Startseite The crystal structure of di(thiocyanato-κ1N)-bis(methanol)-di(1,3-bis((pyridin-4-ylthio)methyl)benzene)-iron(II), C40H40FeN6O2S6
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The crystal structure of di(thiocyanato-κ1N)-bis(methanol)-di(1,3-bis((pyridin-4-ylthio)methyl)benzene)-iron(II), C40H40FeN6O2S6

  • Qi Liu und Haitian Yu EMAIL logo
Veröffentlicht/Copyright: 1. Mai 2025

Abstract

C40H40FeN6O2S6, monoclinic, P21/n (no. 14), a = 9.0820(3) Å, b = 17.1717(6) Å, c = 13.0782(5) Å, β = 99.022(4)°, V = 2014.36 Å3, Z = 2, R gt (F) = 0.0348, wR ref(F 2) = 0.0844, T = 293 K.

CCDC no.: 2442646

The molecular structure is shown in the Figure and Table 1 contains crystallographic data.

1 Source of materials

The ligand 1,3-bis((pyridin-4-ylthio)methyl)benzene (L1) was prepared by following the reported literature method. 1 A solution of ligand L1 (6.28 mg, 0.2 mmol) in methanol (5 mL) was added dropwise under stirring to a methanolic solution (10 mL) containing FeCl2 (12.7 mg, 0.10 mmol) and KSCN (19.4 mg, 0.2 mmol). The formed solution was stirred for 1–2 min followed by filtering and the filterate was allowed to slowly evaporate in air at room temperature. Block brown crystals appeared after about one week, which were collected and air-dried. Yield: 46.9 mg (53.1 %).

Table 1:

Data collection and handling.

Crystal: Brown block
Size: 0.15 × 0.11 × 0.09 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 0.73 mm−1
Diffractometer, scan mode: Bruker APEX II, φ and ω scans
θ max, completeness: 25.0°, 100 %
N(hkl)measured, N(hkl)unique, R int: 6580, 3532, 0.022
Criterion for I obs, N(hkl)gt: I obs > 2σ(I obs), 2,976
N(param)refined: 251
Programs: Bruker, 2 SHELX 3 , 4

2 Experimental details

Coordinates of hydrogen atoms bonded to the C atoms were refined with constraints or restraints. Their U iso values were set to 1.2 U eq or 1.5 U eq of the parent atoms. For the H atom of the coordinated methanol molecule, it was refined isotropically with fixed U values, and the DFIX command was used to rationalize the bond parameter.

3 Comment

In recent years, due to the various important potential applications in magnetic devices, spin crossover (SCO) complexes 5 , 6 with distinctive characteristic of the controlled switching between high spin state (HS) and low spin state (LS), have always been an important research topic in molecule magnetism field. As has been displayed in many previous reports, iron(II) ions with d6 electron configurations could switch between paramagnetic HS and dimagnetic LS through external stimuli such as temperature, pressure, light, electricity, or light radiation. 7 , 8 , 9 , 10 Here, we report the structure of a new Fe(II) complex based on a semi-rigid V-shaped bidentate ligand 1,3-bis((pyridin-4-ylthio)methyl)benzene (L1).

As presented in the figure, the title neutral Fe(II) complex [Fe(L1)2(CH3OH)2(NCS)2] crystallizes in the monoclinic space group P21/n. The Fe(II) ion in title complex is involved in a hexa-coordinated octahedron surrounding, in which the six coordinate sites with mutual trans positions were occupied by two N atoms of 1,3-bis((pyridin-4-ylthio)methyl)benzene acting as terminal monodentate ligand, the O atoms of the two methanol molecules and the two N atoms of the thiocyanato ions, respectively. The Fe–N L 1, Fe–NNCS and Fe–Omethanol bond lengths are 2.1886(19), 2.130(2) and 2.1348(16) Å, respectively, showing the slightly distorted octahedral coordination sphere of the central Fe(II) ion and implying the high spin state nature of the Fe(II) ion in this complex. The Fe–NC bond angle is 171.1(2)°, indicating the almost linear configuration of these three atoms. Under the help of the intermolecular O–H⃛N hydrogen bond interactions between the O atom of the methanol molecule and the uncoordinated N atom of the ligand L1, the title complex could be further linked into two-dimensional supramolecular network structure.


