Startseite Crystal structure of the dinuclear mercury(II) complex bis(μ2-bromido)-dibromido-bis{1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-ethyl-5-methyl-imidazol)-κ1 N} dimercury(II), C26H30N10Hg2Br4
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Crystal structure of the dinuclear mercury(II) complex bis(μ2-bromido)-dibromido-bis{1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-ethyl-5-methyl-imidazol)-κ1 N} dimercury(II), C26H30N10Hg2Br4

  • Hai-Yan Yang ORCID logo EMAIL logo , Hong-Yan Liu und Yao-Min Zhao
Veröffentlicht/Copyright: 26. November 2024
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Zeitschrift für Kristallographie - New Crystal Structures
Aus der Zeitschrift Zeitschrift für Kristallographie - New Crystal Structures Band 240 Heft 1

Abstract

C26H30N10Hg2Br4, triclinic, P 1 ‾ (no. 2), a = 8.8582(4) Å, b = 11.5968(5) Å, c = 17.4657(10) Å, α = 107.564(5)°, β = 92.283(4)°, γ = 97.388(4)°, V = 1690.47(15) Å3, Z = 2, R gt (F) = 0.0423, ωR ref (F 2) = 0.1112, T = 293 K.

CCDC no.: 2391830

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: Colourless block
Size: 0.20 × 0.12 × 0.11 mm
Wavelength: Cu Kα radiation (1.54184 Å)
μ: 21.9 mm−1
Diffractometer, scan mode: Xcalibur, ω
θ max, completeness: 67.1°, >99 %
N(hkl)measured, N(hkl)unique, R int: 12,068, 6,038, 0.042
Criterion for I obs, N(hkl)gt: I obs > 2 σ(I obs), 4,982
N(param)refined: 384
Programs: CrysAlisPRO, 1 Olex2, 2 SHELX 3
Table 2:

