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Acta Crystallographica Section E: Crystallographic Communications logoLink to Acta Crystallographica Section E: Crystallographic Communications
. 2025 Jan 1;81(Pt 1):58–62. doi: 10.1107/S2056989024012003

Synthesis, crystal structure and properties of catena-poly[[bis­(4-methyl­pyridine-κN)cobalt(II)]-di-μ-thio­cyanato-κ2N:S;κ2S:N], which shows a rare coordination geometry

Christian Näther a,*, Jan Boeckmann a
Editor: Y Ozawab
PMCID: PMC11701768  PMID: 39776629

In the crystal structure of the title compound, Co(NCS)2(C6H7N)2 (C6H7N = 4-methyl­pyridine), the CoII cations are in an alternating octa­hedral all-trans and cis-cis-trans coordination and linked into corrugated chains by pairs of μ-1,3 bridging thio­cyanate anions.

Keywords: synthesis, crystal structure, coordination polymer, chain structure, spectroscopic properties, cobalt thio­cyanate, 4-methyl­pyridine

Abstract

Reaction of Co(NCS)2 with 4-methyl­pyridine in water leads to the formation of single crystals of the title compound, [Co(NCS)2(C6H7N)2]n. The asymmetric unit consists of two crystallographically independent thio­cyanate anions and two crystallographically independent 4-methyl­pyridine coligands in general positions, as well as of two different CoII cations, of which one is located on a twofold rotational axis, whereas the second occupies a center of inversion. The methyl H atoms in both 4-methyl­pyridine ligands are disordered and were refined using a split model. Both CoII cations are octa­hedrally coordinated by two N- and two S-bonded thio­cyanate anions and two 4-methyl­pyridine coligands and are linked by pairs of 1,3-bridging anionic ligands into chains. Within these chains the cations show an alternating all-trans and cis–cis–trans configuration, which leads to the formation of corrugated chains. Powder X-ray diffraction proves that a pure crystalline phase has been obtained and the values of the CN stretching vibrations of the anionic ligands observed in the IR and the Raman spectra are in agreement with the presence of bridging anionic ligands.

1. Chemical context

For a long time, our inter­est has focused on the synthesis and crystal structure of transition-metal thio­cyanate coordination compounds based on MnII, FeII, CoII and NiII, because they show a large structural variability, which can partly be traced back to the versatile coordination behavior of this anionic ligand (Näther et al., 2013 ▸). In nearly all cases these cations are in an octa­hedral coordination, even though with cobalt several compounds with a tetra­hedral coordination are also known. Within this project we are especially inter­ested in compounds in which the metal cations are linked into chains or layers, because such compounds show versatile magnetic behavior (Neumann et al., 2018 ▸; Suckert et al., 2016 ▸). This is especially the case for compounds based on cobalt, which can show 1D or 3D ferromagnetic ordering (Mautner et al., 2018 ▸; Jochim et al., 2020 ▸; Rams et al., 2017a ▸, 2020 ▸).

In most cases, chain compounds are observed in which the metal cations are in an octa­hedral all-trans coordination, leading to the formation of linear chains. Linear chains are also observed for a cis–cis–trans-coordination if the neutral coligands are in trans-positions, which is the case, for example, in M(NCS)2(4-benzoyl­pyridine)2 with M = Co, Ni [refcodes ODEYII (Rams et al., 2017b ▸) and GIQQUV (Jochim et al., 2018 ▸)] or in Co(NCS)2(2,3-di­methyl­pyrazine-1,4-dioxide) (PEVZOG; Shi et al., 2007 ▸). Corrugated chains are observed if the two bridging S-bonded thio­cyanate anions are in an trans-position like in Mn(NCS)2(4-nitro­pyridine N-oxide (SINKUW; Shi et al., 2006a ▸) or in Ni(NCS)2(2,2′-bi­pyridine (GIQREG; Jochim et al., 2018 ▸). If the two bridging N-bonded thio­canate anions are in a trans-position like in Ni(NCS)2[1-(2-amino­eth­yl)pyrrolidine-N,N′) (ABOBIC; Maji et al., 2001 ▸) corrugated chains are also observed, Finally, in Ni(NCS)2(4-methyl­pyridine N-oxide [PEDSUN (Shi et al., 2006b ▸) and PEDSUN0 (Marsh, 2009 ▸)] an all-cis configuration is observed that also leads to the formation of corrugated chains.

