Home Crystal structure of trans-diaqua-bis(methyl methylcarbamohydrazonothioato-κ2 N,N′) nickel(II) iodide semihydrate, C6H22N6O2NiS2I2·0.5H2O
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Crystal structure of trans-diaqua-bis(methyl methylcarbamohydrazonothioato-κ2 N,N′) nickel(II) iodide semihydrate, C6H22N6O2NiS2I2·0.5H2O

  • Svetlana Belošević ORCID logo , Vukadin M. Leovac ORCID logo , Mirjana M. Radanović ORCID logo , Milica G. Bogdanović ORCID logo , Nikola D. Radnović ORCID logo and Marko V. Rodić ORCID logo EMAIL logo
Published/Copyright: March 14, 2023
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 238 Issue 3

Abstract

C6H23I2N6NiO2.50S2, monoclinic, C2/c (no. 15), a = 8.2282(4) Å, b = 21.9200(7) Å, c = 11.4906(4) Å, β = 109.451(4)°, V = 1954.19(14) Å3, Z = 4, Rgt (F) = 0.0322, wRref (F 2) = 0.1113, T = 295.

CCDC no.: 2244689

The title crystal structure is shown in the figure. Table 1 contains crystallographic data, Table 2 contains the list of the atoms including atomic coordinates and displacement parameters, and Table 3 contains selected structural parameters of title complex and closely related structures.

Table 1:

Data collection and handling.

Crystal: Purple prism
Size: 0.49 × 0.18 × 0.06 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 4.38 mm−1
Diffractometer, scan mode: Gemini S, ω
θ max, completeness: 29.0°, >99%
N(hkl)measured, N(hkl)unique, R int: 4196, 4196, 0.034
Criterion for I obs, N(hkl)gt: I obs > 2 σ(I obs), 2990
N(param)refined: 114
Programs: CrysAlisPRO [1], SHELX [2, 3], PLATON [4]
Table 2:

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

Atom x y z U iso*/U eq
I1 0.72095(5) 0.86708(2) 0.46855(4) 0.05177(17)
S1 0.2711(2) 0.54413(7) 0.54313(17) 0.0626(4)
Ni1 0.250000 0.750000 0.500000 0.0323(2)
O1 0.5261(4) 0.75062(17) 0.5790(3) 0.0423(8)
H1O1 0.578(7) 0.7801(15) 0.558(6) 0.063*
H2O1 0.585(6) 0.7216(16) 0.561(6) 0.063*
C1 0.2467(10) 0.6310(3) 0.3458(6) 0.0684(19)
H1D 0.227781 0.662027 0.283760 0.103*
H1E 0.153729 0.602085 0.321218 0.103*
H1C 0.353405 0.610437 0.355339 0.103*
N1 0.2386(5) 0.7123(2) 0.6647(4) 0.0383(9)
H1A 0.315(4) 0.724(3) 0.733(3) 0.046*
H1B 0.141(3) 0.711(2) 0.680(4) 0.046*
C2 0.2285(11) 0.5171(3) 0.6771(8) 0.088(2)
H2A 0.123997 0.535209 0.680524 0.132*
H2B 0.322427 0.528086 0.749695 0.132*
H2C 0.216366 0.473530 0.672892 0.132*
N2 0.2738(6) 0.6494(2) 0.6647(4) 0.0413(10)
H2 0.255(7) 0.629(2) 0.723(4) 0.050*
C3 0.2626(6) 0.6239(2) 0.5540(5) 0.0369(10)
N4 0.2544(5) 0.65887(19) 0.4628(4) 0.0383(9)
O2a 0.000000 0.7838(5) 0.750000 0.047(2)
H2O2a 0.046721 0.804361 0.811687 0.071*

  1. aOccupancy: 0.5.

Table 3:

Comparison of selected structural parameters of Ni(II) complexes with N 4-methyl-S-methylisothiosemicarbazide (L), and S-methylisothiosemicarbazide (L1) ligands. Atom labels used correspond to the title complex.