Corresponding author: Haitian Yu, Department of Ecology and Environmental Protection, Linyi Vocational University of Science and Technology, Linyi, 276025, P. R. China, E-mail:

Funding source: Linyi Vocational University of Science and Technology

  1. Research funding: This work was supported by the university-level research project funding from Linyi Vocational University of Science and Technology.

References

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Received: 2025-01-23
Accepted: 2025-04-10
Published Online: 2025-05-01
Published in Print: 2025-08-26

© 2025 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. Hydrothermal synthesis, crystal structure of [K3:N1:N2:N4-3-(pyridin-2-yl)-1,2,4-triazole] binuclear Ni(II) complex[Ni2(C7H5N4)2(C7H4ClO2)2]
  4. The crystal structure of di(thiocyanato-κ1N)-bis(methanol)-di(1,3-bis((pyridin-4-ylthio)methyl)benzene)-iron(II), C40H40FeN6O2S6
  5. Crystal structure of poly[(μ 3-3,3″,5,5″-tetrafluoro-(1,1′:4′,1″-terphenyl)-4,4″-dicarboxylate-κ 3 O,O:O″)-(μ 4-3,3″,5,5″-tetrafluoro-(1,1′:4′,1″-terphenyl)-4,4″-dicarboxylate-κ 4 O,O,O,O‴)-dicadmium(II)]dimethylformamide solvate, C47H30Cd2F8N3O12
  6. The crystal structure of a 3d-4f complex based on 2-(benzo[d]thiazol-2-yl)-6-methoxyphenol C31H27N4O13S2CoEr
  7. Crystal structure of poly[(μ 2-1,4-bis(imidazol-1-yl)benzene-k 2 N:N′)(μ 4-biphenyl-3,3′,5,5′-tetracarboxylic-k 4 O,O,O,O)dizinc(II)] dihydrate, C40H28Zn2N8O9
  8. The crystal structure of 4-(bis(2-chloroethyl)amino)-2-hydroxybenzaldehyde, C11H13Cl2NO2
  9. Synthesis and crystal structure of-(10S,13S,16R,Z) −17-ethylidene-16-hydroxy-10,13-dimethylhexadecahydro-3 H-cyclopenta[α]phenanthren-3-one, C21H32O2
  10. The crystal structure of catena-((μ 2-4,4′-bipyridine-κ 2 N:N′)-bis(4-fluorobenzoato-κ1O)-copper(II)), C24H16F2N2O4Cu
  11. Crystal structure of catena-poly[(ethylenediamine-κ2 N,N′)-μ-tetraoxomolybdato(VI) zinc(II)], C2H8MoN2O4Zn
  12. The crystal structure of 4-chloro-1H-pyrazole-3-carboxylic acid, C4H3ClN2O2
  13. The crystal structure of bepotastine besilate, C27H31ClN2O6S
  14. The crystal structure of (η 6-p-cymene)benzyldiphenylphosphine-diiodido-ruthenium(II) dichloromethane solvate
  15. The crystal structure of poly[(μ 2-1-(1-imidazolyl)-4- (imidazol-1′-yl-methyl)benzene κ 2 N:N′)-(μ 2-3-nitrobenzene -1,2-dicarboxylato-k4,O,O′:O′′,O′′′]zinc(II)-κ 2, C21H15N5O6Zn
  16. The crystal structure of (2R,4S)-5-([1,1′-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methyl pentanoic acid, C23H29NO4
  17. The crystal strucure of [2,2′-{1,2-phenylenebis [(azanylylidene)methanylylidene]}bis(4-fluorophenolato)-κ4 N,N′,O,O′] nickel(II) N, N-dimethylformamide solvate, C23H19F2N3NiO3
