Startseite Crystal structure of bis[benzyl(methyl)carbamodithioato-κ 2 S,S′]-di-n-butyltin(IV), C26H38N2S4Sn
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Crystal structure of bis[benzyl(methyl)carbamodithioato-κ 2 S,S′]-di-n-butyltin(IV), C26H38N2S4Sn

  • Nurul Amalina Abd Aziz , Normah Awang EMAIL logo , Kok Meng Chan , Nurul Farahana Kamaludin , Nur Najmi Mohamad Anuar , Nur Atiyah Nadhrah Jamaludin , Yee Seng Tan und Edward R. T. Tiekink ORCID logo
Veröffentlicht/Copyright: 24. Oktober 2022
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Zeitschrift für Kristallographie - New Crystal Structures
Aus der Zeitschrift Zeitschrift für Kristallographie - New Crystal Structures Band 238 Heft 1

Abstract

C26H38N2S4Sn, triclinic, P 1 ‾ (no. 2), a = 9.6272(1) Å, b = 12.1043(2) Å, c = 13.3584(2) Å, α = 82.296(1)°, β = 86.611(1)°, γ = 66.912(1)°, V = 1419.02(4) Å3, Z = 2, Rgt (F) = 0.0235, wR ref(F 2) = 0.0612, T = 100 K.

CCDC no.: 2213005

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: Colourless prism
Size 0.27 × 0.20 × 0.11 mm
Wavelength: Cu Kα radiation (1.54184 Å)
μ: 10.0 mm−1
Diffractometer, scan mode: XtaLAB Synergy, ω
θ max, completeness: 75.3°, >99%
N(hkl) measured, N(hkl) unique, R int: 37,119, 5854, 0.033
Criterion for I obs, N(hkl) gt: I obs > 2 σ(I obs), 5841
N(param)refined: 302
Programs: CrysAlis PRO [1], SHELX [2, 3], WinGX/ORTEP [4]
Table 2:

