Artículo
Atria, A.M.; Parada, J.; Moreno, Y.; Suárez, S.; Baggio, R.; Peña, O. "Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate" (2018) Acta Crystallographica Section C: Structural Chemistry. 74(1):37-44
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Abstract:
The title mononuclear CoII complex, [Co(C5H7N6)2(C14H8O5)2(H2O)2]·2H2O, has been synthesized and its crystal structure determined by X-ray diffraction. The complex crystallizes in the triclinic space group P, with one formula unit per cell (Z = 1 and Z′ =). It consists of a mononuclear unit with the CoII ion on an inversion centre coordinated by two 2,6-diamino-7H-purin-1-ium cations, two 4,4′-oxydibenzoate anions (in a nonbridging κO-monodentate coordination mode, which is less common for the anion in its CoII complexes) and two water molecules, defining an octahedral environment around the metal atom. There is a rich assortment of nonbonding interactions, among which a strong N+ - H···O- bridge, with a short N···O distance of 2.5272 (18) Å, stands out, with the H atom ostensibly displaced away from its expected position at the donor side, towards the acceptor. The complex molecules assemble into a three-dimensional hydrogen-bonded network. A variable-temperature magnetic study between 2 and 300 K reveals an orbital contribution to the magnetic moment and a weak antiferromagnetic interaction between CoII centres as the temperature decreases. The model leads to the following values: A (crystal field strength) = 1.81, λ (spin-orbit coupling) = -59.9 cm-1, g (Landé factor) = 2.58 and zJ (exchange coupling) = -0.5 cm-1. © 2018 International Union of Crystallography.
Registro:
| Documento: | Artículo |
| Título: | Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate |
| Autor: | Atria, A.M.; Parada, J.; Moreno, Y.; Suárez, S.; Baggio, R.; Peña, O. |
| Filiación: | Facultad de Ciencias Químicas y Farmacéuticas, Universidad de Chile, Santiago, Chile Departamento de Ciencias Químicas, CP2520000, Facultad de Ciencias Exactas, Universidad Andrés Bello, Viña del Mar, Chile Departamento de Química Inorgánica, Analítica y Química, Física/INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina Gerencia de Investigación y Aplicaciones, Centro Atómico Constituyentes, Comisión Nacional de Energía Atómica, Buenos Aires, Argentina Institut des Sciences Chimiques de Rennes, Université de Rennes 1, Rennes, France |
| Palabras clave: | AIM; antiferromagnetic interaction; cobalt complex; computational chemistry; crystal structure; magnetism; temperature dependence; Antiferroelectricity; Antiferromagnetism; Cobalt; Complex networks; Computational chemistry; Coordination reactions; Hydrogen bonds; Ions; Magnetic moments; Magnetism; Molecules; Negative ions; Single crystals; Temperature distribution; X ray diffraction; Antiferro-magnetic interactions; Cobalt complexes; Crystal field strength; Hydrogen bonded network; Monodentate coordination; Non-bonding interactions; Octahedral environment; Temperature dependence; Crystal structure |
| Año: | 2018 |
| Volumen: | 74 |
| Número: | 1 |
| Página de inicio: | 37 |
| Página de fin: | 44 |
| DOI: | http://dx.doi.org/10.1107/S2053229617016916 |