[NiL2(H2O)2]I2·0.5H2O [Ni(L1)2(H2O)2](tph)·2H2O [Ni(L1)2]I2 [Ni(L1)2]I2
CSD refcode N.A. FERLAQ MCBNIA01 MCBNIA
CCDC No. N.A. 262776 680517 1210100
Reference This work [13] [12] [11]
d(Ni1–N1)/Å 2.095(4) 2.094(3) 1.9119(16) 1.923(10)
d(Ni1–N4)/Å 2.046(4) 2.027(3) 1.8624(17) 1.873(11)
d(Ni1–O1)/Å 2.147(3) 2.136(3) – –
d(N1–N2)/Å 1.410(6) 1.425(3) 1.427(2) 1.429(12)
d(N2–C3)/Å 1.363(7) 1.359(4) 1.350(3) 1.315(12)
d(C3–N4)/Å 1.282(6) 1.274(5) 1.300(2) 1.284(12)
∠(N4–Ni1–N1)/° 79.23(16) 80.15(12) 84.24(7) 84.1(6)
∠(N1–Ni1–O1)/° 91.14(14) 91.85(12) – –
∠(N4–Ni1–O1)/° 90.26(15) 92.68(11) – –

Source of material

The mixture of Ni(OAc)2·4H2O (0.1 mmol) and N 4-methyl-S-methylisothiosemicarbazide-hydrogeniodide, L·HI, (0.2 mmol) is disolved in warm EtOH (5 mL). The solution is spontaneously evaporated to a small volume. Bluish-purple single crystals are filtered and washed with EtOH. Non-commercial ligand L·HI is obtained in the reaction of N 4-methyl-thiosemicarbazide and methyl-iodide in absolute ethanol during reflux for 45 min.

Experimental details

The used crystal specimen was a non-merohedral twin. Upon determination of the twin law, simultaneous integration of reflecton intensities was performed. Deconvoluted intensity data (SHELX HKLF 4 format) were used for structure solution, while refinement was performed against 4152 merged reflections in SHELX HKLF 5 format.

Coordinates of carbon-bonded hydrogen atoms were introduced in idealized positions and refined using riding model. Their U iso values are approximated as U iso = kU eq of the parent atom (k = 1.2 for sp 2 and 1.5 for sp 3 hybridized atoms). Locations of hydrogen atoms bonded to heteroatoms were determined from residual electron density maps and were refined with distance restraints. Their U iso values are approximated as U iso = kU eq of the parent atom (k = 1.2 for nitrogen- and 1.5 for oxygen-bonded atoms). Non-coordinated water molecule was refined as a rigid group.

Comment

Introduction

Numerous complexes of transition metals with derivatives of S-alkylisothiodemicarbazide are synthesized and characterized by single crystal X-ray diffraction [5]. Besides the interesting metal-induced reactions of ligands and unusual open chain and macrocyclic structures, some of these tetra- and octadentate ligands can stabilize Cu(III), Ni(III), and Fe(IV) ions [6], [7], [8], [9], [10].

In Refs. [11, 12] the structure of trans-square-planar Ni(II) complex with NN bidentate S-methylisothiosemicarbazide (L1), i.e. [Ni(L1)2]I2 is described. This complex is obtained in the reaction of EtOH solutions of Ni(OAc)2·4H2O and L1·HI in a 1:2 M ratio. In this paper, it is shown that under the same synthetic conditions, the reaction of Ni(OAc)2·4H2O and L·HI results in the formation of the trans-octahedral complex of the formula [NiL2(H2O)2]I2·0.5H2O.

