Home The crystal structure of fac-tricarbonyl(2-pyridin-2-yl-quinoline-κ2 N,N′)-(pyrazole-κN)rhenium(I)nitrate, C20H14N4O3ReNO3
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The crystal structure of fac-tricarbonyl(2-pyridin-2-yl-quinoline-κ2 N,N′)-(pyrazole-κN)rhenium(I)nitrate, C20H14N4O3ReNO3

  • Sibusiso A. Sithole ORCID logo EMAIL logo , Federick P. Malan ORCID logo , David R. Katerere and Amanda-Lee E. Manicum ORCID logo
Published/Copyright: May 9, 2023
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 238 Issue 4

Abstract

C 20 H 14 N 4 O 3 Re N O 3 , monoclinic, P 2 1 /c (no. 14), a = 12.9572 (2), b = 9.1568 (2), c = 17.3658 (3) Å, β =  97.267 ( 2 ) ° , V = 2043.84 (7)  Å 3 , Z = 4, R g t (F) = 0.0231, w R r e f ( F 2 ) = 0.0514, T = 154 K

CCDC no.: 2259024

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: Yellow blade
Size: 0.30 × 0.19 × 0.08 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 6.00 mm−1
Diffractometer, scan mode: XtaLAB Synergy R, ω
θ max, completeness: 31.0°, >99 %
N(hkl)measured , N(hkl)unique, R int: 33,676, 5471, 0.057
Criterion for I obs, N(hkl)gt: I obs > 2σ(I obs), 4763
N(param)refined: 289
Programs: CrysAlis Pro [1], Olex2 [2], WinGX [3], Shelx [4, 5]
Table 2:

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

Atom x y z U iso*/U eq
C1 0.7644 (2) −0.0159 (3) 0.39006 (16) 0.0209 (5)
C2 0.5794 (2) 0.0668 (3) 0.33831 (16) 0.0204 (5)
C3 0.6361 (2) 0.0637 (3) 0.49450 (16) 0.0194 (5)
C4 0.52059 (19) 0.4247 (3) 0.39775 (15) 0.0178 (5)
C5 0.4399 (2) 0.3257 (3) 0.37236 (18) 0.0239 (6)
H5 0.452647 0.223606 0.376026 0.029*
C6 0.3432 (2) 0.3754 (3) 0.34245 (18) 0.0279 (6)
H6 0.289954 0.307100 0.325583 0.034*
C7 0.3217 (2) 0.5257 (3) 0.33633 (17) 0.0294 (6)
H7 0.255203 0.558552 0.313691 0.035*
C8 0.3966 (2) 0.6238 (3) 0.36300 (17) 0.0269 (6)
H8 0.381192 0.725178 0.360106 0.032*
C9 0.4972 (2) 0.5774 (3) 0.39498 (15) 0.0216 (6)
C10 0.5752 (2) 0.6753 (3) 0.42536 (18) 0.0261 (6)
H10 0.562215 0.777406 0.422933 0.031*
C11 0.6695 (2) 0.6248 (3) 0.45833 (17) 0.0239 (6)
H11 0.721321 0.690662 0.480938 0.029*
C12 0.68892 (19) 0.4729 (3) 0.45837 (15) 0.0171 (5)
C13 0.78958 (19) 0.4155 (3) 0.49553 (15) 0.0174 (5)
C14 0.8607 (2) 0.4984 (3) 0.54343 (17) 0.0258 (6)
H14 0.848679 0.599565 0.550604 0.031*
C15 0.9493 (2) 0.4324 (3) 0.58066 (18) 0.0290 (6)
H15 0.998261 0.487701 0.614011 0.035*
C16 0.9660 (2) 0.2858 (3) 0.56911 (17) 0.0268 (6)
H16 1.026870 0.239267 0.593828 0.032*
C17 0.8924 (2) 0.2074 (3) 0.52073 (16) 0.0218 (5)
H17 0.903429 0.106039 0.513297 0.026*
C18 0.7106 (2) 0.3830 (3) 0.26962 (16) 0.0238 (6)
H18 0.641023 0.416735 0.267870 0.029*
C19 0.7818 (2) 0.4342 (3) 0.22258 (17) 0.0298 (7)
H19 0.770989 0.507325 0.183606 0.036*
C20 0.8712 (2) 0.3563 (3) 0.24450 (18) 0.0271 (6)
H20 0.934878 0.365331 0.223178 0.033*
N1 0.61884 (16) 0.3757 (2) 0.42703 (12) 0.0158 (4)
N2 0.80612 (16) 0.2701 (2) 0.48409 (12) 0.0170 (4)
N3 0.75349 (16) 0.2801 (2) 0.31747 (12) 0.0169 (4)
N4 0.85224 (17) 0.2651 (2) 0.30150 (13) 0.0208 (5)
H4 0.897967 0.203845 0.325261 0.025*
N5 1.07929 (19) 0.1526 (2) 0.38341 (15) 0.0231 (5)
O1 0.80534 (16) −0.1221 (2) 0.37628 (13) 0.0307 (5)
O2 0.51666 (16) 0.0040 (2) 0.29833 (12) 0.0333 (5)
O3 0.60773 (15) 0.0082 (2) 0.54741 (12) 0.0281 (4)
O4 0.99778 (15) 0.0773 (2) 0.38182 (13) 0.0321 (5)
O5 1.15321 (18) 0.1328 (2) 0.43534 (15) 0.0363 (5)
O6 1.08544 (16) 0.2463 (2) 0.33183 (13) 0.0327 (5)
Re1 0.68730 (2) 0.15786 (2) 0.40810 (2) 0.01422 (4)