In this context it is noted that we have reported on Co and Ni compounds with the composition Ni(NCS)2(4-chloro­pyridine)2 (UHUVIF and UHUVIF01; Jochim et al., 2018 ▸ and Co(NCS)2(4-chloro­pyridine)2 (GIQQIJ and GIQQIJ01; Böhme et al., 2020 ▸) for each of which two isomers exist. In one of these isomers the metal cations are in an all-trans configuration, whereas in the second isomer that is thermodynamically stable at room temperature, an alternating all-trans and cis–cis–trans configuration is observed. Based on these results, we tried to prepare compounds with Ni(NCS)2 and 4-methyl­pyridine as ligand for which, because of the chloro–methyl exchange rule (Desiraju & Sarma, 1986 ▸), similar structures can be expected, but only one isomer with the composition Ni(NCS)2(4-methyl­pyridine)2 was obtained, which is isotypic to the stable isomer of Ni(NCS)2(4-chloro­pyridine)2 with an alternating all-trans and cis–cis–trans configuration (Näther & Mangelsen, 2024 ▸).

In the course of our systematic work we became inter­ested in Co(NCS)2 compounds with 4-methyl­pyridine as coligand, to check which of the two isomers might form and if this compound is isotypic to the corresponding Ni compound. It is noted that some of such compounds are already reported with this ligand. Most of them consist of solvates of discrete complexes but one chain compound is reported, for which no atomic coordinates are presented (see Database survey).1.

2. Structural commentary

The asymmetric unit of the title compound, Co(NCS)2(C6H7N)2, is built up of two crystallographically independent thio­cyanate anions and two crystallographically independent 4-methyl­pyridine coligands in general positions, as well as of two crystallographically independent CoII cations, of which one is located on a twofold rotational axis whereas the second occupies a center of inversion (Figs. 1 ▸ and 2 ▸). The methyl H atoms in both 4-methyl­pyridine ligands are disordered and were refined in two different orientations. Both CoII cations are octa­hedrally coordinated by two 4-methyl­pyridine ligands and two N- and two S-bonding thio­cyanate anions (Figs. 1 ▸ and 2 ▸). One of the CoII cations (Co1) shows a cis–cis–trans configuration with the thio­cyanate N atoms in a trans position and the pyridine N atom as well as the thio­cyanate S atom in cis positions (Fig. 2 ▸). The second crystallographically independent CoII cation (Co2) shows an all-trans configuration (Fig. 2 ▸). For the CoII cation that shows a cis–cis–trans configuration, the Co—N distances to the 4-methyl­pyridine ligands are slightly shorter compared to the cation in the cis–cis–trans configuration (Table 1 ▸). Moreover, from the bond lengths and angles it is obvious that the octa­hedra are slightly distorted. The metal cations are linked by pairs of μ-1,3-bridging thio­cyanate anions into chains that, because of the alternating all-trans and cis–cis–trans configurations, are corrugated (Fig. 3 ▸). It is noted that the title compound is isotypic to the corresponding compound with Ni(NCS)2 (Näther & Mangelsen, 2024 ▸) and to the isomer that is thermodynamically stable at room temperature of Ni(NCS)2(4-chloro­pyridine)2, which proves that the chloro–methyl exchange rule is valid in this case. From our synthetic work there is no hint of the existence of a second isomer of the title compound as observed for the corresponding 4-chloro­pyridine compound. Finally, it is noted that the title compound with an alternating all-trans and cis–cis–trans configuration shows a very rare Co coordination.

Figure 1.

Figure 1

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Crystal structure of the title compound with labeling and displacement ellipsoids drawn at the 50% probability level. Symmetry codes: (i) −x + 1, y, −z + Inline graphic; (ii) −x + Inline graphic, −y + Inline graphic, −z + 1. The disorder of the methyl H atoms is shown with full and open bonds.

Figure 2.

Figure 2

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Crystal structure of the title compound with view of a part of a chain with labeling of the CoII cations and showing the actual metal configuration. For clarity the disorder of the methyl H atoms is not shown.

Table 1. Selected geometric parameters (Å, °).

