Home 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
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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

  • Jie Li ORCID logo EMAIL logo , Mengying Qiu , Haiwei Han , Biao Yan ORCID logo and Hongya Li ORCID logo
Published/Copyright: November 26, 2024
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 240 Issue 1

Abstract

C60H76Cl8N14O14Zn, triclinic, P 1 ‾ (no. 2), a = 7.758(1) Å, b = 15.376(2) Å, c = 16.518(2) Å, α = 100.946(2)°, β = 97.977(2)°, γ = 99.581(2)°, V = 1877.8(4) Å3, Z = 1, R gt(F) = 0.0456, wR ref(F 2) = 0.1368, T = 296(2) K.

CCDC no.: 1541721

The title crystal 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: Colourless rodlike
Size: 0.37 × 0.35 × 0.25 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 0.68 mm−1
Diffractometer, scan mode: Bruker Apex-II, φ and ω
θ max, completeness: 27.9°, 99 %
N(hkl)measured, N(hkl)unique, R int: 11,062, 8,117, 0.017
Criterion for I obs, N(hkl)gt: I obs > 2σ(I obs), 6,018
N(param)refined: 463
Programs: Bruker, 1 Shelx, 2 , 3 , 4 Diamond 5
Table 2:

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

Atom x y z U iso*/U eq
Zn 0.500000 0.500000 0.500000 0.03398 (12)
Cl1 0.25299 (10) −0.04036 (6) 0.14618 (5) 0.0663 (2)
Cl2 0.77707 (12) −0.13454 (5) −0.00912 (5) 0.0642 (2)
Cl3 0.71881 (11) 0.33082 (7) 0.96400 (5) 0.0736 (3)
Cl4 0.32248 (16) 0.36455 (8) 1.20323 (5) 0.0956 (4)
N1 0.4535 (3) 0.36661 (14) 0.42132 (12) 0.0400 (5)
N2 0.4970 (3) 0.24552 (13) 0.34151 (12) 0.0366 (4)
N3 0.3249 (3) 0.22499 (18) 0.35156 (16) 0.0626 (7)
N4 0.4999 (3) 0.44148 (15) 0.60782 (12) 0.0426 (5)
N5 0.4245 (3) 0.39409 (15) 0.71656 (13) 0.0447 (5)
N6 0.5760 (4) 0.3637 (2) 0.70430 (19) 0.0802 (10)
N7 0.9145 (3) 0.40398 (17) 0.26016 (16) 0.0536 (6)
O1 0.8671 (2) 0.23930 (12) 0.37859 (11) 0.0465 (4)
H1A 0.895207 0.266972 0.343062 0.070*
O2 0.0509 (2) 0.36836 (12) 0.70416 (11) 0.0464 (4)
H2A 0.046135 0.420070 0.726576 0.070*
O3 0.2211 (2) 0.49390 (14) 0.49156 (12) 0.0461 (4)
H3A 0.147 (3) 0.4529 (15) 0.5032 (18) 0.060 (9)*
H3B 0.157 (4) 0.522 (2) 0.465 (2) 0.118 (16)*
O4 0.8797 (4) 0.32103 (15) 0.23765 (16) 0.0850 (8)
O5 0.9143 (4) 0.45208 (16) 0.20792 (14) 0.0767 (7)
O6 0.9462 (3) 0.43897 (15) 0.33658 (13) 0.0663 (6)
O7 0.9789 (3) 0.36568 (14) 0.53274 (14) 0.0594 (5)
H7D 0.956 (6) 0.3156 (14) 0.4964 (16) 0.114 (16)*
H7E 0.992 (5) 0.348 (2) 0.5793 (12) 0.103 (15)*
C1 0.5696 (3) 0.32934 (16) 0.38308 (14) 0.0370 (5)
H1 0.686141 0.357696 0.384891 0.044*
C2 0.3074 (4) 0.3004 (2) 0.3994 (2) 0.0650 (9)
H2 0.200911 0.307625 0.417053 0.078*
C3 0.5770 (3) 0.18021 (16) 0.29340 (14) 0.0365 (5)
C4 0.7401 (3) 0.15868 (17) 0.33908 (15) 0.0431 (6)
H4 0.794572 0.124360 0.296830 0.052*
C5 0.7093 (5) 0.1008 (2) 0.40445 (19) 0.0637 (9)