Structural comment

The asymmetric unit of [NiL2(H2O)2]I2·0.5H2O consists of half of the complex cation situated at a special position of site symmetry 1 ‾ , one iodide ion, and a half water molecule with 0.5 site occupancy factor situated at two-fold rotation axis. Complex cation [NiL2(H2O)2]2+ consists of two NN bidentate N 4-methyl-S-methylisothiosemicarbazide ligands situated in the equatorial plane, and two water molecules occupying axial positions of an octahedrally coordinated Ni(II) atom, and has an approximate 2/m symmetry (r.m.s.d. of atomic positions from symmetrized structure is 0.139 Å). Similar cation is observed in complex [Ni(L1)2(H2O)2](tph)·2H2O, where H2tph is terephthalic acid [13]. Metal–ligand bond lengths and valence angles within the coordination polyhedron of these two structures match within ±0.02 Å, and ±1°, respectively. As expected for Ni(II) octahedral complexes, axial metal–ligand bond lengths are longer (d(Ni1—O1) = 2.147(3) Å) compared to equatorial (d(Ni1—N1) = 2.095(4) and d(Ni1—N4) = 2.046(4) Å).

As already mentioned, the constitution of complex cation in [NiL2(H2O)2]I2·0.5H2O is different from that found in [Ni(L1)2]I2 [11, 12], even though syntheses were conducted under equivalent conditions. Significant differences are observed when metal–ligand bond lengths are compared to [Ni(L1)2]I2, where nickel(II) is in a square-planar environment composed of two S-methylisothiosemicarbazide ligands. Namely, in [Ni(L1)2]I2, both metal ligand bonds are shorter, and the chelate bite angle is larger. On the other hand, intraligand bond lengths of the common type in all mentioned complexes have similar values. This indicates that methylation of N4 did not significantly change the ligand structure.

A complex network of hydrogen bonds is present in the crystal structure, where all potential hydrogen bond donors are involved in bonding.

Corresponding author: Marko V. Rodić, Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovića 3, 21000 Novi Sad, Serbia, E-mail:

Funding source: Ministry of Science, Technological Development and Innovation of the Republic of Serbia N.A.

Award Identifier / Grant number: 451-03-47/2023-01/200125

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

  2. Research funding: The authors acknowledge the financial support of the Ministry of Science, Technological Development and Innovation of the Republic of Serbia (Grant No. 451-03-47/2023-01/200125).

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

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Received: 2023-01-26
Accepted: 2023-02-26
Published Online: 2023-03-14
Published in Print: 2023-06-27