1 Source of materials

fac-[Re(N,N′) ( C O ) 3 (pyrazole)] (N,N′ = 2-pyridin-2-yl-quinoline) was prepared according to previously reported procedures, using the [2 + 1] mixed ligand approach [15, 16]. fac-[Re(N,N′) ( C O ) 3 (Cl)] (40 mg, 0.078 mmol) was dissolved in methanol (3 mL), and pyrazole (5.50 mg, 0.081 mmol) dissolved in (2 mL) methanol was added. The solution was then refluxed for 24 h at 60 °C and a yellow solution was formed. The solvent was evaporated and a yellow solid formed, which was recrystallized in dichloromethane. (Yield = 32.20 mg, 70.77 %), IR (FTIR  c m − 1 ): v c o  = 2016.3, 1881.

2 Experimental details

All hydrogen atoms were positioned geometrically and refined using riding models, with fixed C– H Aromatic  = 0.95 Å. The H atoms isotropic displacement parameters were fixed; U iso (H) = 1.2 U eq (C), allowing them to ride on the parent atom. The graphics were obtained using the MERCURY program with 50 % probability ellipsoids. All the H-atoms on the title structure were omitted for clarity.

3 Comment

This work forms part of ongoing research that attempts to design Re(I) tricarbonyl complexes for medicinal purposes [6], [7], [8]. Recently researchers have embarked on designing various Re(I) complexes aimed at treating diseases like Chagas disease [9], Malaria [10], and lung and breast cancer [11, 12], just to name a few. These Re(I) complexes were found to be active against all these diseases, therefore research must continue using this metal core kinetic behavior as well as medical applications.

In this study, the crystal structure of the presented complex consists of three facial tricarbonyl ligands, with 2-pyridin-2-yl-quinoline bidentate ligand in the equatorial plane which is trans to two of the carbonyl ligands, and an axial position N-coordinated pyrazole monodentate ligand. The complex was synthesized by utilizing the [2 + 1] mixed ligand approach from the fac- [ R e ( H 2 O ) 3 ( C O ) 3 ] + moiety. The complex is neutralized by a nitrate [NO3 −] counter-ion after the substitution of two labile water molecules in the equatorial plane. The model of the crystal structure was found to possess an octahedral distortion, as seen in the angles 171.88 ( 9 ) ° for C1–Re1–N1 and 177.24 ( 9 ) ° for C2–Re1–N2, which diverge significantly from 180 ° . The bite angle of 75.48 ( 8 ) ° from the title structure correlates well with those observed in the literature that reported similar structures [13, 14]. The bond distances between rhenium and the nitrogen atoms directly attached to the rhenium sphere range between 2.157(2) Å and 2.224(2) Å whereas the bond distances between the rhenium and the carbonyl carbon atoms range between 1.920(3) Å and 1.925(3) Å. The title complexes are arranged in a head-to-head manner and are stabilized by couple of intra- and intermolecular hydrogen bonds.

