cd1–Cl2, the largest is N6–Cd1–Cl1, in each dtmb ligand, the angle between the benzotriazole and the triazole ring is 67.0°, and two adjacent cadmium ions are connected by two dtmb ligands in a bidentate bridging coordination mode to form a binuclear structure. The dinuclear Cd(II) asymmetric unit extends indefinitely by connecting two Cl ions to form a two-dimensional structure. In addition, the distance between the benzotriazole rings of two neighboring binuclear units is 3.716 Å, which may have intermolecular p-p interactions, and the two-dimensional mesh structure is expanded into three-dimensional, making the structure more stable.


Corresponding author: Jing Yang, College of Pharmacy, Henan University of Chinese Medicine, Zhengzhou 450046, P.R. China, E-mail:

  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 financially supported by the Key Scientific and Research Projects of the Education Department of Henan Province (No. 21A430024).

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

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Received: 2024-02-22
Accepted: 2024-04-27
Published Online: 2024-05-24
Published in Print: 2024-08-27

© 2024 the author(s), published by De Gruyter, Berlin/Boston

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

Artikel in diesem Heft

  1. Frontmatter
  2. New Crystal Structures
  3. The crystal structure of hexaquazinc(II) poly[hexakis(μ2-4-methylbenzenesulfinato-κ2O:O′) dizinc(II)]
  4. The crystal structure of poly[((2-(4,5-dihydro-1H-pyrazol-4-yl)-1,3-dioxoisoindoline-5-carbonyl)oxy)(1-(dimethylamino)ethoxy)zinc[II]], C16H14ZnN4O5
  5. Crystal structure of bis[(triaqua-4-iodopyridine-2,6-dicarboxylato-κ 3 N,O,O )cobalt(II)] trihydrate, C14H22N2O17I2Co2
  6. Crystal structure of bis(methanol-κO)-bis(nitrato-kO)-bis(1-((2-(2-chloro-4-(4-chlorophenoxy)phenyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazole-κN)cadmium(II), C40H42O14N8Cl4Cd
  7. Crystal structure of poly[μ2-dichlorido-(μ2-1-[(2,4-dimethyl-1H-triazole-1-yl)methyl]-1H-benzotriazole-κ2N:N′)cadmium(II)], C11H12CdN6Cl2
  8. The crystal structure of (3aS, 4R, 7S, 7aR)-hexahydro-4, 7-methano-1H-isoindole-1, 3-(2H)-dione, C9H11NO2
  9. The crystal structure of N-(acridin-9-yl)-4-chloro-N-(4-chloro-butanoyl) butanamide, C21H20Cl2N2O2
  10. Crystal structure of 3,3′-dimethoxy-4,4′-oxy-di-benzaldehyde, C16H14O5
  11. The crystal structure of tetrakis(μ 2-2-amino-3,5-dibromobenzoate-κ 2 O:O′)-octakis(n-butyl-κ 1 C)-bis(μ 3-oxo)tetratin(II), C60H92Br8N4O10Sn4
  12. Crystal structure of methyl-1-(naphthalen-1-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b] indole-3-carboxylate, C23H20N2O2
  13. Crystal structure of tetrapropylammonium bicarbonate–1-(diaminomethylene)thiourea(1/1)
  14. Crystal structure of 6,6′-((1E,1′E)-((2-phenylpyrimidine-4,6-diyl)bis(hydrazin-2-yl-1-ylidene))bis(methaneylylidene))bis(2-methoxyphenol)monohydrate, C26H26N6O5
