Home Crystal structure of catena-poly[tetraaqua-(μ2-succinonitrile-κ2N:N′)cobalt(II)] dinitrate, C4H12CoN4O10
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Crystal structure of catena-poly[tetraaqua-(μ2-succinonitrile-κ2N:N′)cobalt(II)] dinitrate, C4H12CoN4O10

  • Iván Brito EMAIL logo , Brayan González and Alejandro Cárdenas
Published/Copyright: July 10, 2017

Abstract

C4H12CoN4O10, monoclinic, P21/n (no. 14), a = 7.9379(7) Å, b = 6.0324(6) Å, c = 13.6542(13) Å, β = 104.184(4)°, V = 633.89(10) Å3, Z = 2, Rgt = 0.033, wRref(F2) = 0.090, T = 296(2) K.

CCDC no.:: 1537704

A part of the title crystal structure is shown in the figure displaying the full coordination environment of one metal ion and one bridging ligand as well as the one cation present in one asymmetric unit. Table 1 and 2 contain details on crystal structure and measurement conditions as well as a list of atoms including atomic coordinates and displacement parameters.

Table 1

Data collection and handling.

Crystal:Red block
Size:0.26 × 0.25 × 0.10 mm
Wavelength:Cu Kα radiation (1.54178 Å)
μ:112.0 cm−1
Diffractometer, scan mode:Bruker D8-Venture IμS, φ and ω
2θmax, completeness:118°, 100%
N(hkl)measured, N(hkl)unique, Rint:14295, 913, 0.100
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 780
N(param)refined:105
Programs:Bruker [1], SHELXL [2], Platon [3], absorption correction [4]
Table 2

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

AtomxyzUiso*/Ueq
Co11.00000.50000.50000.0223(3)
O10.4373(4)0.4895(3)0.3700(2)0.0415(7)
O20.3183(4)0.3443(6)0.2277(2)0.0858(11)
O30.5539(3)0.5279(4)0.2429(2)0.0447(7)
O40.8791(4)0.6637(4)0.5958(2)0.0443(7)
H4A0.933(6)0.746(8)0.641(4)0.088(18)*
H4B0.787(7)0.615(9)0.610(4)0.097(17)*
O50.8511(3)0.6804(4)0.38026(19)0.0430(7)
H5A0.894(6)0.775(7)0.354(3)0.063(14)*
H5B0.747(7)0.620(9)0.339(4)0.103(17)*
N10.8073(3)0.2518(4)0.4772(2)0.0318(7)
N20.4354(4)0.4532(4)0.2815(2)0.0323(7)
C10.6952(4)0.1311(5)0.4700(2)0.0290(8)
C20.5485(5)−0.0205(4)0.4593(3)0.0345(9)
H2A0.5904−0.17220.46400.041*
H2B0.4697−0.00070.39330.041*

Source of materials

Single crystals of the title compound suitable for X-ray diffraction studies were obtained from a Co(NO3)2 solution (18.295 mg, 0.1 mmol) in H2O (10 mL), which was added to a succinonitrile (L) (5 mL) solution (8.009 mg, 0.1 mmol). The clear solution was kept for many days at room temperature until crystals formed. Red crystals of [Co(L)(NO3)2]n were collected with approximately 20% yield.

Experimental details

H atoms bonded to C atoms were placed geometrically (C—H distance 0.97 Å) and allowed to ride during structure refinement with isotropic displacement parameter fixed at 1.2Ueq of the parent atoms. The H atoms attached to O atoms were located in difference Fourier maps and were refined isotropically.

Discussion

Succinonitrile (SN) has been shown to be an interesting material, which can dissolve many inorganic salts, form intricate self-assembling network coordination compounds, and act as a potential base for solid electrolytes for lithium battery materials [5], [6], [7], [8]. Succinonitrile is a solid-state plastic crystal at ambient conditions, with molecules that have well-defined positions and disordered orientation in a crystal lattice [9, 10] . The properties arising from the low energy barrier of rotation around the C—C bond of the two methylene groups which allows the isomerization transition of succinonitrile molecules between the synclinal and antiperiplanar conformer [11].