C6 0.5733 (6) 0.0147 (2) 0.3614 (2) 0.1003 (15)
H6A 0.458922 0.029575 0.347990 0.150*
H6B 0.566842 −0.026636 0.398248 0.150*
H6C 0.608895 −0.012991 0.310848 0.150*
C7 0.8859 (6) 0.0761 (3) 0.4348 (2) 0.0982 (15)
H7A 0.870034 0.038754 0.474630 0.147*
H7B 0.971812 0.130235 0.460751 0.147*
H7C 0.926946 0.043775 0.387938 0.147*
C8 0.6406 (6) 0.1508 (3) 0.4800 (2) 0.0852 (12)
H8A 0.523060 0.159729 0.461928 0.128*
H8B 0.718215 0.208300 0.503116 0.128*
H8C 0.637817 0.115272 0.521945 0.128*
C9 0.4973 (3) 0.14229 (17) 0.21564 (15) 0.0412 (6)
H9 0.392423 0.159115 0.195725 0.049*
C10 0.5645 (3) 0.07458 (16) 0.15812 (14) 0.0383 (5)
C11 0.4641 (3) −0.01133 (17) 0.12337 (15) 0.0413 (6)
C12 0.5274 (4) −0.07616 (17) 0.07205 (15) 0.0458 (6)
H12 0.458947 −0.133748 0.050314 0.055*
C13 0.6945 (4) −0.05303 (18) 0.05409 (15) 0.0448 (6)
C14 0.7960 (4) 0.03182 (19) 0.08461 (16) 0.0503 (7)
H14 0.908144 0.046347 0.071076 0.060*
C15 0.7303 (4) 0.09552 (18) 0.13561 (16) 0.0465 (6)
H15 0.798022 0.153570 0.155343 0.056*
C16 0.3832 (3) 0.43992 (17) 0.65882 (14) 0.0381 (5)
H16 0.285068 0.467331 0.654753 0.046*
C17 0.6146 (5) 0.3937 (3) 0.6392 (2) 0.0773 (11)
H17 0.713640 0.383080 0.615839 0.093*
C18 0.3392 (3) 0.37647 (17) 0.78554 (15) 0.0420 (6)
C19 0.1468 (4) 0.32907 (17) 0.76263 (15) 0.0444 (6)
H19 0.095397 0.338215 0.813816 0.053*
C20 0.1135 (5) 0.2264 (2) 0.72690 (19) 0.0672 (9)
C21 0.2059 (7) 0.1832 (2) 0.7935 (2) 0.1120 (18)
H21A 0.169726 0.202659 0.846187 0.168*
H21B 0.332328 0.201511 0.799531 0.168*
H21C 0.173129 0.118561 0.776323 0.168*
C22 −0.0859 (6) 0.1910 (3) 0.7117 (3) 0.1072 (17)
H22A −0.130867 0.208775 0.762307 0.161*
H22B −0.110055 0.126213 0.694937 0.161*
H22C −0.142541 0.215521 0.668258 0.161*
C23 0.1858 (6) 0.2034 (2) 0.6464 (2) 0.0875 (13)
H23A 0.143704 0.140406 0.621115 0.131*
H23B 0.313218 0.216055 0.658670 0.131*
H23C 0.146194 0.239085 0.608488 0.131*
C24 0.4445 (4) 0.39906 (18) 0.85968 (16) 0.0471 (6)
H24 0.560726 0.426558 0.859762 0.056*
C25 0.4047 (4) 0.38708 (18) 0.94240 (15) 0.0461 (6)
C26 0.5274 (4) 0.35912 (18) 0.99662 (17) 0.0492 (6)
C27 0.5038 (4) 0.3526 (2) 1.07694 (17) 0.0561 (8)
H27 0.588811 0.334958 1.112440 0.067*
C28 0.3523 (5) 0.3727 (2) 1.10278 (17) 0.0585 (8)
C29 0.2272 (4) 0.4007 (2) 1.05211 (17) 0.0582 (8)
H29 0.124849 0.413888 1.070810 0.070*
C30 0.2553 (4) 0.4090 (2) 0.97230 (16) 0.0525 (7)
H30 0.172347 0.429633 0.938329 0.063*

1 Source of material

The (E)-(RS)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol (0.653 g, 0.200 mmol) was dissolved in methanol (10 mL). Then, zinc nitrate hexahydrate (0.298 g, 0.100 mmol) was added. The reaction mixture was allowed to stir at room temperature for 2 h. Colorless rodlike crystal of the title compound was obtained by slow evaporation from methanol.