Co1—N1 2.0699 (16) Co2—S1 2.5752 (4)
Co1—S2 2.6138 (6) Co2—N2 2.0585 (16)
Co1—N11 2.1437 (16) Co2—N21 2.1768 (16)
       
N1i—Co1—N1 174.16 (10) N2—Co2—S1 93.94 (4)
N1i—Co1—S2 82.53 (5) N2ii—Co2—S1 86.06 (5)
N1—Co1—S2 93.32 (5) N2—Co2—N2ii 180.00 (10)
N1i—Co1—N11 93.35 (6) N2—Co2—N21ii 90.54 (6)
N1—Co1—N11 90.80 (6) N2—Co2—N21 89.46 (6)
S2i—Co1—S2 89.82 (3) N21—Co2—S1 90.10 (4)
N11—Co1—S2 90.71 (4) N21ii—Co2—S1ii 90.09 (4)
N11i—Co1—S2 173.33 (4) N21ii—Co2—S1 89.90 (4)
N11—Co1—N11i 89.54 (8) N21—Co2—N21ii 180.0
S1—Co2—S1ii 180.0    
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Symmetry codes: (i) Inline graphic; (ii) Inline graphic.

Figure 3.

Figure 3

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Crystal structure of the title compound in a view along [101]. For clarity the disorder of the methyl H atoms is not shown.

3. Supra­molecular features

In the crystal structure of the title compound, the chains elongate along [101] with each chain surrounded by six neighboring chains (Fig. 3 ▸). There are no significant inter­molecular C—H⋯N or C—H⋯S contacts and there are also no hints of any π–π stacking inter­actions (Table 2 ▸).

Table 2. Hydrogen-bond geometry (Å, °).

D—H⋯A D—H H⋯A D⋯A D—H⋯A
C15—H15⋯N1 0.94 2.67 3.131 (3) 111
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4. Database survey

A search in the CSD (version 5.43, last update December 2024; Groom et al., 2016 ▸) using CONQUEST (Bruno et al., 2002 ▸) for compounds based on Co(NCS)2 and 4-methyl­pyridine revealed that some such compounds are already reported. This includes a compound with the composition Co(NCS)2(4-methyl­pyridine)4·p-xylene in which the Co cations are tetra­hedrally coordinated by only one N-bonding thio­cyanate anion and three 4-methyl­pyridine ligands and which crystallizes with additional p-xylene solvate mol­ecules (Refcode: QQQGKJ; Solaculu et al., 1974 ▸). However, no atomic coordinates are given and no charge balance is achieved, which means that the existence of this compound is questionable. There is also one compound with the composition Co(NCS)2(4-methyl­pyridine)2bis­(p-toluidine)2 reported for which also no atomic coordinates are given (Refcode: CECDAP; Micu-Semeniuc et al., 1983 ▸). Surprisingly, the unit-cell parameters are very similar and the crystal system identical to that of compounds built up of octa­hedral discrete complexes with additional solvate mol­ecules (see below).

All remaining compounds consists of discrete complexes with the composition Co(NCS)2(4-methyl­pyridine)4 that crystallize as clathrates with p-toluidine (Refcode CECCOC; Micu-Semeniuc et al., 1983 ▸), 4-methyl­pyridine [Refcodes: XIHHEB (Harris et al., 2001 ▸) and XIHHEB01 (Harris et al., 2003 ▸)] and nitro­benzene (Refcode ZZZUXU), nitro­ethane (Refcode: ZZZUXY) and benzene solvate (Refcode: ZZZUYI; Belitskus et al., 1963 ▸). However, only for one of these compounds (XIHHEB) are atomic coordinates available. Finally, the crystal structure of the pure complex Co(NCS)2(4-methyl­pyridine)4 is also reported but the unit-cell parameters are identical to that of several clathrates, which indicates that the solvent was not located (Refcode: VERNUC; Harris et al., 2003 ▸).

5. Additional investigations

Powder X-ray diffraction measurements prove that the title compound has been obtained as a pure phase (Fig. 4 ▸). In the IR and Raman spectrum the CN stretching vibration is observed at 2108 and 2095 cm−1 (IR) and at 2100 cm−1 (Raman), which confirms the presence of μ-1,3-bridging thio­cyanate anions (Fig. 5 ▸). To determine whether the title compound can be transformed into a discrete aqua complex with the composition Co(NCS)2(4-methyl­pyridine)2(H2O)2, which exists for the corresponding compound with 4-chloro­pyridine (Böhme et al., 2020 ▸), a sample of the title compound was stored for 2 d in a humid atmosphere, but no changes were observed (Fig. 6 ▸).