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

Atom X y z U iso*/U eq
Hg1 0.45121 (4) 0.99516 (4) 0.61095 (2) 0.05519 (14)
Br1 0.56215 (10) 0.83714 (8) 0.49456 (6) 0.0451 (2)
Br2 0.63512 (13) 1.13500 (9) 0.72068 (7) 0.0621 (3)
N1 −0.0465 (10) 0.6891 (7) 0.8102 (5) 0.0552 (19)
N2 −0.0286 (10) 0.7967 (8) 0.8027 (5) 0.056 (2)
N3 −0.1255 (8) 0.7969 (7) 0.7401 (5) 0.0454 (16)
N4 −0.0148 (8) 0.9161 (7) 0.6595 (5) 0.0465 (17)
N5 0.2006 (8) 0.9559 (6) 0.6106 (4) 0.0408 (15)
C1 −0.3175 (11) 0.6347 (9) 0.6418 (6) 0.053 (2)
H1 −0.3503 0.6815 0.6114 0.064*
C2 −0.3764 (12) 0.5156 (11) 0.6261 (6) 0.061 (3)
H2 −0.4522 0.4803 0.5841 0.074*
C3 −0.3266 (12) 0.4426 (9) 0.6716 (6) 0.058 (2)
H3 −0.3691 0.3608 0.6587 0.070*
C4 −0.2163 (11) 0.4920 (9) 0.7344 (6) 0.054 (2)
H4 −0.1838 0.4454 0.7651 0.065*
C5 −0.1547 (11) 0.6141 (8) 0.7506 (5) 0.046 (2)
C6 −0.2067 (9) 0.6831 (8) 0.7050 (5) 0.0434 (19)
C7 −0.1274 (11) 0.9072 (8) 0.7168 (6) 0.053 (2)
H7A −0.1060 0.9784 0.7644 0.063*
H7B −0.2284 0.9065 0.6928 0.063*
C8 −0.0382 (10) 0.8631 (8) 0.5778 (6) 0.049 (2)
H8 −0.1290 0.8188 0.5494 0.059*
C9 0.0965 (10) 0.8872 (7) 0.5453 (5) 0.0422 (18)
C10 0.1295 (10) 0.9711 (8) 0.6772 (5) 0.0453 (19)
C11 0.1342 (11) 0.8557 (10) 0.4612 (6) 0.057 (2)
H11A 0.1985 0.9236 0.4532 0.086*
H11B 0.0420 0.8370 0.4263 0.086*
H11C 0.1870 0.7858 0.4491 0.086*
C12 0.1988 (13) 1.0464 (9) 0.7597 (6) 0.056 (2)
H12A 0.3041 1.0337 0.7659 0.067*
H12B 0.1437 1.0203 0.7999 0.067*
C13 0.1931 (18) 1.1827 (11) 0.7735 (9) 0.095 (4)
H13A 0.2415 1.2073 0.7316 0.142*
H13B 0.2455 1.2295 0.8248 0.142*
H13C 0.0886 1.1966 0.7728 0.142*
Hg2 0.05463 (4) 0.34800 (3) 0.02593 (2) 0.04688 (13)
Br3 −0.06479 (9) 0.54150 (8) 0.10582 (5) 0.0408 (2)
Br4 −0.11274 (15) 0.15346 (10) −0.04530 (8) 0.0708 (3)
N6 0.5927 (10) 0.1963 (7) 0.3097 (5) 0.055 (2)
N7 0.5717 (9) 0.1798 (7) 0.2324 (5) 0.0516 (18)
N8 0.6399 (8) 0.2795 (6) 0.2159 (4) 0.0412 (15)
N9 0.5161 (7) 0.3448 (6) 0.1138 (4) 0.0366 (14)
N10 0.2989 (7) 0.3770 (6) 0.0655 (4) 0.0342 (13)
C14 0.7333 (12) 0.3675 (10) 0.4252 (6) 0.060 (3)
H14 0.7138 0.3310 0.4652 0.071*
C15 0.8161 (13) 0.4820 (12) 0.4418 (7) 0.070 (3)
H15 0.8528 0.5249 0.4948 0.083*
C16 0.8472 (14) 0.5363 (11) 0.3808 (7) 0.076 (4)
H16 0.9040 0.6140 0.3948 0.091*
C17 0.7962 (12) 0.4783 (10) 0.3019 (6) 0.062 (3)
H17 0.8180 0.5138 0.2617 0.075*
C18 0.7098 (10) 0.3628 (8) 0.2849 (5) 0.0422 (18)
C19 0.6804 (10) 0.3095 (8) 0.3449 (6) 0.0454 (19)
C20 0.6382 (9) 0.2833 (8) 0.1349 (5) 0.0423 (18)
H20A 0.6262 0.2003 0.0985 0.051*
H20B 0.7357 0.3253 0.1274 0.051*
C21 0.5314 (9) 0.4682 (7) 0.1225 (5) 0.0393 (17)
H21 0.6169 0.5261 0.1450 0.047*
C22 0.3974 (9) 0.4888 (7) 0.0919 (5) 0.0366 (16)
C23 0.3732 (9) 0.2920 (7) 0.0785 (5) 0.0368 (16)
C24 0.3554 (10) 0.6064 (7) 0.0859 (6) 0.0450 (19)
H24A 0.3151 0.5950 0.0319 0.067*
H24B 0.4444 0.6676 0.0994 0.067*
H24C 0.2795 0.6323 0.1226 0.067*
C25 0.3170 (10) 0.1589 (8) 0.0544 (6) 0.048 (2)
H25A 0.2081 0.1463 0.0600 0.058*
H25B 0.3674 0.1230 0.0900 0.058*
C26 0.3473 (18) 0.0950 (10) −0.0323 (7) 0.084 (4)
H26A 0.2969 0.1299 −0.0678 0.126*
H26B 0.3088 0.0094 −0.0463 0.126*
H26C 0.4552 0.1054 −0.0376 0.126*

1 Source of material

A methanol solution (4 mL) of KSCN (0.05 mmol) was added dropwise into a methanol solution (2 mL) of HgBr2 (0.05 mmol), giving a clear solution. 1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-ethyl-5-methyl-imidazol) (0.05 mmol) in 4 mL of methanol was added dropwise to the above mixture solution. The resulting solution was left at room temperature. After four days, colorless crystals were obtained.

2 Experimental details

H atoms were generated geometrically, with C–H = 0.96, 0.97 and 0.93 Å for methyl, methylene and aromatic H, respectively, and constrained to ride on their parent atoms with U iso(H) = x times U eq(C), where x = 1.5 for methyl H and x = 1.2 for all other H atoms.