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

Atom x y z U iso*/U eq
Sn 0.68916 (2) 0.59595 (2) 0.77648 (2) 0.01437 (5)
S1 0.59304 (5) 0.48920 (4) 0.66375 (3) 0.01677 (9)
S2 0.44073 (5) 0.52679 (4) 0.86335 (3) 0.01913 (10)
S3 0.86956 (5) 0.58409 (4) 0.62689 (3) 0.01739 (9)
S4 0.89463 (5) 0.72904 (4) 0.78246 (3) 0.01732 (9)
N1 0.35489 (17) 0.43578 (14) 0.71937 (12) 0.0176 (3)
N2 1.04222 (17) 0.71252 (14) 0.60711 (12) 0.0174 (3)
C1 0.4512 (2) 0.48021 (16) 0.74830 (14) 0.0155 (3)
C2 0.3658 (2) 0.39303 (17) 0.62068 (15) 0.0178 (4)
H2A 0.401166 0.444241 0.570281 0.021*
H2B 0.263747 0.403351 0.600404 0.021*
C3 0.4714 (2) 0.26160 (16) 0.61822 (14) 0.0163 (3)
C4 0.5095 (2) 0.21761 (18) 0.52511 (15) 0.0204 (4)
H4 0.471697 0.270418 0.464893 0.024*
C5 0.6024 (2) 0.09730 (19) 0.51937 (16) 0.0237 (4)
H5 0.627313 0.068069 0.455432 0.028*
C6 0.6589 (2) 0.01945 (17) 0.60713 (17) 0.0222 (4)
H6 0.722506 −0.062925 0.603351 0.027*
C7 0.6220 (2) 0.06279 (17) 0.69997 (16) 0.0202 (4)
H7 0.660592 0.009995 0.760073 0.024*
C8 0.5286 (2) 0.18340 (17) 0.70565 (15) 0.0188 (4)
H8 0.503768 0.212478 0.769650 0.023*
C9 0.2402 (2) 0.4204 (2) 0.79051 (17) 0.0240 (4)
H9A 0.168833 0.499838 0.806301 0.036*
H9B 0.289176 0.371256 0.852715 0.036*
H9C 0.185873 0.379783 0.760100 0.036*
C10 0.9454 (2) 0.68047 (16) 0.66750 (14) 0.0153 (3)
C11 1.0894 (2) 0.67291 (17) 0.50641 (14) 0.0173 (4)
H11A 1.064418 0.602086 0.500620 0.021*
H11B 1.200276 0.646952 0.499647 0.021*
C12 1.0145 (2) 0.77102 (16) 0.42105 (14) 0.0163 (3)
C13 1.0988 (2) 0.82209 (17) 0.35781 (15) 0.0187 (4)
H13 1.203747 0.796966 0.369377 0.022*
C14 1.0309 (2) 0.90965 (18) 0.27774 (16) 0.0221 (4)
H14 1.089805 0.943868 0.234916 0.027*
C15 0.8780 (2) 0.94739 (18) 0.25992 (16) 0.0218 (4)
H15 0.831835 1.006994 0.204929 0.026*
C16 0.7923 (2) 0.89701 (19) 0.32351 (16) 0.0228 (4)
H16 0.687208 0.922744 0.312085 0.027*
C17 0.8602 (2) 0.80941 (18) 0.40342 (16) 0.0207 (4)
H17 0.801235 0.775361 0.446387 0.025*
C18 1.1072 (2) 0.7939 (2) 0.63789 (17) 0.0255 (4)
H18A 1.170961 0.811056 0.583192 0.038*
H18B 1.168311 0.755276 0.698550 0.038*
H18C 1.025694 0.869657 0.652497 0.038*
C19 0.8258 (2) 0.46745 (17) 0.89439 (14) 0.0185 (4)
H19A 0.924400 0.475071 0.895146 0.022*
H19B 0.775556 0.486449 0.960360 0.022*
C20 0.8524 (2) 0.33720 (18) 0.88100 (17) 0.0257 (4)
H20A 0.906075 0.317351 0.816164 0.031*
H20B 0.753651 0.330509 0.877484 0.031*
C21 0.9450 (2) 0.24495 (19) 0.96707 (18) 0.0280 (4)
H21A 0.897812 0.270530 1.032446 0.034*
H21B 0.941626 0.165350 0.961319 0.034*
C22 1.1088 (2) 0.2310 (2) 0.96693 (17) 0.0279 (4)
H22A 1.155895 0.207226 0.901930 0.042*
H22B 1.162781 0.168659 1.021480 0.042*
H22C 1.113416 0.308125 0.977275 0.042*
C23 0.5244 (2) 0.77921 (16) 0.75972 (14) 0.0165 (3)
H23A 0.555598 0.825554 0.702423 0.020*
H23B 0.426504 0.778322 0.742007 0.020*
C24 0.5010 (2) 0.84549 (16) 0.85242 (14) 0.0175 (4)
H24A 0.437428 0.931959 0.833227 0.021*
H24B 0.600282 0.840651 0.873559 0.021*
C25 0.4274 (2) 0.79717 (18) 0.94263 (15) 0.0217 (4)
H25A 0.335313 0.790351 0.919913 0.026*
H25B 0.497931 0.715202 0.969577 0.026*
C26 0.3854 (3) 0.8784 (2) 1.02614 (17) 0.0307 (5)
H26A 0.312985 0.958989 1.000376 0.046*
H26B 0.476366 0.884997 1.049182 0.046*
H26C 0.339849 0.843823 1.082769 0.046*

Source of material

N–Methylbenzylamine and di-n-butyltin(IV) chloride were purchased from Sigma–Aldrich, carbon disulphide and ammonium solution (25%) were supplied by Merck, and chloroform and ethanol (95%) by System Chemicals.

The title compound was prepared via an in situ method: N-methylbenzylamine (30 mM) was added to ethanol (50 mL) followed by stirring for 1 h under cold temperature (ca 277 K) conditions. The ammonia solution (about 2 mL) was added to the mixture followed by another 30 min stirring. Then, a chilled solution comprising carbon disulphide (30 mM) and ethanol (50 mL) was added drop wise with stirring for 90 min. After that, di-n-butyltin(IV) chloride (15 mM) which had been dissolved in ethanol (50 mL) was added drop wise to the yellow solution with further stirring for 2 h. The white precipitate that formed was filtered, then washed 3 times with cold ethanol to remove unwanted residues. The precipitate was dried in a vacuum desiccator. Yield 75%. Colourless crystals were obtained from the slow evaporation (3–4 days) of its chloroform/ethanol solution (1:2 v/v). Melting point (MPA120 EZ–Melt Automated Melting Point Apparatus): 365.6–368.8 K. A crystal harvested from the mother liquor was transferred directly to the liquid–N2 cold-stream for analysis by X-ray crystallography.

Experimental details

The C-bound H atoms were geometrically placed (C–H = 0.95–0.99 Å) and refined as riding with U iso(H) = 1.2–1.5 U eq(C).