Figure 4.

Figure 4

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Experimental (top) and calculated (bottom) X-ray powder pattern for the title compound.

Figure 5.

Figure 5

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IR (top) and Raman (bottom) spectra of the title compound. The CN stretching vibration of the thio­cyanate anions is given.

Figure 6.

Figure 6

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Experimental X-ray powder pattern of a sample of the title compound stored for 2 d in a humid atmosphere (top) and the calculated powder pattern (bottom).

6. Synthesis and crystallization

Synthesis

4-Methyl­pyridine and Co(NCS)2 were obtained from Sigma-Aldrich. The title compound was prepared by the reaction of Co(NCS)2 (350.2 mg, 2.06 mmol) and 4-methyl­pyridine (100 µL, 1.03 mmol) in 3 mL of water. The reaction mixture was stirred for 2 d at 393 K in a closed glass tube. C14H14CoN4S2 (361.34): calculated C 46.53, H 3.91, N 15.50, S 17.75; found C 46.2, H 3.7, N 15.3, S 17.4. Single crystals were prepared by the same method without stirring. The purity was proven by powder X-ray diffraction (see Fig. 4 ▸). An IR and a Raman spectrum of the title compound can be seen in Fig. 5 ▸.

Experimental details

Elemental analysis was performed with a vario MICRO cube from Elementar Analysensysteme GmbH. IR spectra were recorded at room temperature on a Bruker Vertex70 FT-IR spectrometer using a broadband spectral range extension VERTEX FM for full mid and far IR. Raman spectra were recorded on a Bruker RAM II FT-Raman spectrometer using a liquid nitro­gen cooled, highly sensitive Ge detector, 1064 nm radiation and 3 cm−1 resolution. X-ray powder diffraction experiments were performed using a Stoe STADI P transmission powder diffractometer with Cu Kα1 radiation (λ = 1.540598 Å), a Johann-type Ge(111) monochromator and a MYTHEN 1K detector from Dectris.

7. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 3 ▸. The hydrogen atoms were positioned with idealized geometry (methyl H atoms allowed to rotate but not to tip) and were refined with Uiso(H) = 1.2Ueq(C) (1.5 for methyl H atoms) using a riding model. The methyl H atoms in both crystallographically independent 4-methyl­pyridine ligands are disordered and were refined in two orientations rotated by 60°.

Table 3. Experimental details.

Crystal data
Chemical formula [Co(NCS)2(C6H7N)2]
M r 361.34
Crystal system, space group Monoclinic, C2/c
Temperature (K) 220
a, b, c (Å) 20.1106 (12), 9.2112 (4), 19.2309 (12)
β (°) 116.353 (6)
V (Å3) 3192.2 (3)
Z 8
Radiation type Mo Kα
μ (mm−1) 1.33
Crystal size (mm) 0.19 × 0.15 × 0.12
 
Data collection
Diffractometer Stoe IPDS2
Absorption correction Numerical (X-RED and X-SHAPE; Stoe, 2008 ▸)
Tmin, Tmax 0.685, 0.763
No. of measured, independent and observed [I > 2σ(I)] reflections 18094, 3840, 3249
R int 0.030
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.035, 0.095, 1.04
No. of reflections 3840
No. of parameters 195
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.54, −0.44
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Computer programs: X-AREA (Stoe, 2008 ▸), SHELXT (Sheldrick, 2015a ▸), SHELXL (Sheldrick, 2015b ▸), DIAMOND (Brandenburg & Putz, 1999 ▸), XP in SHELXTL (Sheldrick, 2008 ▸) and publCIF (Westrip, 2010 ▸).

Supplementary Material

Crystal structure: contains datablock(s) I. DOI: 10.1107/S2056989024012003/ox2010sup1.cif

e-81-00058-sup1.cif (630.2KB, cif)

Structure factors: contains datablock(s) I. DOI: 10.1107/S2056989024012003/ox2010Isup2.hkl

e-81-00058-Isup2.hkl (306.6KB, hkl)

CCDC reference: 2409370

Additional supporting information: crystallographic information; 3D view; checkCIF report

Acknowledgments

This work was supported by the federal state of Schleswig-Holstein.

supplementary crystallographic information

catena-Poly[[bis(4-methylpyridine-κN)cobalt(II)]-di-µ-thiocyanato-κ2N:S;κ2S:N] . Crystal data

