Home Physical Sciences 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
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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

  • Lesetja V. Ramoba ORCID logo EMAIL logo , Orbett T. Alexander ORCID logo , Frederick P. Malan ORCID logo and Amanda-Lee E. Manicum
Published/Copyright: June 19, 2024
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 239 Issue 4

Abstract

C18H23N7O6Re, triclinic, P 1 ‾ (no. 2), a = 10.527(2) Å, b = 10.849(2) Å, c = 11.215(2) Å, α = 72.798(2)°, β = 69.767(2)°, γ = 87.496(10)°, V = 1145.52(4) Å3, Z = 2, R gt(F) = 0.0273, wR ref(F 2) = 0.0727, T = 150(2) K.

CCDC no.: 2354778

The molecular 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: Colorless needles
Size: 0.29 × 0.25 × 0.19 mm
Wavelength: MoKα radiation (0.71073 Å)
μ: 5.35 mm−1
Diffractometer, scan mode: Rigaku XtaLAB Synergy R, ω
θ max, completeness: 26.4°, >99 %
N(hkl)measured, N(hkl)unique, R int: 37,457, 4680, 0.088
Criterion for I obs, N(hkl)gt: I obs > 2σ(I obs), 4447
N(param)refined: 295
Programs: Olex2 1 , Shelx 2 – 4
Table 2:

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

Atom x y z U iso */U eq
C1 0.9673 (4) 0.3612 (4) 0.1614 (4) 0.0252 (9)
C2 0.7182 (4) 0.3702 (4) 0.1489 (4) 0.0225 (8)
C3 0.8150 (4) 0.5433 (4) 0.2343 (4) 0.0217 (8)
C4 0.8166 (5) 0.4617 (4) 0.7352 (4) 0.0323 (10)
H4A 0.7824 0.5451 0.7001 0.048*
H4B 0.8934 0.4761 0.7609 0.048*
H4C 0.7442 0.4082 0.8132 0.048*
C5 0.8617 (4) 0.3944 (4) 0.6306 (4) 0.0221 (8)
C6 0.9584 (4) 0.3072 (4) 0.6053 (4) 0.0250 (8)
H6 1.0179 0.2753 0.6531 0.030*
C7 0.9525 (4) 0.2744 (3) 0.4960 (4) 0.0203 (8)
C8 1.0362 (4) 0.1833 (4) 0.4286 (5) 0.0287 (9)
H8A 0.9773 0.1281 0.4116 0.043*
H8B 1.0823 0.1293 0.4860 0.043*
H8C 1.1038 0.2327 0.3440 0.043*
C9 0.5849 (4) −0.1320 (4) 0.6416 (5) 0.0292 (9)
H9A 0.5662 −0.0854 0.7079 0.044*
H9B 0.6388 −0.2055 0.6637 0.044*
H9C 0.4991 −0.1634 0.6415 0.044*
C10 0.6619 (4) −0.0433 (3) 0.5073 (4) 0.0222 (8)
C11 0.7195 (4) −0.0636 (4) 0.3850 (5) 0.0266 (9)
H11 0.7191 −0.1433 0.3662 0.032*
C12 0.7787 (4) 0.0551 (4) 0.2938 (4) 0.0231 (8)
C13 0.8558 (5) 0.0840 (4) 0.1485 (4) 0.0341 (10)
H13A 0.8092 0.1473 0.0984 0.051*
H13B 0.8613 0.0044 0.1232 0.051*
H13C 0.9475 0.1194 0.1283 0.051*
C14 0.4166 (5) 0.3214 (4) 0.9614 (4) 0.0329 (10)
H14A 0.4558 0.4107 0.9216 0.049*
H14B 0.4050 0.2928 1.0562 0.049*
H14C 0.3282 0.3167 0.9514 0.049*
C15 0.5094 (4) 0.2358 (4) 0.8928 (4) 0.0232 (8)
C16 0.5990 (4) 0.1504 (4) 0.9317 (4) 0.0267 (8)
H16 0.6142 0.1292 1.0140 0.032*
C17 0.6627 (4) 0.1016 (3) 0.8251 (4) 0.0234 (8)
C18 0.7709 (5) 0.0078 (4) 0.8125 (5) 0.0369 (10)
H18A 0.7932 −0.0100 0.7271 0.055*
H18B 0.7386 −0.0728 0.8855 0.055*
H18C 0.8521 0.0447 0.8167 0.055*
N1 0.8568 (3) 0.3384 (3) 0.4551 (3) 0.0175 (6)
N2 0.8019 (3) 0.4128 (3) 0.5382 (3) 0.0185 (6)
N3 0.7573 (3) 0.1460 (3) 0.3575 (3) 0.0187 (7)
N4 0.6869 (3) 0.0833 (3) 0.4878 (3) 0.0191 (6)
H4 0.6609 0.1207 0.5514 0.023*
N5 0.4899 (3) 0.3950 (3) 0.4361 (3) 0.0186 (6)
N6 0.5211 (3) 0.2331 (3) 0.7704 (3) 0.0239 (7)
H6A 0.4730 0.2785 0.7243 0.029*
N7 0.6165 (3) 0.1515 (3) 0.7253 (3) 0.0258 (7)
O1 1.0756 (3) 0.3676 (3) 0.0838 (3) 0.0376 (8)
O2 0.6771 (3) 0.3765 (3) 0.0646 (3) 0.0315 (7)
O3 0.8321 (3) 0.6539 (3) 0.2005 (3) 0.0297 (7)
O4 0.5981 (3) 0.3394 (2) 0.4483 (3) 0.0171 (5)
O5 0.3912 (3) 0.3811 (2) 0.5409 (3) 0.0243 (6)
O6 0.4869 (3) 0.4573 (3) 0.3266 (3) 0.0288 (6)
Re1 0.79120 (2) 0.35760 (2) 0.28640 (2) 0.01497 (7)