  15. Crystal structure of bis(N,N,N-trimethylbutanaminium) tetrathiotungstate(VI), (BuMe3N)2[WS4]
  16. The crystal structure of 2,3,9-triphenyl-9-(2-phenylbenzofuran-3-yl)-9H-9λ 5-benzo[4,5][1,2]oxaphospholo[2,3-b][1,2,5]oxadiphosphole 2-oxide, C40H28O4P2
  17. Crystal structure of 1–methyl-3-propyl-4-nitro-1H-pyrazole-5-carboxylic acid, C8H11N3O4
  18. Crystal structure of N-(benzo[d]thiazol-2-yl)-2-chloroacetamide, C9H7ClN2OS
  19. The crystal structure of N-benzyl-2-chloro-N-(p-tolyl) acetamide, C16H16ClNO
  20. Crystal structure of 3,4-dimethoxybenzyl 2-(6-methoxynaphthalen-2-yl)propanoate, C23H24O5
  21. Crystal structure of 2,5-bis(2,5-dimethoxybenzyl)-3,6-dimethyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione, C26H28N2O6
  22. Crystal structure of poly[(μ3-5-bromoisophthalato-κ4 O,O′ :O″,O‴)-(μ2-1,2-bis(1,2,4-triazole-1-ylmethyl)benzene-κ2 N:N′)cobalt(II)], C20H15BrCoN6O4
  23. The crystal structure of bis(2-(piperidin-1-ium-4-yl)-1Hbenzo[d]imidazol-3-ium) dihydrogen decavanadate, C24H36N6O28V10
  24. Crystal structure of diaqua-bis(1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine3-carboxylato-O,O′)-cobalt(ii)dihydrate, C26H36N4O14Co
  25. Crystal structure of poly[(μ2-5-bromoisophthalato-κ4 O,O :O ,O )-(μ2-1,4-bis(2-methylimidazol-1-ylmethyl)benzene-N:N)cadmium(II)], C24H21BrCdN4O4
  26. The crystal structure of dimethyl 8-(3-methoxy-2-(methoxycarbonyl)-3-oxoprop-1-en-1-yl)-4-methyl-1-(p-tolyl)-1,3a,4,8b-tetrahydro-3H-furo[3,4-b]indole-3,3-dicarboxylate. C28H29NO9
  27. Crystal structure of (3R)-1-(3,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride, C21H23ClN2O4
  28. Synthesis and crystal structure of 3-(4,5-dihydroisoxazol-3-yl)-2-methyl-4-(methylsulfonyl)benzoic acid, C12H13NO5S
  29. The crystal structure of hexaaquamagnesium(II) bis-3-(1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-α]pyridin-1-yl)benzoate, C36H42N4O10Mg
  30. Crystal structure of 4-formyl-2-methoxyphenyl 2-acetoxybenzoate, C17H14O6
  31. Crystal structure of poly[octakis(μ-oxido)-tris(μ-1,1′-[[1,1′-biphenyl]-4,4′-diylbis(methylene)]bis(1H-imidazole))-tetrakis(oxido)-tetra-vanadium-dimanganese(II)dihydrate], C30H29MnN6O7V2
  32. Crystal structure of 4,8a-bis(4-chlorophenyl)-1,5,6-tris(4-fluorobenzyl)-1,4,4a,4b,5,6,8a,8b-octahydrocyclobuta[1,2-b:3,4-c′]dipyridine-3,8-dicarbonitrile, C45H33Cl2F3N4
  33. Crystal structure of benzo[d][1,3]dioxol-5-ylmethyl 2-(6-methoxynaphthalen-2-yl)propanoate, C22H20O5
  34. Crystal structure of N-benzoyl-N-phenylhydroxylaminato-dicarbonylrhodium(I), [Rh(BNA)CO2]
  35. The crystal structure of N-(2-((2-methoxynaphthalen-1-yl)ethynyl)phenyl)-4-methylbenzenesulfonamide, C26H21NO3S
  36. The crystal structure of methyl ((4-aminobenzyl)sulfonyl)-d-prolinate, C13H18N2O4S
  37. The crystal structure of dichlorido-(N-isopropyl-N-(pyridin-2-ylmethyl)propan-2-amine-κ 2 N, N′)palladium(II), C12H20N2PdCl2