  18. The structure of (E)-6-(cyclopropylmethyl)-11-(2,2-difluoropropylidene)-2-methyl-6, 11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide, C21H21F2NO2S
  19. Crystal structure of catena-poly[(μ 2-(2-(1H-imidazol-1-ylmethyl)benzyl)-1H-imidazole κ2N:N′)- (μ 2-cyclohexane-1,2-dicarboxylato κ2O,O′)cobalt(II) monohydrate]
  20. The crystal structure of 3,5,7-trinitro-1,3,5,7-oxatriazocane
  21. Crystal structure of poly[(μ2-nitrato-κ3 O,O′:O′′)(μ2-1-[(2-propyl-1H-benzimidazole-1-yl)methyl]-1H-benzotriazole-k2 N:N′)silver(I)], C17H17AgN6O3
  22. The crystal structure of (5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-1,3,4-oxadiazol-3(2H)-yl)(3-methylphenyl)methanone, C18H14N2O4S
  23. The crystal structure of diaqua-bis[5-(4-methylphenyl)-1H-pyrazole-3-carboxylato-κ2N,O]-cobalt(II), C11H11Co0.5N2O3
  24. Crystal structure of 2-(6-methoxynaphthalen-2-yl)-N-(4-morpholinophenyl)propanamide, C24H26N2O3
  25. The crystal structure of sodium methylsulfonate
  26. Crystal structure of catena-poly[bis(isothiocyanate κ 1 N)-(μ 2-3,3ʹ-methylenebis(1-methyl-1,3-dihydro-2H-imidazole-2-thione)-κ 2 S:S′)-cobalt(II)], C11H12CoN6S4
  27. The crystal structure of {hexakis(1-methyl-1H-imidazole-κ 1N)nickel(II)} (μ 2-oxo)-hexaoxido-di-molybdenum(VI)─1-methyl-1H-imidazole (1/2), C32H48NiMo2N16O7
  28. 6-(Diphenylphosphoryl)-3,3′,6′-tris(10H-phenoxazin-10-yl)-[1,1′-biphenyl]-2,2′-dicarbonitrile, C62H38N5O4P
  29. The crystal structure of R-2′-amino-N-methyl-N-(1-phenylethyl)-[1,1′-biphenyl]-4-carboxamide, C22H22N2O
  30. The crystal structure of bis{tetrakis(n-butyl)(μ-hydroxy)(2,3,5,6-tetrafluorobenzoate) (μ 3 -oxo)ditin(IV)}
  31. Crystal structure of catena-poly[aqua-(μ 2(3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylato-κ 2 O:O′)-(3,6-bis(4′-pyridyl)-1,2,4,5-tetrazine-κ 1 N)zinc(II)], C22H16N6O5S2Zn
  32. The crystal structure of 3-bromo-5-cyano–N-(5-(cyanomethyl)quinolin-8-yl)pentanamide, C19H15BrN4O
  33. The crystal structure of bis(tetramethylammonium) (di-μ2-aqua)hexaaqua-dibarium(II)) decavanadate
  34. The crystal structure of catena-poly(bis(μ 2-chlorido)- (μ 2-4′-(pyridin-4-yl)-2,2′:6′,2″-terpyridine–N′, N″, N‴:N″″) -chlorido-dicopper(I,II)) monohydrate, C20H16N4OCl3Cu2
  35. Crystal structure of spiropachysine, C31H46N2O
  36. Crystal structure of poly[aqua-(μ 2-3-bromoisonicotinato-κ 2 N: O)-(μ 2-3-bromoisonicotinato-κ 3 N: O: O′)-(μ 3-3-bromoisonicotinato-κ 3 N: O: O′)-(μ 2-nitrite-κ 3 O: O′: O″)dicadmium(II) monohydrate], C19H12Br3Cd2N3O9
  37. The crystal structure of 2-acetylpyridine-ortho-fluoro-phenylhydrazone, C14H12FN3O
  38. The crystal structure of poly(triaqua-(m 2-2,2′-bipyridine-4,4′-dicarboxylato-K 2 O:O′)-bis(m 2-2-2′-bipyridine-4,4′-dicarboxylato-K 4 O,O′:O″:O‴)dierbium(III)) hydrate, C36H26Er2N6O16
  39. The crystal structure of 1,1′-(phenazine-5,10-diyl)bis(heptan-1-one), C26H34N2O2