Comment

Organotin dithiocarbamates are well-known to possess several useful properties such as being efficient molecular precursors for the deposition of tin sulphide thin films to biological activity [5], i.e. demonstrating potential as anti-cancer [6] and anti-bacterial agents [7]. It was in the context of biological investigations [8], that the title compound, (n–Bu)2Sn[S2CN(Me)CH2Ph]2, hereafter (I), was investigated crystallographically.

The molecular structure of (I) is shown in the figure (70% displacement ellipsoids). The tin atom in (I) is coordinated by two, asymmetrically bound dithiocarbamate ligands [Sn–S1 = 2.5334(4) and Sn–S3 = 2.5497(4)]. This asymmetry is reflected in the large values of Δ(Sn–S) = [Sn–Slong – Sn–Sshort] = 0.43 and 0.46 Å for the S1- and S3-dithiocarbamate ligands, respectively. The asymmetric mode of coordination exhibited by the dithiocarbamate ligands is seen experimentally in the systematic differences in the associated C–S bond lengths which are rather disparate [C1–S1, S2 = 1.7477(19) & 1.6910(19) Å and 1.7528(19) & 1.6944(19) Å]. The remaining positions in the immediate environment of the tin atom are occupied by the α-carbon atoms of the n-butyl substituents. If a C2S2 donor set is assumed, the range of angles subtended at the tin atom is broad, i.e. 80.289(14)°, for S1–Sn–S3, to 137.83(7)°, for C19–Sn–C23. The distortion from an ideal tetrahedral geometry is also reflected in the value of the geometric parameter τ 4 [9]. This is computed from the equation τ 4 = [360 − (α + β)/141], where α and β are the two widest angles subtended at the tin centre [9]. For an ideal tetrahedral geometry, τ 4 = 1.00 and for an ideal square-planar geometry, τ 4 = 0.00. In (I), τ 4 = 0.80, which is close to τ 4 = 0.85, calculated for a trigonal-pyramidal arrangement. A common description [5] for the molecular geometry observed for (I) is a skewed trapezoidal-bipyramidal geometry with the short trapezoidal edge defined by the more tightly bound S1 and S3 atoms, and the longer edge by the S2 and S4 atoms.

There are three closely related crystal structures to (I) in the literature, namely Ph2Sn[S2CN(Me)CH2C6H4F-4]2, and Me2Sn[S2CN(Me)CH2C6H4Y-4]2, for Y = F & Br [10]. All three molecular structures resemble that observed in (I). Further, it was noted in a recent overview of (n–Bu)2Sn[S2CN(R′)R″]2 molecules [11], that all molecular structures resemble, at least to a first approximation, that noted above for (I).

The most notable aggregate in the crystal is a centrosymmetric dimer within which S3 contacts are apparent [C11–H11a…S3 i : H11a…S3 i  = 2.86 Å, C11…S3 i  = 3.666(2) Å with angle at H11a = 139° for symmetry operation (i): 2 − x, 1 − y, 1 − z]. The dimeric aggregates form columns along the a-axis. Within columns are reinforcing benzyl–C–H…π(benzyl) contacts [C13–H13…Cg(C12–C16) i : H13…Cg(C12–C16) i  = 2.65 Å with angle at H13 = 148° and C16–H16…Cg(C12–C16) ii : H16…Cg(C12–C16) ii  = 2.91 Å with angle at H16 = 139° for (ii): 1 − x, 1 − y, 1 − z] implying the C12–C16 benzyl ring forms two such interactions, one to either side of the ring. There are no apparent directional interactions between columns, at least based on standard distance criteria [12].

An analysis of the calculated Hirshfeld surface was conducted [13, 14] in order to probe further the nature of the supramolecular association operating in the crystal of (I). Practically, all surface contacts involve H with by far the greatest contribution due to H…H contacts, i.e. 68.9%, but at separations greater than van der Waals distances. The next most prominent contributions to the Hirshfeld surface come from C…H/H…C [16.9%] and S…H/H…S [13.2%] contacts. The next contribution is 0.6% for N…H/H…N with the balance coming from N…N and S…S, each contributing 0.2%.

Corresponding author: Normah Awang, Center for Toxicology and Health Risk Studies, Faculty of Health Sciences, Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300 Kuala Lumpur, Malaysia, E-mail:

Funding source: The Fundamental Research Grants Scheme

Award Identifier / Grant number: (FRGS/1/2021/STG04/UKM/02/5)

Funding source: Crystallographic research at Sunway University is supported by Sunway University Sdn Bhd

Award Identifier / Grant number: (GRTIN–RRO-08–2022 and GRTIN–RRO-56–2022)

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

  2. Research funding: The Fundamental Research Grants Scheme (FRGS/1/2021/STG04/UKM/02/5) is gratefully acknowledged. Crystallographic research at Sunway University is supported by Sunway University Sdn Bhd (Grant Nos. GRTIN–RRO-08–2022 and GRTIN–RRO-56–2022).