Corresponding author: Sibusiso A. Sithole, Department of Chemistry, Tshwane University of Technology, Pretoria 0001, South Africa, E-mail:

Funding source: National Research Foundation

Award Identifier / Grant number: 129468

Funding source: Tshwane University of Technology

Funding source: University of Pretoria

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

  2. Research funding: National Research Foundation of South Africa (Grant No. 129468), Tshwane University of Technology, and the University of Pretoria.

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

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Received: 2023-03-30
Accepted: 2023-04-26
Published Online: 2023-05-09
Published in Print: 2023-08-28

© 2023 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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  64. Crystal structure of 2-(thiazol-2-yl)hexahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione, C11H10N2O3S
  65. Crystal structure of N-(diaminomethylene)-1-(dimethylamino)-1-iminiomethanaminium dichloride, C4H13Cl2N5
  66. Crystal structure of poly[(μ3-3, 5-dichloro-2-hydroxy-benzoato-κ4 Cl,O:O′:O″) silver(I)], C7H3AgCl2O3
  67. The crystal structure of tetrakis(1-isopropylimidazole-κ1 N)-[μ2- imidazole-4,5-dicarboxylato-κ4 O,N,O′,N′)]- trioxido-divanadium, C29H41N10O7V2
  68. Crystal structure of catena-[(μ3-bromido)-(1H-1,2,4-triazol-1-yl)benzoato-κ1 N)copper(I)], C9H7BrCuN3O2
  69. The crystal structure of (E)-4-fluoro-N′-(1-(2-hydroxyphenyl)propylidene)benzohydrazide, C16H15FN2O2
https://doi.org/10.1515/ncrs-2023-0152
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of a polymorph of potassium picrate, C6H2KN3O7
  4. The crystal structure of (1E,2E)-1,2-bis(quinolin-2-ylmethylene)hydrazine, C20H14N4
  5. 5-Amino-2-chloro-4-fluoro-N-(N-isopropyl-N-methylsulfamoyl) benzamide, C11H15O3ClFN3S
  6. Crystal structure of trans-N 1,N 8-bis(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane, C22H42N6
  7. The crystal structure of [N-{[2-(oxy)-4-methoxyphenyl](phenyl)methylidene}alaninato]-diphenyl-silicon(IV) – chloroform (1/1), C29H25NO4Si·CHCl3
  8. Crystal structure of tetracarbonyl-{μ-[N-(diphenylphosphanyl)-N,P,P-triphenylphosphinous amide]}-bis[μ-(phenylmethanethiolato)]diiron (Fe–Fe), C48H39Fe2NO4P2S2
  9. Crystal structure of baryte from Mine du Pradet (France)
  10. The crystal structure of [(2,2′-bipyridine-6-carboxylato-κ3 N,N,O)-(6-phenylpyridine-2-carboxylate-κ2 N,O)copper(II)] monohydrate, C23H17N3O5Cu
  11. Crystal structure of bis(μ-benzeneselenolato)-(μ-[N-benzyl-N-(diphenylphosphanyl)-P,P-diphenylphosphinous amide])-tetracarbonyl diiron (Fe–Fe), C47H37Fe2NO4P2Se2
  12. The crystal structure of diaqua-methanol-κ1 O- (3-thiophenecarboxylato-κO)-(2,2′-dipyridyl-κ2 N,N′)manganese(II) 3-thiophenecarboxylate, C21H22N2O7S2Mn
  13. Crystal structure of catena-poly[tetrakis(butyl)-μ2-2-((oxido(phenyl)methylene)hydrazineylidene)propanoato-κ4 O:O,O′,N-μ2-2-((oxido(phenyl)methylene)hydrazineylidene)propanoato-κ4 O,N,O′:N′-ditin(IV)], C34H50N6O6Sn2
  14. Crystal structure of 4-chloro-N′-[(1E)-(2-nitrophenyl)methylidene]benzohydrazide, C14H10ClN3O3