  40. The crystal structure of (4-([2,2′:6′,2″-terpyridin]-4′-yl)phenyl)boronic acid, C21H16BN3O2
  41. Crystal structure of 6-hydroxy-5H-pyrrolo[3,4-b]pyrazine-5,7(6H)-dione, C6H3N3O3
  42. Crystal structure of N′-((1-hydroxycyclohexyl)(phenyl)methyl)-2-methoxybenzohydrazide ethanol solvate, C23H30N2O4
  43. Crystal structure of pyridinium tetrakis[1,1,1-trifluoro-2,4-pentadionato-K2 O,O′]lutetium(III) C20F12H16LuO8C5H6N
  44. Crystal structure of dichlorido–tetrakis{3-((1H-1,2,4-triazol-1-yl)methyl)-1-(4-chlorophenyl)-4,4-dimethylpentan-3-ol-k 1N}cobalt(II), C64H88O4N12Cl6Co
  45. The crystal structure of tetrakis(4-allyl-2-methoxyphenyl nicotinato-k 1 N)bis(thiocyanato-k 1 N)cobalt(II)
  46. The crystal structure of methyl 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C20H21Cl2NO3
  47. The crystal structure of (E)–N-(4-chlorobenzylidene)(4-chlorophenyl)methanamine, C14H11Cl2N
  48. Crystal structure of (E)-4-(4-ethylbenzylidene)-6,8-dimethoxy-3,4-dihydrobenzo[b]oxepin-5(2H)-one, C21H22O4
  49. Crystal structure of 4-bromo-3-nitro-1H-pyrazole-5-carboxylic acid dimethyl sulfoxide monosolvate, C4H2N3O4⋅C2H6OS
  50. Crystal structure of-(1S,4aR,5S)-5,6,7-trihydroxy-8-isopropyl-1-methyl-1,2,3,4,5,10,11,11a-octahydro-4a,1-(epoxymethano)dibenzo[a,d][7]annulen-13-one C20H26O5
  51. Crystal structure of 7,9-dimethoxy-2-methyl-4-propylbenzo[f]isoquinolin-5-yl 4-bromobenzoate, C26H24BrNO4
  52. Crystal structure of bis(N,N,N-trimethylbutanaminium)tridecathiotrimolybdate(2−), (BuMe3N)2[Mo3S13]
  53. Crystal structure of N-(adamantan-1-yl)-4-methylpiperazine-1-carbothioamide, C16H27N3S
  54. Crystal structure of poly[(μ 2-2,2′-[1,4-phenylenebis(methylenesulfanediyl)]dibenzoato-κ 4 O,O′:O″,O‴)-(μ 2-1,1′-([1,1′-biphenyl]-4,4′-diyl)bis(1H-benzimidazole)-κ 2 N:N′)cadmium(II)]dimethylformamide solvate, C51H41N5O5S2Cd
  55. The crystal structure of 2-benzoyl-3′,4′,5′,6′-tetrahydrospiro[isoindoline-1,2′-pyran]-3-one, C19H17NO3
  56. The crystal structure of 1-(4-cyanobenzyl)-4-phenyl-1,4-dihydropyridine-3-carbonitrile, C20H15N3
  57. Crystal structure of (1,3-dioxolan-2-ylmethyl)triphenylphosphonium bromide, C22H22BrO2P
  58. Crystal structure of [(2,4-dichlorobenzyl)triphenylphosphonium] tetrachloridomanganese(II)
  59. The crystal structure of 2-(2-hydroxy-4-n-octyloxyphenyl)-4,6-bis(2,4-dimethylphenyl)-1,3,5-triazine, C33H39N3O2
  60. Crystal structure of catena-poly[aqua-(5-carboxypyridine-2-carboxylate-κ 2N,O)(2,5-pyridine-dicarboxylate-κ 4O,O′:N:O″)bismuth(III)], C14H9BiN2O9
  61. Crystal structure of (E)-1-fluoro-4-(2-(phenylsulfonyl)vinyl)benzene, C14H11FO2S
  62. Crystal structure of methyl 2-amino-3-chloro-4-methoxybenzoate, C9H10ClNO3
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