1 Source of material

The title compound was crystallized from the intermediate fac-[ReI(CO)3(OCH3)3]NO3 in the presence of excess pyrazole ligand during the reaction indicated in the literature. 5 The title compound was crystallized from the methanol filtrate in high purity. IR (ATR, cm−1): ν (CO) 2020, 1892, 1879.

2 Experimental details

All hydrogen atoms were positioned geometrically using a riding model, with fixed C–H aromatic = 0.97 Å. The H atoms isotropic displacement parameters were fixed; U iso(H) = 1.2U eq(C) for aromatic, 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

The radionuclide 99mTc is the most significant radioisotope in radiopharmaceutics mainly for imaging purposes. 5 This isotope has first to be stabilized by chelator ligands with substituents containing dominant physico-chemical properties. However, ligands providing enough stability to this radionuclide core under physiological conditions are limited. 6 This simply signifies that, tuning the resulting complex properties by introducing various ligands is not favourable. 6 Therefore, our interest in rhenium chemistry is the ability of this metal ion to form stable octahedral complexes with various suitable chelator ligands. 7 , 8 Furthermore, this metal ion has two radioisotopes, 186Re and 188Re which exhibit favourable nuclear properties (beta emitters with emission energies of 1.01 and 2.12 MeV, respectively) since it is the analogue of technetium-99m. When used in conjunction, suitable isotopes of both rhenium and technetium can be use in theragnostic medicinal regime. 8 – 13

The ligand employed in this study is a neutral heterocyclic Schiff base pyrazole that can accommodate chelation with a metal ion. The ability of these type of pyrazole ligands to coordinate with one or both nitrogen atoms to form monometallic and bimetallic complexes respectively is what make these chelator ligands special.

The title complex presented herein consists of three facial carbonyl ligands, a nitrato and one pyrazole ligand coordinated in the equatorial plane, and another pyrazole occupying the axial position, together with a pyrazole guest molecule in the outer coordination sphere. The crystal structure exhibits an octahedral distortion for rheniumtricarbonyl-based complexes as indicated by the N1–Re1–N3 bond angle of 86.45(12)° and O4–Re1–N1 bond angle of 78.15(11)°. The rhenium bond distances for rhenium-carbonyl (Re–C) interactions are typical and within an average of 1.913(4) Å. 8 , 12 , 13 The bond distance between the rhenium (Re1) and the oxygen (O4) of the nitrato moiety is 2.170(3) Å which is in accordance with literature related structures. 14 , 15 This title compound is further stabilized by N–H…O, N–H…N, C–H…O, and C–H…N intra- and inter-molecular hydrogen contacts. All bond distances and angles of the presented complex correlate well with other structures already reported in the literature. 14 – 17

Corresponding author: Lesetja V. Ramoba, Department of Chemistry, Tshwane University of Technology, Pretoria, 0001, South Africa, E-mail:

  1. Author contribution: 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 and TTK2204193773), Tshwane University of Technology, University of the Western Cape and the University of Pretoria.

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

References

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Received: 2024-04-10
Accepted: 2024-05-12
Published Online: 2024-06-19
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.

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  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
https://doi.org/10.1515/ncrs-2024-0165
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Articles in the same Issue

  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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