  38. Crystal structure of poly[(μ 2-5-hydroxyisophthalato-κ4 O,O′:O″,O‴)-(μ 2-1,4-bis(2-methylimidazolyl)-1-butene-N:N′)nickel(II)], C20H20NiN4O5
  39. The crystal structure of {hexakis(1-methyl-1H-imidazole-κ 1 N)cobalt(II)}(μ 2-oxido)-hexaoxido-dimolybdenum(VI)— 1-methyl-1H-imidazole (1/2), C32H48CoMo2N16O7
  40. Synthesis, crystal structure and nonlinear optical property of 1-((propan-2-ylideneamino)oxy)propan-2-yl-4-methylbenzenesulfonate, C13H19O4NS
  41. The crystal structure of N,N-(ethane-1,1-diyl)dibenzamide, C16H16N2O2
  42. Crystal structure of 1-(4-bromophenyl)-3-(diphenylphosphoryl)-3-hydroxypropan-1-one, C21H18BrO3P
  43. The crystal structure of fac-tricarbonyl(bis(3,5-dimethyl-4H-pyrazole)-κ1 N)-((nitrato)-κ1 O)-rhenium(I)— 3,5-dimethyl-4H-pyrazole(1/1), C18H23N7O6Re
  44. The crystal structure of 4′-chloro-griseofulvin: (2S,6′R)-4′,7-dichloro-4,6-dimethoxy-6′-methyl-3H-spiro[benzofuran-2,1′-cyclohexan]-3′-ene-2′,3-dione, C16H14Cl2O5
  45. Crystal structure of tetraethylammonium bicarbonate–1-(diaminomethylene)thiourea(1/1)
  46. Crystal structure of 1-cyclohexyl-4-p-tolyl-1,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester, C22H27NO4
  47. The crystal structure of catena-poly(μ2-1,4-bis-(1H-imidazol-1-yl)benzene-copper(I)) dichloridocopper(I), {[CuC12H10N4]+[CuCl2]} n
  48. The crystal structure of propane-1-aminium-2-carbamate, C4H10N2O2
  49. Crystal structure of 5,6,3′,4′,5′-pentamethoxy-flavone dihydrate, C20H24O9
  50. Crystal structure of (E)-N-(2-bromophenyl)-4-(4-(3,5-dimethoxystyryl)phenoxy)pyrimidin-2-amine, C26H22BrN3O3
  51. Crystal structure of methyl (3R)-1-(2-bromo-4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate hydrochloride hydrate, C19H19BrClFN2O3
  52. The crystal structure of 1-(2-chlorophenyl)-3-(p-tolyl)urea, C14H13ClN2O
  53. The crystal structure of 1-cyclohexyl-3-(p-tolyl)urea, C14H20N2O
  54. Crystal structure of ((benzyl(hydroxy)-amino)(4-chlorophenyl)methyl)-diphenylphosphine oxide, C26H23ClNO2P
  55. The crystal structure of ethyl 3-(1-methyl-1H-indole-2-carbonyl)-2-phenylquinoline-4-carboxylate, C28H22N2O3
  56. The crystal structure of 1,4-bis(1H-imidazol-3-ium-1-yl)benzene dinitrate, C12H12N4 2+·2(NO3 )
  57. Crystal structure of tris(hexafluoroacetylacetonato-κ2O,O′) bis(triphenylphosphine oxide-κ1O)samarium(III), C51H33F18O8P2Sm
  58. Crystal structure of 1-(4-(dimethylamino)phenyl)-2,3-bis(diphenylphosphoryl)propan-1-one, C35H33NO3P2
  59. Crystal structure of diaqua[bis(μ 2-pyridine 2,6-dicarboxylato) bismuth(III) potassium(I)], C14H10BiKN2O10
  60. Crystal structure of (R)-N, N -dimethyl-[1, 1′-binaphthalene]-2, 2′-diamine, C22H20N2
  61. Crystal structure of 1-phenyl-4-(2-furoyl)-3-furyl-1H-pyrazol-5-ol, C18H12N2O4
  62. Crystal structure of bis(14,34-dimethyl[11,21:23,31-terphenyl]-22-yl)diselane, C40H34Se2
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