In the title compound, the asymmetric unit contains one half of a Co(II), one nitrate ion, one half-molecule of succinonitrile, and two water molecules. The Co(II) atom is located on an inversion centre and is coordinated by four water and two succinonitrile molecules. The SN molecule lies on an inversion centre, which passes through the mid point of the C2—C2ii bond. The two symmetry-related water O atoms (O4 and O4i) and the two symmetry-related water O atoms (O5 and O5i) form a slightly distorted square-planar arrangement, while the slightly distorted octahedral coordination sphere is completed by the two symmetry-related N atoms (N1 and N1i) of the two SN ligands in the axial positions [symmetry codes: (i) 2 − x, 1 − y, 1 − z; (ii) 1 − x, −y, 1 − z; (iii) 1 + x, 1 + y, z]. The ligand has a trans conformation and links two Co(II) atoms using its two nitrogen atoms to give a 1D linear structure. The Co—O bond lengths are 2.054(2) (12) Å and 2.075(2) Å and the Co—N bond length is 2.108(2) Å, which are all close to standard values. In the crystal all water molecules participate in intermolecular hydrogen bond interaction and the nitrate anion acts as hydrogen bond acceptor, resulting in a three-dimensional network.

Acknowledgement

IB thanks to Fondequip (EQM13–0021).

References

Bruker. APEX3, SAINT Bruker AXS Inc., Madison, Wisconsin, USA (2016).Search in Google Scholar

Sheldrick, G. M.: Crystal structure refinement with SHELXL. Acta Cryst. C71 (2015) 3–8.10.1107/S2053229614024218Search in Google Scholar

Spek, A. L.: Structure validation in chemical crystallography. Acta Cryst. D65 (2009) 148–155.10.1107/S090744490804362XSearch in Google Scholar

Blessing, R. H.: An empirical correction for absorption anisotropy. Acta Cryst. A51 (1995) 33–38.10.1107/S0108767394005726Search in Google Scholar

Abouimrane, A.; Whitfield, P.; Niketic, S.; Davidson, I. J.: Investigation of Li salt doped succinonitrile as potential solid electrolytes for lithium batteries. J. Power Sources 174 (2007) 883–888.10.1016/j.jpowsour.2007.06.103Search in Google Scholar

Alarco, P. J.; Abu-Lebdeh, Y.; Abouimrane, A.; Armand, M.: The plastic-crystalline phase of succinonitrile as a universal matrix for solid-state ionic conductors. Nat. Mater. 3 (2004) 476–481.10.1038/nmat1158Search in Google Scholar

Carlucci, L.; Ciani, G.; Proserpio, D. M.; Rizzato, S.: Coordination networks from the self-assembly of silver salts and the linear chain dinitriles NC(CH2)nCN (n = 2 to 7): a systematic investigation of the role of counterions and of the increasing length of the spacers. CrystEngComm 4 (2002) 413–425.10.1039/B202093ASearch in Google Scholar

Long, S.; Macfarlane, D. R.; Forsyth, M.: Fast ion conduction in molecular plastic crystals. Solid State Ionics 161 (2003) 105–112.10.1016/S0167-2738(03)00208-XSearch in Google Scholar

Whitfield, P.; Le Page, Y.; Abouimrane, A.; Davidson, I.: Ab initio structure determination of the low-temperature phase of succinonitrile from laboratory X-ray powder diffraction data coping with potential poor powder quality using DFT ab initio methods. Powder Diffr. 23 (2008) 292–299.10.1154/1.3009635Search in Google Scholar

Tamarit, J. L.; Rietveld, I. B.; Barrio, M.; Céolin, R.: The relationship between orientational disorder and pressure: the case study of succinonitrile. J. Mol. Struct. 1078 (2014) 3–9.10.1016/j.molstruc.2014.03.043Search in Google Scholar

Jahn, M. K.; Grabow, J.; Godfrey, P. D.; McNaughton, D.: Substituent steering of dihedral angles around single bonds: the case of succinonitrile. Phys. Chem. Chem. Phys. 16 (2014) 2100–2105.10.1039/C3CP53609BSearch in Google Scholar PubMed

Carlucci, L.; Ciani, G.; Proserpio, D.; Rizzato, S.: Coordination networks from the self-assembly of silver salts and the linear chain dinitriles NC(CH2)nCN (n = 2 to 7): a systematic investigation of the role of counterions and of the increasing length of the spacers. CrystEngComm 70 (2002) 413–425.10.1039/B202093ASearch in Google Scholar

Received: 2017-3-13
Accepted: 2017-6-28
Published Online: 2017-7-10
Published in Print: 2017-9-26

©2017 Iván Brito et al., published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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