© 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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https://doi.org/10.1515/ncrs-2023-0040
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of phenyl(3,3-dichloro-1,3-dihydro-2H-pyrrolo[2,3-b]pyridin-2-one)methanone, C7H4Cl2N2O
  4. Crystal structure of poly[diaqua-bis(μ 2-1,4-diaminobutane-N:N′)cobalt(II)] dichloride, C8H28Cl2CoN4O2
  5. Synthesis and crystal structure of (4aR,7S)-7-hydroxy-7-isopropyl-1,1-dimethyldecahydro-2H,6H-8a,4a-(epoxymethano)phenanthren-12-one, C20H32O3
  6. The crystal structure of 1-(2-chlorobenzyl)-3-(3,5-dichlorophenyl)urea, C14H11Cl3N2O
  7. Crystal structure of tetrapropylammonium-1,3,5-thiadiazole-5-amido-2-carbamate – 1,2,4-thiadiazole-3,5-diamine – water (1/1/1), C17H37N9O3S2
  8. Tetrabutylammonium 1,3,5-thiadiazole-5-amido-2-carbamate—1,2,4-thiadiazole-3,5-diamine— water (1/1/1), C21H45N9O3S2
  9. The crystal structure of ((E)-2,4-dichloro-6-(((2-hydroxy-5-nitrophenyl)imino)methyl)phenolato-κ 3 N,O,O′)tris(pyridine-κN)manganese(II), C28H21Cl2MnN5O4
  10. The crystal structure of aqua-bis{2-bromo-6-((2-(2-phenylacetyl)hydrazineylidene)methyl)phenolato-κ3 N,O,O′}-dimethylformamide-κ1 O-erbium(III) chloride – dimethylformamide – water (1/2/1), C39H49N7O9Br2ClEr
  11. Crystal structure of (diaqua-bis(phenanthroline-K 2 N,N′)-tetrakis(m 2-3,4,5,6-tetrafluorophthalato-K 4 O,O:O′:O″;K 2 O:O′)dierbium (III) phenanthroline (1/2), C80H38Er2F16N8O18
  12. Crystal structure of (E)-7-methoxy-2-(4-methoxy-2-(trifluoromethyl)benzylidene)-3,4-dihydronaphthalen-1(2H)-one, C20H17F3O3
  13. The crystal structure of 4–(4,4,5,5–tetramethyl–1,3,2–dioxaborolan–2–yl)morpholine, C10H20BNO3
  14. The crystal structure of catena–poly[aqua(1-naphthoato-κ 2 O,O′)-(μ-1-naphthoato-κ 4 O:O,O′:O′)lead(II)], C22H16O5Pb
  15. The crystal structure of 1-(4-chlorophenyl)-3-cycloheptylurea, C14H19ClN2O
  16. The crystal structure of 4-(pyren-1-yl)butyl-4-nitrobenzoate, C27H21NO4
  17. Crystal structure of cyclo-(bis(µ2-3,3′-(1H-imidazole-3-ium-1,3-diyl)dipropionato-κ4 O,O′:O″,O″′)-dinitrato-κ2 O,O′-tetraoxido-diuranium(VI) C18H22N6O18U2
  18. The crystal structure of catena-[nitrato-κ 2 O,O′-(μ 3-3-iodobenzene-1,2-dicarboxylato-κ 4 O:O′:O″,O‴)-(2,2′:6′,2″-terpyridine-κ 3 N,N′,N″)lanthanum(III)], C23H14IN4O7La
  19. Redetermination of crystal structure of [bis(pyridin-2-ylmethyl)amine-κ 3 N,Nʹ,Nʺ]chloridopalladium(II) chloride monohydrate
  20. Crystal structure of catena-poly[triaqua-[bis(m2-4-(1H-1,2,4-triazol-1-yl)benzoato-k2O:O')-(4-(1H-1,2,4-triazol-1-yl)benzoato-k1O)-praseodymium (III) monohydrate], C27H26N9O10Pr
  21. Crystal structure of trans-diaqua-bis(methyl methylcarbamohydrazonothioato-κ2 N,N′) nickel(II) iodide semihydrate, C6H22N6O2NiS2I2·0.5H2O
  22. The crystal structure of 2-(2-fluoro-4-methyl-5-((2,2,2-trifluoroethyl)thio)phenyl)isoindolin-1-one, C17H13F4NOS
  23. The crystal structure of di-μ-1-naphthylacetato-κ 3 O,O′:O;κ 3 O:O,O′-bis[(1-naphthylacetato-κ 2 O,O′)(2,2′-bipyridine-κ 2 N,N′)lead(II)] monohydrate, C68H54N4O9Pb2
  24. Crystal structure of tetrapropylammonium guanidinium 4,4′-sulfonyldibenzoate monohydrate, C27H44N4O7S
  25. Crystal structure of bis(tetrapropylammonium) terephthalate – 1-(diaminomethylene)thiourea – water (1/2/4) C18H40N5O4S