3 Comment

For the past few decades, the rational design coordination compounds have received remarkable attention, owing to their fascinating structural versatility and special functionality in photoluminescence, catalysis, magnetics, and so on. 4 , 5 Multidentate N-heterocyclic compounds are often employed as ligands to produce coordination compounds due to their rich coordination sites and various coordination modes. A large number of appealing complexes based on these ligands have been reported. 6 , 7 For some time now our group has been dedicated to the synthesis of N-heterocyclic compounds and the coordination performance studies. 8 , 9 , 10 We synthesized some compounds based on the imidazole and benzotriazole, such as 1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-methyl-imidazol), 1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-ethyl-imidazol) and 1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-isopropyl-imdazol), and studied their coordination behavior with transitional metal ions in different environments, obtaining a series of CPs. 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 As a continuation of our research, recently, we have prepared a compound 1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-ethyl-5-methyl-imidazol) (bmemi) and used it as ligand to react with HgBr2 in the presence of KSCN, generating a new coordination compound, which is reported here.

Crystal structure analysis reveals that the title compound is a dinuclear complex. As is shown in the figure, all mercury ions are in a distorted coordination tetrahedral environment where each of them is surrounded by one N atom from a bmemi ligand and three (two bridge and one terminal) Br atoms. There are slight differences in bond lengths and bond angles around Hg1 and Hg2 ions. The bond length of Hg1–N5 is 2.207 (7) Å, and the bond length of Hg2–N10 is 2.197 (6) Å. Hg1–Br bond lengths are between 2.4805(11) and 3.0655(10) Å, and Hg2–Br bond lengths fall in the range of 2.4768(11)–2.9517(9) Å. The bond angles around the Hg1 atom vary from 89.79(3)° (Br1–Hg1–Br1A) to 128.02(19)° (N5–Hg1–Br2), and the bond angles around the Hg2 atom are within the range of 85.32(3) (Br3–Hg2–Br3A)–128.53(17)° (N10–Hg2–Br4). The distance of Hg1–Hg1A is 4.036 Å, and that of Hg2–Hg2A is 4.113 Å.

Corresponding author: Hai-Yan Yang, School of Chemistry and Materials Science, Zhongyuan University of Technology, Zhengzhou 450007, P.R. China, E-mail:

Acknowledgments

The authors are grateful to Zhongyuan University of Technology for financial support.

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

  2. Research funding: Zhongyuan University of Technology.

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

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Received: 2024-06-27
Accepted: 2024-10-18
Published Online: 2024-11-26
Published in Print: 2025-02-25

© 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

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  43. The crystal structure of (3′-(2-bromophenyl)-2-phenyl-[2,2′-bioxiran]-3-yl)(phenyl)methanone, C92H68O12Br4
  44. Crystal structure of ethyl 4-(4-benzylpiperazin-1-yl)benzoate, C20H24N2O2
  45. The crystal structure of bis(selenocyanato-κ1 N)-bis(methanol)-bis((1E,2E)-1,2-bis (1-(pyridin-4-yl)ethylidene)-hydrazine)iron(II) methanol solvate, C34H44FeN10O4Se2
  46. Crystal structure of (E)-1-(5-bromo-2-hydroxyphenyl)-3-(5-(4-methoxyphenoxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl)prop-2-en-1-one, C26H21BrN2O4
  47. The crystal structure of methyl 4-(4-(methylsulfonyl)phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C19H21NO5S
  48. Crystal structure of 1′,3′-dihydro-2,2′-spirobi[indene]-1,3-dione, C17H12O2
  49. Crystal structure of (E)-2,2′,3,3′-tetrahydro-[1,1′-biindenylidene]-4,4′-diol, C18H16O2
  50. Crystal structure of di-glycylglycinium squarate dihydrate, C12H22N4O12, at 105 K
  51. Crystal structure of {[(4-fluorophenyl)methyl]triphenylphosphonium}dibromocopper(I), [C25H21FP]+[CuBr2]−
  52. Crystal structure of poly[diaqua-bis(μ2-5-((pyridin-4-yl-methyl)amino)benzene-1,3-dicarboxylato-κ 2 N:O)cadmium(II)], C28H26CdN4O10
https://doi.org/10.1515/ncrs-2024-0273
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Artikel in diesem Heft