[Co(NCS)2(C6H7N)2] F(000) = 1480
Mr = 361.34 Dx = 1.504 Mg m−3
Monoclinic, C2/c Mo Kα radiation, λ = 0.71073 Å
a = 20.1106 (12) Å Cell parameters from 18094 reflections
b = 9.2112 (4) Å θ = 2.4–28.0°
c = 19.2309 (12) Å µ = 1.33 mm−1
β = 116.353 (6)° T = 220 K
V = 3192.2 (3) Å3 Block, violet
Z = 8 0.19 × 0.15 × 0.12 mm
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catena-Poly[[bis(4-methylpyridine-κN)cobalt(II)]-di-µ-thiocyanato-κ2N:S;κ2S:N] . Data collection

Stoe IPDS-2 diffractometer 3249 reflections with I > 2σ(I)
Graphite monochromator Rint = 0.030
ω scans θmax = 28.0°, θmin = 2.4°
Absorption correction: numerical (X-Red and X-Shape; Stoe, 2008) h = −26→26
Tmin = 0.685, Tmax = 0.763 k = −12→12
18094 measured reflections l = −25→25
3840 independent reflections
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catena-Poly[[bis(4-methylpyridine-κN)cobalt(II)]-di-µ-thiocyanato-κ2N:S;κ2S:N] . Refinement

Refinement on F2 Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.035 w = 1/[σ2(Fo2) + (0.0668P)2 + 0.3181P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.095 (Δ/σ)max = 0.001
S = 1.04 Δρmax = 0.54 e Å−3
3840 reflections Δρmin = −0.44 e Å−3
195 parameters Extinction correction: SHELXL-2016/6 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints Extinction coefficient: 0.0057 (5)
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catena-Poly[[bis(4-methylpyridine-κN)cobalt(II)]-di-µ-thiocyanato-κ2N:S;κ2S:N] . Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.
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catena-Poly[[bis(4-methylpyridine-κN)cobalt(II)]-di-µ-thiocyanato-κ2N:S;κ2S:N] . Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)

x y z Uiso*/Ueq Occ. (<1)
Co1 0.500000 0.49107 (4) 0.250000 0.02383 (11)
Co2 0.750000 0.250000 0.500000 0.02301 (11)
S1 0.66193 (2) 0.42603 (6) 0.52245 (2) 0.02860 (13)
C1 0.59987 (9) 0.4576 (2) 0.43277 (10) 0.0227 (3)
N1 0.55673 (9) 0.47963 (18) 0.36976 (9) 0.0282 (3)
S2 0.58146 (3) 0.29010 (6) 0.22966 (3) 0.03552 (15)
C2 0.64772 (10) 0.2750 (2) 0.31844 (10) 0.0241 (3)
N2 0.69410 (9) 0.26457 (19) 0.38096 (9) 0.0289 (3)
N11 0.57409 (8) 0.65628 (18) 0.24774 (9) 0.0272 (3)
C11 0.59645 (10) 0.6656 (2) 0.19205 (11) 0.0295 (4)
H11 0.577925 0.597731 0.151360 0.035*
C12 0.64542 (11) 0.7701 (2) 0.19119 (11) 0.0307 (4)
H12 0.658799 0.772892 0.150181 0.037*
C13 0.67484 (10) 0.8707 (2) 0.25094 (11) 0.0293 (4)
C14 0.65122 (12) 0.8613 (2) 0.30850 (13) 0.0375 (5)
H14 0.669143 0.927491 0.349996 0.045*
C15 0.60160 (12) 0.7551 (2) 0.30501 (12) 0.0358 (5)
H15 0.586236 0.751641 0.344562 0.043*
C16 0.72997 (13) 0.9827 (3) 0.25418 (15) 0.0423 (5)
H16A 0.719681 1.011652 0.201869 0.063* 0.3193
H16B 0.779623 0.942496 0.280015 0.063* 0.3193
H16C 0.726370 1.066719 0.282752 0.063* 0.3193
H16D 0.764102 1.002260 0.307889 0.063* 0.6807
H16E 0.704159 1.071415 0.229743 0.063* 0.6807
H16F 0.757413 0.947192 0.227005 0.063* 0.6807
N21 0.67949 (8) 0.06822 (18) 0.49669 (9) 0.0280 (3)
C21 0.70667 (11) −0.0423 (2) 0.54644 (12) 0.0348 (4)
H21 0.758041 −0.045551 0.578635 0.042*
C22 0.66266 (12) −0.1523 (2) 0.55279 (13) 0.0374 (4)
H22 0.684392 −0.227674 0.588788 0.045*
C23 0.58650 (11) −0.1515 (2) 0.50608 (12) 0.0306 (4)
C24 0.55912 (11) −0.0391 (2) 0.45241 (12) 0.0333 (4)
H24 0.508301 −0.035451 0.417935 0.040*
C25 0.60634 (10) 0.0673 (2) 0.44959 (11) 0.0304 (4)
H25 0.586322 0.142359 0.413022 0.036*
C26 0.53661 (13) −0.2648 (2) 0.51418 (14) 0.0404 (5)
H26A 0.485301 −0.234544 0.485588 0.061* 0.6344
H26B 0.548454 −0.276466 0.568562 0.061* 0.6344
H26C 0.543875 −0.356370 0.493626 0.061* 0.6344
H26D 0.566452 −0.343709 0.546263 0.061* 0.3656
H26E 0.503299 −0.301788 0.463289 0.061* 0.3656
H26F 0.507879 −0.221883 0.538224 0.061* 0.3656
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catena-Poly[[bis(4-methylpyridine-κN)cobalt(II)]-di-µ-thiocyanato-κ2N:S;κ2S:N] . Atomic displacement parameters (Å2)