  26. Crystal structure of (E)-7-fluoro-2-(4-morpholinobenzylidene)-3,4-dihydronaphthalen-1(2H)-one, C21H20FNO2
  27. The crystal structure of poly[diaqua-bis(μ 3-5-bromobenzene-1,3-dicarboxylato-κ 3 O,O,O′)-(μ 2-1,3-bis-(4-pyridyl)-propane-κ 2 N,N′)-dizinc(II))] – 5-bromobenzene-1,3-dicarboxylic acid [2/1], C37H29Br3N2O14Zn2
  28. The crystal structure of 2-bromo-1,3-phenylene bis(4-methylbenzenesulfonate), C20H17BrO6S2
  29. Crystal structure of europium dichromium icosaaluminum, EuCr2Al20
  30. The crystal structure of N′1,N′3-di((E)-benzylidene) isophthalohydrazide dihydrate, C 22 H 22 N 4 O 4
  31. Crystal structure of 7α,11α-dihydroxy-15-oxo-ent-kauran-16-en-19,6β-olide, C20H26O5
  32. Crystal structure of 4-chloro-N′-[(1E)-pyridin-3-ylmethylidene]benzohydrazide, C13H10ClN3O
  33. The crystal structure of (Z)-3-(1-(2-((E)-4-isopropylbenzylidene)hydrazinyl)ethylidene) chroman-2,4-dione, C21H20N2O3
  34. Crystal structure of E-7-fluoro-2-(2-(trifluoromethyl)benzylidene)-3,4-dihydronaphthalen-1(2H)-one, C18H12F4O
  35. Crystal structure of bis(6-aminopyridine-2-carboxylato–k2O,N)-bis(N,N-dimethylformamide-k1 O)zinc(II), C18H24N6O6Zn
  36. Crystal structure of 5-(adamantan-1-yl)-3-[(4-{[2-(trifluoromethyl)phenyl]-methyl}piperazin-1-yl)methyl]-1,3,4-oxadiazole-2(3H)-thione, C25H31F3N4OS
  37. Crystal structure of tetrapropylammonium bicarbonate–1-(diaminomethylene)thiourea – water (2/2/1), C30H72N10O7S2
  38. Crystal structure of tris(2,2′-bipyridine-κ2 N,N′)iron(II) triiodide – dichloromethane (2/1), C61H50Cl2Fe2I12N12
  39. Crystal structure of 2-amino-3-[2-(1,3,3-trimethyl-1,3-dihydro-indol-2-ylidene)-ethylideneamino]-but-2-enedinitrile, C17H17N5
  40. The crystal structure of 1-(2-chlorophenyl)-3-cycloheptylurea, C14H19ClN2O
  41. Crystal structure of potassium bis(pentaselenido-κ 2 Se 1,Se 5)palladate(II), K2[Pd(Se5)2]
  42. The crystal structure of 5,10-bis(2-methoxyethyl)-5,10-dihydro-[1,2,3,4]tetrathiocino[5,6-b:8, 7-b′]diindole, C22H22N2O2S4
  43. The crystal structure of 4-(4-iodophenyl)-5H-1,2,3-dithiazole-5-thione, C8H4INS3
  44. Crystal structure of bis{μ2-(4-acetyl-phenoxy)acetato-κ2 O:O′}-bis{μ2-(4-acetyl-phenoxy)acetato-κ3 O,O′:O)- bis{(4-acetyl-phenoxy)acetato-κ2 O,O′}-bis(phenanthrolin-κ2 N,N′)didysprosium(III) tetrahydrate, C84H78N4O28Dy2
  45. Crystal structure of Eu2Pd3.37(1)Zn13.63(1)
  46. Crystal structure of 2-methoxy-4-(methoxy-carbonyl)phenyl 2-chloro-4-fluorobenzoate, C16H12ClFO5
  47. Crystal structure of catena-poly[bis(μ2-dicyanamide-κ2 N:N′)-bis(4-vinylpyridine-κN)-copper(II)], C18H14CuN8
  48. The crystal structure of iguratimod-dimethylformamide (1/1), C17H14N2O6S·C3H7NO
  49. Synthesis and crystal structure of 1-((3R,10S,13S,17S)-10,13-dimethyl-3-(m-tolylamino)hexadecahydro-1H-cyclopenta[α]phenanthren-17-yl)ethan-1-one, C28H41NO
  50. The crystal structure of diaqua-bis(4-bromo-2-formylphenoxy)zinc(II), C14H12Br2O6Zn
  51. The crystal structure of tetra(1-ethylimidazole-κ 1 N)-[μ 4-imidazole-4,5-dicarboxylato-κ 4 O, N, O′, N′]-trioxido-divanadium, C25H33N10O7V2
  52. The crystal structure of (E)-N′-(1-(4-fluorophenyl)propylidene)-2-hydroxybenzohydrazide, C16H15FN2O2
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