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of the co-crystal 2,4,6-triamino-1,3,5-triazine-1,3-dioxide — acetic acid (1/2) C7H14N6O6
  4. Crystal structure of the dinuclear mercury(II) complex bis(μ2-bromido)-dibromido-bis{1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-ethyl-5-methyl-imidazol)-κ1 N} dimercury(II), C26H30N10Hg2Br4
  5. Crystal structure of poly[hexaqua-pentakis(μ4-2,2′-bipyridine-4,4′-dicarboxylato-κ4 O:O′:O″:O‴)-(μ2-2,2′-bipyridine-4,4′-dicarboxylato-κ2 O:O)tetraytterbium(III)] hydrate, C36H26N6O16Yb2
  6. Hydrothermal synthesis and crystal structure of catena-poly[(1,10-phenanthroline-κ 2 N,N′)-bis(μ 2-nitroisophthalato-κ 3 O,O′:O″)nickel(II)], C20H13NiN3O7
  7. Crystal structure of 72,73,75,76-tetrafluoro-25,44-dimethyl-31,33,36,38-tetraoxo-31,32,33,36,37,38-hexahydro-3(2,7)-benzo[lmn][3,8]phenanthrolina-1,5(4,1)-dipyridin-1-iuma-2,4(1,2),7(1,4)-tribenzenacyclooctaphane-11,51-diium hexafluoridophosphate, [C46H28F4N4O4][PF6]2, a dicationic cyclophane
  8. Crystal structure of (E)-2-(4-(1H-imidazol-1-yl)benzylidene)-7-fluoro-3,4-dihydronaphthalen-1(2H)-one, C20H15FN2O
  9. The salt crystal structure of etoricoxib hydrochloride, C18H16Cl2N2O2S
  10. The structure of t-butyl 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate, C37H43FN2O5
  11. The crystal structure of (μ4-oxo)-tri(μ4-2,2′-bipyridine-6,6′-bis(olato)-κ5 O,O′:N:N′:O″)tetrazinc(II) – methylformamide (1/1), C33H25N7O8Zn4
  12. The co-crystal structure of 4-chlorobenzophenone–salicylhydrazide(1/1), C20H17ClN2O3
  13. Crystal structure of 9-fluoro-4-(6-methoxypyridin-2-yl)-5,6-dihydrobenzo[h]quinazolin-2-amine, C18H15FN4O
  14. The crystal structure of the co-crystal composed of benzhydrazide and 5-aminoisophthalic acid, C8H7NO4⋅C7H8N2O
  15. The cocrystal structure of praziquantel-hesperetin (1/1), C35H38N2O8
  16. Crystal structure of new barium manganese fluorides dihydrates, Ba10Mn2F25·2H2O
  17. The crystal structure of bis[μ2-(3-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)propanoate-κ2O:N)-bis(2,2′-bipyridine-κ2 N, N′)dicopper(II)]dinitrate, C42H36Cu2N12O10
  18. Crystal structure of (3,6-di(2-pyridyl)-4-phenylaminopyridazine-κ2N,N′)-bis(2-(p-toluene)pyridinyl-κ2C,N)-iridium(III) hexafluorophosphate –dichloromethane (1/1), C45H37Cl2F6IrN7P
  19. The crystal structure of 2-(2′-carboxybenzyl)benzoic acid, C15H12O5
  20. The crystal structure of dichlorido-[(E)-N′,N″-bis((2E,3E)-3-(hydroxyimino)butan-2-ylidene)-2-((E)-3-(hydroxyimino)butan-2-ylidene)hydrazine-1-carbohydrazonhydrazide-κ 4 N 4]cobalt(II), C13H22N9O3Cl2Co
  21. Crystal structure of (−)-flavesine H, C15H22N2O2
  22. Crystal structure of 3-methoxybenzyl 2-(6-methoxynaphthalen-2-yl)propanoate, C22H22O4
  23. Crystal structure of dicarbonyl(2-oxopyridin-1(2H)-olato-κ 2 O,O)iridium(I), C7H4IrNO4
  24. The crystal structure of 4-(3-(triphenylphosphonio)propyl)piperazin-1-ium dibromide trihydrate, C25H37Br2N2O3P
  25. The crystal structure of ethyl 5,6-dihydroxybenzofuran-3-carboxylate, C11H10O5
  26. Crystal structure of 14-(R)-(2′-cyano-phenoxy)-3,19-diacetyl andrographolide, C31H37NO7