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

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Received: 2022-09-26
Accepted: 2022-10-14
Published Online: 2022-10-24
Published in Print: 2023-01-27

© 2022 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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  7. Crystal structure of bis[benzyl(methyl)carbamodithioato-κ 2 S,S′]-di-n-butyltin(IV), C26H38N2S4Sn
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  43. The crystal structure of 3,3′-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate, C4H8N8OS2
  44. The crystal structure of trans-[bis(4-methylpyridine-κN)bis(quinoline-2-carboxylato- κ 2 N,O)cadmium(II)], C32H26CdN4O4
  45. The crystal structure of ethyl 2′-hydroxy-4′,6′-dimethoxy-3-(4-methoxynaphthalen-1-yl)-5-oxo-2,3,4,5-tetrahydro-[1,1′-biphenyl]-4-carboxylate, C28H28O7
https://doi.org/10.1515/ncrs-2022-0472
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Artikel in diesem Heft

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of undecacalcium decaarsenide, Ca11As10
  4. Crystal structure of catena-poly[diiodido-(μ2-1,5-dimethyl-2-phenyl-4-((pyridin-4- ylmethylene)amino)-1,2-dihydro-3H -pyrazol-3-one-κ2 N: O)zinc(II)], C17H16I2N4OZn
  5. The crystal structure of 5,10,15,20-tetrakis(4-(tert-butyl)phenyl)porphyrin-21,23-diido-κ4 N 4-naphthalocyanido-κ4 N 4-neodymium(IV) - chloroform (1/6) C114H90N12Cl18Nd
  6. The crystal structure of 1-(4-bromophenyl)-3-(2-chlorobenzyl)urea, C14H12BrClN2O
  7. Crystal structure of bis[benzyl(methyl)carbamodithioato-κ 2 S,S′]-di-n-butyltin(IV), C26H38N2S4Sn
  8. Crystal structure of (E)-3-(2-(4-(diethylamino)-2-hydroxystyryl)-3,3-dimethyl-3H-indol-1-ium-1-yl)propane-1-sulfonate – methanol (1/2), C25H32N2O4S⋅2CH3OH
  9. Synthesis and crystal structure of {(N′,N″-(((ethane-1,2-diylbis(oxy))bis(2,1-phenylene))-bis(methaneylylidene))bis(2-hydroxybenzohydrazonato)-κ6 N 2 O 4}copper(II), C30H24CuN4O6
  10. The crystal structure of ((E)-2,4-dibromo-6-(((5-(nitro)-2-oxidophenyl)imino)methyl)phenolato-κ 3 N,O,O′)tris(pyridine-κN)manganese(II), C28H21Br2MnN5O4
  11. Synthesis and crystal structure of 1-((3R,10S,13R,17S)-10,13-dimethyl-3-(p-tolylamino)hexadecahydro-1H-cyclopenta-[a]phenanthren-17-yl)ethan-1-one, C28H41NO
  12. The crystal structure of 3-nitrobenzene-1,2-dicarboxylic acid—pyrazine-2-carboxamide(1/1), C13H10N4O7
  13. Crystal structure of poly[tetrakis(μ3-2-aminonicotinato-κ3N,O,O′)-(μ2-oxalato-κ4 O,O′:O″,O′″)-(μ4-oxalato-κ6 N:N′:O,O′:O″,O′″)dicopper(I)-disamarium(III)], [SmCu(C6N2H5O2)2(C2O4)] n
  14. The crystal structure of 2,3,4-trihydroxybenzoic- acid—pyrazine-2-carboxamide—water (1/1/1), C12H13N3O7
  15. Crystal structure of N-ethyl-4-[3-(trifluoromethyl)-phenyl]piperazine-1-carbothioamide, C14H18F3N3S
  16. The crystal structure of 3-anilino-1,4-diphenyl-4H-1,2,4-triazol-1-ium iodide, C20H17N4I
  17. The crystal structure of (tris(2-benzimidazolylmethyl)amine)-benzoato-copper(II) perchlorate monohydrate, CuC31H28N7O7Cl
  18. Crystal structure of [2-hydroxy-3-methyl-benzoato-k1 O-triphenyltin(IV)], C26H22O3Sn
  19. Crystal structure of diaqua-bis(4-(hydroxymethyl)-benzoato-k1 O)zinc(II), C16H18O8Zn
  20. The crystal structure of dicarbonyl-(N-nitroso-N-oxido-phenylamine-κ 2 O,O)-rhodium(I), C8H5N2O4Rh