U11 U22 U33 U12 U13 U23
Co1 0.01963 (17) 0.0287 (2) 0.01631 (17) 0.000 0.00182 (13) 0.000
Co2 0.01948 (17) 0.0281 (2) 0.01689 (17) 0.00358 (12) 0.00393 (13) 0.00223 (13)
S1 0.0267 (2) 0.0373 (3) 0.0161 (2) 0.00936 (18) 0.00425 (17) 0.00090 (17)
C1 0.0198 (7) 0.0243 (8) 0.0228 (8) 0.0022 (6) 0.0083 (6) −0.0016 (7)
N1 0.0247 (7) 0.0350 (9) 0.0190 (7) 0.0046 (6) 0.0044 (6) −0.0003 (6)
S2 0.0337 (3) 0.0424 (3) 0.0187 (2) 0.0092 (2) 0.00094 (19) −0.00481 (19)
C2 0.0243 (8) 0.0255 (9) 0.0229 (8) 0.0033 (6) 0.0109 (7) 0.0013 (7)
N2 0.0274 (7) 0.0356 (9) 0.0202 (7) 0.0072 (6) 0.0075 (6) 0.0015 (6)
N11 0.0232 (7) 0.0311 (8) 0.0246 (7) −0.0022 (6) 0.0082 (6) −0.0051 (6)
C11 0.0295 (8) 0.0335 (10) 0.0230 (8) −0.0015 (7) 0.0093 (7) −0.0077 (8)
C12 0.0329 (9) 0.0344 (10) 0.0285 (9) −0.0002 (8) 0.0170 (8) −0.0036 (8)
C13 0.0252 (8) 0.0294 (10) 0.0328 (9) −0.0006 (7) 0.0125 (7) −0.0041 (8)
C14 0.0426 (11) 0.0395 (12) 0.0343 (10) −0.0130 (9) 0.0205 (9) −0.0160 (9)
C15 0.0428 (11) 0.0392 (11) 0.0317 (10) −0.0107 (9) 0.0224 (9) −0.0133 (9)
C16 0.0437 (12) 0.0404 (12) 0.0498 (13) −0.0125 (9) 0.0271 (11) −0.0095 (10)
N21 0.0245 (7) 0.0297 (9) 0.0272 (8) 0.0017 (6) 0.0092 (6) 0.0005 (6)
C21 0.0287 (9) 0.0331 (10) 0.0347 (10) 0.0013 (8) 0.0069 (8) 0.0033 (9)
C22 0.0380 (10) 0.0312 (11) 0.0363 (10) 0.0011 (8) 0.0106 (9) 0.0057 (9)
C23 0.0343 (9) 0.0289 (9) 0.0329 (9) −0.0008 (8) 0.0187 (8) −0.0064 (8)
C24 0.0256 (8) 0.0385 (11) 0.0350 (10) 0.0006 (8) 0.0126 (8) −0.0046 (9)
C25 0.0260 (8) 0.0340 (10) 0.0288 (9) 0.0049 (7) 0.0101 (7) 0.0022 (8)
C26 0.0438 (11) 0.0358 (11) 0.0477 (12) −0.0072 (9) 0.0260 (10) −0.0082 (10)
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catena-Poly[[bis(4-methylpyridine-κN)cobalt(II)]-di-µ-thiocyanato-κ2N:S;κ2S:N] . Geometric parameters (Å, º)