  15. The crystal structure of 3-(1′-deoxy-3′,5′-O-dibenzy-β-d-ribosyl)adenine dichloromethane solvate, C49H52Cl2N10O6
  16. The crystal structure of (Z)-4-amino-N′-(1-(o-tolyl)ethylidene)benzohydrazide, C16H17N3O
  17. The co-crystal structure of etoricoxib–phthalic acid (1/1), C18H15ClN2O2S·C8H6O4
  18. Crystal structure of (glycinto-κ 2 O,N ′)-[5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ 4 N,N ′,N ″,N ‴]nickel(II) perchlorate monohydrate C18H42ClN5NiO7
  19. The crystal structure of catena-poly[bis(1-ethylimidazole-k1 N)-(μ 2-benzene-1-carboxyl-3,5-dicarboxylato-κ 2 O, O′)zinc(II)], C19H20N4O6Zn
  20. Crystal structure of 3-(thiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid, C11H12N2O4S
  21. Rietveld structure analysis of keatite, a rare, metastable SiO2 polymorph
  22. Crystal structure of catena-poly[(μ2-isophthalato-k3 O,O′:O″)(4-(4-pyridyl)-2,5-dipyrazylpyridine-k3 N,N′,N″)cobalt(II)] trihydrate C26H22N6O7Co1
  23. Crystal structure of 3,5–di-O-benzoyl-1,2-O-isopropylidene-α–D-ribose, C22H22O7
  24. The crystal structure of fac-tricarbonyl(6-bromo-2,2-bipyridine-κ2 N,N)-(nitrato-κO)rhenium(I), C13H7BrN3O6Re
  25. The crystal structure of (E)-N′-(4-hydroxy-3-methoxybenzylidene)-2-naphthohydrazide monohydrate, C19H18N2O4
  26. The crystal structure of 5,5′-diselanediyl-bis(2-hydroxybenzaldehyde), C14H10O4Se2
  27. The crystal structure of catena-poly[diaqua-m2-dicyanido-κ2 C:N-dicyanido-κ1 C-bis(4-(pyridin-4-yl)benzaldehyde-κ1N)iron(II)-platinum(II), C28H22N6O4PtFe
  28. Redetermination of the crystal structure of 5,14-dihydro-6,17-dimethyl-8,15-diphenyldibenzo(b,i)(1,4,8,11)tetra-azacyclotetradecine, C32H28N4
  29. Crystal structure of poly[(μ3-2-(3,5-dicarboxyphenyl) benzimidazole-6-carboxylato-κ4O:O:O′:O″)lead(II)] monohydrate, C16H10N2O7Pb
  30. The crystal structure of fac-tricarbonyl(2-pyridin-2-yl-quinoline-κ2 N,N′)-(pyrazole-κN)rhenium(I)nitrate, C20H14N4O3ReNO3
  31. Crystal structure of dibromo-dicarbonyl-bis(tricyclohexylphosphine)-osmium(II) dichloromethane solvate, C38H66Br2O2OsP2
  32. Crystal structure of poly[bis(μ 2-2,6-bis(1-imidazoly)pyridine-κ 2 N:N′)copper(II)] diperchlorate dihydrate, C22H22Cl2CuN10O10
  33. The crystal structure of fac-tricarbonyl(N-benzoyl-N,N-cyclohexylmethylcarbamimidothioato-κ2 S,O)-(pyridine-κN)rhenium(I), C23H24N3O4ReS
  34. Crystal structure of (E)-7-fluoro-2-(4-fluorobenzylidene)-3,4-dihydronaphthalen-1(2H)-one, C17H12F2O
  35. Synthesis and crystal structure of 1-((3R,10S,13S, 17S)-3-((2-methoxyphenyl)amino)-10,13-dimethylhexadecahydro-1H-cyclopenta[α]phenanthren-17-yl)ethan-1-one, C28H41NO2
  36. The crystal structure of fac-tricarbonyl((pyridin-2-yl)methanamino-κ2 N,N′)-((pyridin-2-yl)methanamino-κN)rhenium(I) nitrate, C15H16O3N4Re
  37. The crystal structure of (1-(pyridin-2-yl)-N-(pyridin-2-ylmethyl)-N-((1-(4-vinylbenzyl)-1H-benzo[d]imidazol-2-yl)methyl)methanamine-κ 4 N,N′,N″,N‴)tris(nitrato-kO,O′)-erbium(III), C29H27ErN8O9
  38. Crystal structure of tetracene-5,12-dione, C18H10O2
  39. Crystal structure of (3R,3aS,6R,6aR)-6-hexyl-3-methyltetrahydrofuro[3,4-b]furan-2,4-dione, C13H20O4
  40. The crystal structure of N′1,N′3-bis((E)-thiophen-2-ylmethylene)isophthalohydrazide monohydrate, C18H16N4O3S2