  21. The crystal structure of oxalic acid – 2-ethoxybenzamide (2/1), C20H24N2O8
  22. The crystal structure of ethyl 7-ethyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate, C10H15N5O2
  23. Crystal structure of poly[(N,N-dimethylacetamide-κO) (μ4-2-nitroisophthalato-κ 4 O:O′:O″:O′″)manganese(II)], C11H10N2O7Mn
  24. Crystal structure of 14-O-acetyldelcosine, C26H41NO8
  25. The crystal structure of poly[(1,10-phenanthroline-κ2 N,N′)-(μ 4-2-chlorobenzene-1,3-dicarboxylato-κ5 O:O′:O″:O‴) cadmium(II)] monohydrate, C20H13CdClN2O5
  26. Crystal structure of propane-1,3-diylbis(diphenylphosphine sulfide) ethanol solvate, C27H26P2S2
  27. Crystal structure of bis{[(4-diethylamino-2-hydroxy-benzylidene)-hydrazinocarbonylmethyl]-trimethylammonium} tetrabromozincate, C32H54N8O4ZnBr4
  28. Synthesis and crystal structure of dimethyl 2,2′-(2,5-bis(4-hydroxyphenyl)-2,5-dihydrofuran-3,4-diyl)dibenzoate, C34H30O7
  29. Synthesis and crystal structure of 2-(2-oxo-2-phenylethyl)-4H-chromen-4-one, C17H12O3
  30. The crystal structure of tetra(imidazole-κ1 N)zinc(II) μ2-oxido-hexaoxido-divanadium(VI) C12H16N8O6V2Zn
  31. Crystal structure of S-2-(1-(5-methylpyridin-2-ylamino)octyl)-3-hydroxynaphthalene-1,4-dione, C24H28N2O3
  32. Crystal structure of bis(μ2-5-chloro-2-oxido-N-(1-oxido-2-oxo-2-phenylethylidene)-benzohydrazonato-κ5 N,O,O′:N′,O′′)-oktakis(pyridine-κ1 N)trinickel(II) – methanol – pyridine (1/1/1) C76H65N13Cl2Ni3O9
  33. The crystal structure of methyl 3,5-diaminobenzoate, C8H10N2O2
  34. Crystal structure of 10-(9H-carbazol-9-yl)-5H-dibenzo[a,d][7]annelen-5-one, C27H17NO
  35. Crystal structure of ethyl 1-(2-hydroxyethyl)-4-((4-methoxyphenyl)amino)-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate, C16H20N2O5
  36. The crystal structure of 1-(4-bromophenyl)-3-cycloheptylurea, C14H19BrN2O
  37. The crystal structure of 1,4-bis(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-3,6-bis ((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylene)-1,4-dialuminacyclohexane – benzene (1/2), C50H72Al2B2O4
  38. Crystal structure of bis(μ 3-diphenylphosphinato)-tetrakis(μ 2-diphenylphosphinato)-bis(diphenylphosphinato)-bis(μ 2-hydroxo)dicopper(II)-ditin(IV), C104H100O18P8Cu2Sn2
  39. Crystal structure of 3-((3,4-dichloroisothiazol-5-yl)methoxy)benzo[d] isothiazole 1,1-dioxide, C11H6Cl2N2O3S2
  40. Synthesis and crystal structure of 2-(2-(2-fluorophenyl)-2-oxoethyl)-4H-chromen-4-one, C17H11FO3
  41. The crystal structure of tris(carbonyl)-bis(carbonyl)-[μ-propane-1,2- dithiolato]-(benzyldiphenylphosphine)diiron (Fe—Fe), C27H23Fe2O5PS2
  42. Crystal structure of 1-(2-(4-chlorophenethyl)-2-hydroxy-3,3-dimethylbutyl)-1H-1,2,4-triazol-4-ium nitrate, C16H23N4O4Cl
  43. The crystal structure of 3,3′-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate, C4H8N8OS2
  44. The crystal structure of trans-[bis(4-methylpyridine-κN)bis(quinoline-2-carboxylato- κ 2 N,O)cadmium(II)], C32H26CdN4O4
  45. The crystal structure of ethyl 2′-hydroxy-4′,6′-dimethoxy-3-(4-methoxynaphthalen-1-yl)-5-oxo-2,3,4,5-tetrahydro-[1,1′-biphenyl]-4-carboxylate, C28H28O7
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Heruntergeladen am 20.10.2025 von https://www.degruyterbrill.com/document/doi/10.1515/ncrs-2022-0472/html
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