Co1—N1i 2.0699 (16) C14—C15 1.377 (3)
Co1—N1 2.0699 (16) C15—H15 0.9400
Co1—S2i 2.6138 (6) C16—H16A 0.9700
Co1—S2 2.6138 (6) C16—H16B 0.9700
Co1—N11 2.1437 (16) C16—H16C 0.9700
Co1—N11i 2.1437 (16) C16—H16D 0.9700
Co2—S1 2.5752 (4) C16—H16E 0.9700
Co2—S1ii 2.5753 (4) C16—H16F 0.9700
Co2—N2 2.0585 (16) N21—C21 1.336 (3)
Co2—N2ii 2.0585 (16) N21—C25 1.342 (2)
Co2—N21 2.1768 (16) C21—H21 0.9400
Co2—N21ii 2.1768 (16) C21—C22 1.386 (3)
S1—C1 1.6448 (18) C22—H22 0.9400
C1—N1 1.153 (2) C22—C23 1.390 (3)
S2—C2 1.6401 (18) C23—C24 1.392 (3)
C2—N2 1.153 (2) C23—C26 1.503 (3)
N11—C11 1.336 (2) C24—H24 0.9400
N11—C15 1.344 (2) C24—C25 1.382 (3)
C11—H11 0.9400 C25—H25 0.9400
C11—C12 1.382 (3) C26—H26A 0.9700
C12—H12 0.9400 C26—H26B 0.9700
C12—C13 1.388 (3) C26—H26C 0.9700
C13—C14 1.387 (3) C26—H26D 0.9700
C13—C16 1.495 (3) C26—H26E 0.9700
C14—H14 0.9400 C26—H26F 0.9700
N1i—Co1—N1 174.16 (10) C13—C16—H16D 109.5
N1i—Co1—S2 82.53 (5) C13—C16—H16E 109.5
N1—Co1—S2 93.32 (5) C13—C16—H16F 109.5
N1i—Co1—S2i 93.32 (5) H16A—C16—H16B 109.5
N1—Co1—S2i 82.53 (5) H16A—C16—H16C 109.5
N1i—Co1—N11 93.35 (6) H16A—C16—H16D 141.1
N1i—Co1—N11i 90.80 (6) H16A—C16—H16E 56.3
N1—Co1—N11 90.80 (6) H16A—C16—H16F 56.3
N1—Co1—N11i 93.34 (6) H16B—C16—H16C 109.5
S2i—Co1—S2 89.82 (3) H16B—C16—H16D 56.3
N11—Co1—S2 90.71 (4) H16B—C16—H16E 141.1
N11i—Co1—S2 173.33 (4) H16B—C16—H16F 56.3
N11—Co1—S2i 173.33 (4) H16C—C16—H16D 56.3
N11i—Co1—S2i 90.71 (4) H16C—C16—H16E 56.3
N11—Co1—N11i 89.54 (8) H16C—C16—H16F 141.1
S1—Co2—S1ii 180.0 H16D—C16—H16E 109.5
N2—Co2—S1 93.94 (4) H16D—C16—H16F 109.5
N2ii—Co2—S1ii 93.94 (4) H16E—C16—H16F 109.5
N2ii—Co2—S1 86.06 (5) C21—N21—Co2 120.72 (13)
N2—Co2—S1ii 86.06 (4) C21—N21—C25 117.11 (18)
N2—Co2—N2ii 180.00 (10) C25—N21—Co2 121.95 (14)
N2—Co2—N21ii 90.54 (6) N21—C21—H21 118.5
N2—Co2—N21 89.46 (6) N21—C21—C22 123.07 (19)
N2ii—Co2—N21 90.54 (6) C22—C21—H21 118.5
N2ii—Co2—N21ii 89.46 (7) C21—C22—H22 119.9
N21—Co2—S1 90.10 (4) C21—C22—C23 120.2 (2)
N21ii—Co2—S1ii 90.09 (4) C23—C22—H22 119.9
N21ii—Co2—S1 89.90 (4) C22—C23—C24 116.29 (18)
N21—Co2—S1ii 89.91 (4) C22—C23—C26 121.6 (2)
N21—Co2—N21ii 180.0 C24—C23—C26 122.07 (19)
C1—S1—Co2 101.18 (6) C23—C24—H24 119.9
N1—C1—S1 179.55 (16) C25—C24—C23 120.27 (18)
C1—N1—Co1 164.70 (14) C25—C24—H24 119.9
C2—S2—Co1 100.25 (6) N21—C25—C24 122.98 (19)
N2—C2—S2 179.70 (18) N21—C25—H25 118.5
C2—N2—Co2 162.72 (14) C24—C25—H25 118.5
C11—N11—Co1 123.13 (13) C23—C26—H26A 109.5
C11—N11—C15 116.78 (17) C23—C26—H26B 109.5