  41. Crystal structure of methyl ((4-aminobenzyl)sulfonyl)-L-prolinate, C13H18N2O4S
  42. Crystal structure of (E)-3-(3-methoxybenzylidene)benzofuran-2(3H)-one, C16H12O3
  43. Synthesis and crystal structure (E)-1-(4-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one, C11H12BrNO2
  44. Synthesis and crystal structure of (S,E)-4-hydroxy-3-(2-((4aR,6aS,7R,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylenedecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl)ethylidene)dihydrofuran-2(3H)-one, C23H34O5
  45. The crystal structure of N,N′-(1,2-phenylene)bis (2-((2-oxopropyl)selanyl)benzamide), C26H24N2O4Se2
  46. The crystal structure of 1-ethyl-2-nitro-imidazole oxide, C5H7N3O3
  47. The crystal structure of 2-(2-fluorophenyl)naphtho[2,1-d]thiazole, C17H10FNS
  48. Crystal structure of (E)-2,4-di-tert-butyl-6-(((2-fluorophenyl)imino) methyl)phenol, C21H26FNO
  49. Synthesis and crystal structure of 3-methyl-2-(methylthio)-4H-chromen-4-one, C12H12O2S
  50. Crystal structure of dithieno[2,3-d:2′,3′-d′]benzo[1,2-b:4,5-b′]dithiophene-5,10-dione, C14H4O2S4
  51. The crystal structure of dimethyl 2,2ʹ-((adamantane-1,3-diylbis(4,1-phenylene)) bis(oxy))diacetate, C28H32O6
  52. The crystal structure of N-(6-chloro-2-methyl-2H-indazol-5-yl)acetamide, C10H10ClN3O
  53. Crystal structure of triaqua-(5-bromoisophthalato-κ1 O)-(2,2′-bipyridine-κ2 N:N′)nickel(II) hydrate, C18H19BrN2NiO8
  54. The crystal structure of 2-amino-4-carboxypyridin-1-ium perchlorate, C6H7ClN2O6
  55. The crystal structure of catena-poly[5-aminonicotinic acid-k1 N-m2-bromido-copper(I)], Cu(C6N2H6O2)Br
  56. The crystal structure of 2,2-bis(3-methoxyphenyl)-1-tosyl-1,2-dihydro- 2λ4,3λ4  -[1,3,2]diazaborolo[4,5,1-ij]quinoline - dichloromethane (1/1)
  57. The crystal structure of catena-poly[bis(6-phenylpyridine-2-carboxylato-κ2 N,O)-(μ2-4,4′-bipyridne-κ2 N:N)cadmium(II)], C34H24N4O4Cd
  58. The crystal structure of 5,7-dinitropyrazolo[5,1-b]quinazolin-9(4H)-one, C10H5N5O5
  59. Crystal structure of rac-1,8-bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane, C22H46N6O2
  60. The crystal structure of (E)-N ′-(2-bromobenzylidene)-2-naphthohydrazide, C36H26Br2N4O2
  61. The crystal structure of 5-nitronaphthoquinone, C10H5NO4
  62. The crystal structure of (S, R p )-4–benzhydrylideneamino-12-(4-tert-butyl oxazolin-2-yl)[2.2]paracyclophane, C36H36N2O
  63. Synthesis and crystal structure of 2-(2-oxo-2-(o-tolyl)ethyl)-4H-chromen-4-one, C18H14O3
  64. Crystal structure of 2-(thiazol-2-yl)hexahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione, C11H10N2O3S
  65. Crystal structure of N-(diaminomethylene)-1-(dimethylamino)-1-iminiomethanaminium dichloride, C4H13Cl2N5
  66. Crystal structure of poly[(μ3-3, 5-dichloro-2-hydroxy-benzoato-κ4 Cl,O:O′:O″) silver(I)], C7H3AgCl2O3
  67. The crystal structure of tetrakis(1-isopropylimidazole-κ1 N)-[μ2- imidazole-4,5-dicarboxylato-κ4 O,N,O′,N′)]- trioxido-divanadium, C29H41N10O7V2
  68. Crystal structure of catena-[(μ3-bromido)-(1H-1,2,4-triazol-1-yl)benzoato-κ1 N)copper(I)], C9H7BrCuN3O2
  69. The crystal structure of (E)-4-fluoro-N′-(1-(2-hydroxyphenyl)propylidene)benzohydrazide, C16H15FN2O2
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