  27. The twinned crystal structure of 10-(4-methyl benzoate)-2,8-diethyl-5,5-difluoro-1,3,7,9-tetramethyl-5H-di-pyrrolo[1,2-c:2′,1′-f] [1,3,2]diazaborinin-4-ium-5-uide, C25H29BF2N2O2
  28. The crystal structure of (9H-thioxanthen-9- ylidene)hydrazine monohydrate, C13H11N2SO0.5
  29. The crystal structure of pyridinium diaqua-{1,2-phenylenebis((carboxylatocarbonyl)amido-κ4 N,N′,O,O′)manganese(III), C15H14MnN3O8
  30. Crystal structure of the hydrogen storage active high entropy phase Tb0.82Sm0.18Ni0.83Co0.17Mg
  31. Crystal structure of diaqua-bis[5-methyl-1-(1H-pyrazol-3-yl)-1H-1,2,3-triazole-4-carboxylato-κ 2 N,O)]manganese(II), C14H16MnN10O6
  32. Crystal structures of diiodido-3-((pyridin-2-ylmethylene)amino)-2-(pyridin-3-yl)-2,3-dihydroquinazolin-4(1H)-one-cadmium(II)
  33. Synthesis and crystal structure of methyl 4-(2-ethoxy-2-oxoethoxy)-3,5-dimethoxybenzoate, C14H18O7
  34. Crystal structure of isoxazolo[4,5-b]pyridin-3-amine, C6H5N3O
  35. Crystal structure of 4-chloro-1-isobutyl-1H-imidazo, C14H14ClN3
  36. The crystal structure of 1,1,1,2,2,2-hexakis(2-methyl-2-phenylpropyl)distannane,C60H78Sn2
  37. The crystal structure of (2,7-dimethoxynaphthalene-1,8-diyl)bis((3-nitrophenyl)methanone), C26H18N2O8
  38. Crystal structure of diaqua-tetra((E)-(RS)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol-κ 1 N)zinc(II) dinitrate dihydrate, C60H76Cl8N14O14Zn
  39. The crystal structure of diphenyl bis(2-((diphenoxyphosphoryl)amino)ethyl)phosphoramidate monohydrate C40H42N3O10P3
  40. Crystal structure of 4,4′-bis(dibromomethyl)-1,1′-biphenyl, C14H10Br4
  41. Crystal structure of CaPtZn
  42. Crystal structure of 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid, C7H3ClF3NO2
  43. The crystal structure of (3′-(2-bromophenyl)-2-phenyl-[2,2′-bioxiran]-3-yl)(phenyl)methanone, C92H68O12Br4
  44. Crystal structure of ethyl 4-(4-benzylpiperazin-1-yl)benzoate, C20H24N2O2
  45. The crystal structure of bis(selenocyanato-κ1 N)-bis(methanol)-bis((1E,2E)-1,2-bis (1-(pyridin-4-yl)ethylidene)-hydrazine)iron(II) methanol solvate, C34H44FeN10O4Se2
  46. Crystal structure of (E)-1-(5-bromo-2-hydroxyphenyl)-3-(5-(4-methoxyphenoxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl)prop-2-en-1-one, C26H21BrN2O4
  47. The crystal structure of methyl 4-(4-(methylsulfonyl)phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C19H21NO5S
  48. Crystal structure of 1′,3′-dihydro-2,2′-spirobi[indene]-1,3-dione, C17H12O2
  49. Crystal structure of (E)-2,2′,3,3′-tetrahydro-[1,1′-biindenylidene]-4,4′-diol, C18H16O2
  50. Crystal structure of di-glycylglycinium squarate dihydrate, C12H22N4O12, at 105 K
  51. Crystal structure of {[(4-fluorophenyl)methyl]triphenylphosphonium}dibromocopper(I), [C25H21FP]+[CuBr2]−
  52. Crystal structure of poly[diaqua-bis(μ2-5-((pyridin-4-yl-methyl)amino)benzene-1,3-dicarboxylato-κ 2 N:O)cadmium(II)], C28H26CdN4O10
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Heruntergeladen am 21.9.2025 von https://www.degruyterbrill.com/document/doi/10.1515/ncrs-2024-0273/html
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