2 Experimental details

The OH-distances were restraint at 0.85(1) Å, using DFIX commands. Other hydrogen atoms were placed in their geometrically idealized positions and constrained to ride on their parent atoms, with C–H = 0.96 Å (methyl), U iso(H) = 1.5 U eq(C), C–H = 0.98 Å (methine), U iso(H) = 1.2 U eq(C), C–H = 0.93 Å (aromatic and alkenyl), U iso(H) = 1.2 U eq(C), and O–H = 0.82 Å (hydroxyl), U iso(H) = 1.5 U eq(O).

3 Comment

The complexes containing transition metal and various 1,2,4-triazole ligands have been extensively investigated because of their structures and potential applications in different fields. 6 , 7 The pharmacological and toxicological properties of many drugs are improved when they form Zn(II) complexes 7 , 8 , 9 As a broad spectrum systemic 1,2,4-triazole fungicide, diniconazole (E)-(RS)-1- (2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl) pent-1-en-3-ol, has been widely used to control various fungi in many kinds of crops by inhibiting steroid demethylation 10 , 11

The asymmetric unit of the title structure contains a half Zn(II) cation, one coordinated water molecule, two diniconazole molecules one crystalline water molecule and one nitrate anion to construct a new mononuclear complex. The Zn(II) cation is six-coordinated by two water ligands and four triazole ligands. The Zn–N length (Zn–N1 = 2.153(2) Å, Zn–N4 = 2.142(2) Å) and Zn–O length (Zn–O3 = 2.134(2) Å), the N1–Zn–N4, N1–Zn–N4 i , N1–Zn–O3, N4–Zn–O3, N1–Zn–O3 i , and N4–Zn–O3 i bond angles of 89.53(8)°, 90.47(8)°, 90.82(8)°, 89.29(8)°, 89.18(8)°, and 90.71(8)°, respectively (symmetry code: (i) −x + 1, −y + 1, −z + 1). The Zn(II) cation is the center of symmetry of the title compound, so the bond angle of N1–Zn–N1 ii , N4–Zn–N4 i , and O3–Zn–O3 i is 180°. These are in agreement with closely related Zn(II) complexes reported. 12 , 13 , 14 The main interaction between the zinc complex nitrate anion and water molecule is O1–H1A⋯O4 (dO1⋯O4 = 2.853(3) Å, 161.3°), O7–H7D⋯O1 (dO7⋯O1 = 2.821(3) Å, 153(3)°), O2–H2A⋯O5 i (dO2⋯O5 = 2.815(3) Å, 168.4°), and O3–H3B⋯O7 i (dO3⋯O7 = 2.916(3) Å, 148(4)°) hydrogen bond and electrostatic attraction. The title compound through O3–H3A⋯O7 ii (dO3⋯O7 = 2.741(3) Å, 177(3)°), O3–H3B⋯O6 ii (dO3⋯O6 = 2.980(3) Å, 120(3)°), (symmetry code: (ii) x − 1, y, z) and O7–H7E⋯O2 iii (dO7⋯O2 = 2.800(3) Å, 153(3)°), (symmetry code: (iii) x + 1, y, z) hydrogen bond forming a one-dimensional (1D) chain along the a-axis.

Corresponding author: Jie Li, College of Chemistry and Chemical Engineering, Xinyang Normal University, Xinyang, Henan 464000, 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: The work was supported by National Natural Science Foundation of China (22163012), Nanhu Scholars Program for Young Scholars of Xinyang Normal University, Key Laboratory Project Foundation of Shaanxi Provincial Education Department in China (20JS158), Joint Fund of the Yulin University and the Dalian National Laboratory for Clean Energy (YLU–DNL Fund 2021007).

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

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Received: 2024-10-06
Accepted: 2024-11-13
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.

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  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-2024-0394
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Articles in the same Issue

  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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