C15—N11—Co1 120.08 (13) C23—C26—H26C 109.5
N11—C11—H11 118.3 C23—C26—H26D 109.5
N11—C11—C12 123.36 (17) C23—C26—H26E 109.5
C12—C11—H11 118.3 C23—C26—H26F 109.5
C11—C12—H12 120.0 H26A—C26—H26B 109.5
C11—C12—C13 119.95 (17) H26A—C26—H26C 109.5
C13—C12—H12 120.0 H26A—C26—H26D 141.1
C12—C13—C16 122.08 (17) H26A—C26—H26E 56.3
C14—C13—C12 116.57 (18) H26A—C26—H26F 56.3
C14—C13—C16 121.35 (18) H26B—C26—H26C 109.5
C13—C14—H14 119.9 H26B—C26—H26D 56.3
C15—C14—C13 120.20 (18) H26B—C26—H26E 141.1
C15—C14—H14 119.9 H26B—C26—H26F 56.3
N11—C15—C14 123.12 (17) H26C—C26—H26D 56.3
N11—C15—H15 118.4 H26C—C26—H26E 56.3
C14—C15—H15 118.4 H26C—C26—H26F 141.1
C13—C16—H16A 109.5 H26D—C26—H26E 109.5
C13—C16—H16B 109.5 H26D—C26—H26F 109.5
C13—C16—H16C 109.5 H26E—C26—H26F 109.5
Co1—N11—C11—C12 −178.58 (15) C15—N11—C11—C12 0.0 (3)
Co1—N11—C15—C14 177.88 (18) C16—C13—C14—C15 −178.6 (2)
Co2—N21—C21—C22 172.50 (17) N21—C21—C22—C23 0.2 (3)
Co2—N21—C25—C24 −172.73 (15) C21—N21—C25—C24 2.0 (3)
N11—C11—C12—C13 1.0 (3) C21—C22—C23—C24 2.2 (3)
C11—N11—C15—C14 −0.8 (3) C21—C22—C23—C26 −176.8 (2)
C11—C12—C13—C14 −1.3 (3) C22—C23—C24—C25 −2.5 (3)
C11—C12—C13—C16 177.9 (2) C23—C24—C25—N21 0.4 (3)
C12—C13—C14—C15 0.6 (3) C25—N21—C21—C22 −2.3 (3)
C13—C14—C15—N11 0.5 (4) C26—C23—C24—C25 176.55 (18)
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Symmetry codes: (i) −x+1, y, −z+1/2; (ii) −x+3/2, −y+1/2, −z+1.

catena-Poly[[bis(4-methylpyridine-κN)cobalt(II)]-di-µ-thiocyanato-κ2N:S;κ2S:N] . Hydrogen-bond geometry (Å, º)

D—H···A D—H H···A D···A D—H···A
C15—H15···N1 0.94 2.67 3.131 (3) 111
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References

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Associated Data

This section collects any data citations, data availability statements, or supplementary materials included in this article.

Supplementary Materials

Crystal structure: contains datablock(s) I. DOI: 10.1107/S2056989024012003/ox2010sup1.cif

e-81-00058-sup1.cif (630.2KB, cif)

Structure factors: contains datablock(s) I. DOI: 10.1107/S2056989024012003/ox2010Isup2.hkl

e-81-00058-Isup2.hkl (306.6KB, hkl)

CCDC reference: 2409370

Additional supporting information: crystallographic information; 3D view; checkCIF report

Articles from Acta Crystallographica Section E: Crystallographic Communications are provided here courtesy of International Union of Crystallography

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