| Título revista: | Acta Crystallographica Section C: Structural Chemistry |
| Título revista abreviado: | Acta crystallogr., C Struct. Chem. |
| ISSN: | 20532296 |
| CODEN: | ACSCG |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_20532296_v74_n1_p37_Atria |
Referencias:
- Atria, A.M., Astete, A., Garland, M.T., Baggio, R., (2009) Acta Cryst. C, 65, pp. m411-m414
- Atria, A.M., Astete, A., Garland, M.T., Baggio, R., (2011) Acta Cryst. E, 67, pp. m1191-m1192
- Atria, A.M., Parada, J., Garland, M.T., Baggio, R., (2013) Acta Cryst. C, 69, pp. 212-215
- Bader, R.F.W., (1990) Atoms in Molecules: A Quantum Theory, , Oxford University Press
- Bernstein, J., Davis, R.E., Shimoni, L., Chang, N.-L., (1995) Angew. Chem. Int. Ed. Engl., 34, pp. 1555-1573
- Bruker, (2001) SMART, , Bruker AXS Inc., Madison, Wisconsin, USA
- Bruker, (2002) SAINT and SADABS, , Bruker AXS Inc., Madison, Wisconsin, USA
- Chen, Y.-W., Li, H.-D., Gao, D.-Z., Wang, X.-G., Liu, Z.-Y., Sun, Y.-Q., Zhang, G.-Y., Xu, Y.-Y., (2013) Z. Anorg. Allg. Chem., 639, pp. 746-753
- Doedens, R.J., (1976) Prog. Inorg. Chem., 21, pp. 209-231
- Earnshaw, A., (1968) Introduction to Magnetochemistry, , London: Academic Press
- Figgis, B.N., Gerloch, M., Lewis, J., Mabbs, F.E., Webb, G.A., (1968) J. Chem. Soc. A, pp. 2086-2093
- Frisch, M.J., (2009) GAUSSIAN09, , http://www.gaussian.com, Gaussian Inc., Wallingford, CT, USA
- Groom, C.R., Bruno, I.J., Lightfoot, M.P., Ward, S.C., (2016) Acta Cryst. B, 72, pp. 171-179
- Hudák, J., Boca, R., Dlhán, L., Kozíšek, J., Moncol, J., (2011) Polyhedron, 30, pp. 1367-1373
- Kahn, O., (1993) Molecular Magnetism, , New York: Wiley-VCH Publishers
- Kumagai, H., Kepert, C.J., Kurmoo, M., (2002) Inorg. Chem., 41, pp. 3410-3422
- Lu, T., Chen, F., (2012) J. Comput. Chem., 33, pp. 580-592
- Mabbs, F.E., Machin, D.J., (2008) Magnetism and Transition Metal Complexes, , Mineola: Dover Publications
- Mehrotra, R.C., Bohra, R., (1983) Metal Carboxylates, , New York: Academic Press
- Qin, L., Chen, P.-Y., Zhao, G.-Ch., Zuo, W.-J., Li, J., (2016) J. Mol. Struct., 1125, pp. 546-549
- Rochon, F.D., Massarweh, G., (2000) Inorg. Chim. Acta, 304, pp. 190-198
- Sheldrick, G.M., (2008) Acta Cryst. A, 64, pp. 112-122
- Sheldrick, G.M., (2015) Acta Cryst. C, 71, pp. 3-8
- Shi, Z., Pan, Z., Zhang, C., Zheng, H., (2015) Dalton Trans., 44, pp. 16854-16864
- Steiner, T., (2002) Angew. Chem. Int. Ed., 41, pp. 48-76
- Sun, H.-L., Wang, Z.-M., Gao, S., (2005) Inorg. Chem., 44, pp. 2169-2176
- Wadt, W.R., Hay, P.J., (1985) J. Chem. Phys., 82, pp. 270-283
Citas:
---------- APA ----------
Atria, A.M., Parada, J., Moreno, Y., Suárez, S., Baggio, R. & Peña, O. (2018) . Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate. Acta Crystallographica Section C: Structural Chemistry, 74(1), 37-44.http://dx.doi.org/10.1107/S2053229617016916
---------- CHICAGO ----------
Atria, A.M., Parada, J., Moreno, Y., Suárez, S., Baggio, R., Peña, O. "Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate" . Acta Crystallographica Section C: Structural Chemistry 74, no. 1 (2018) : 37-44.http://dx.doi.org/10.1107/S2053229617016916
---------- MLA ----------
Atria, A.M., Parada, J., Moreno, Y., Suárez, S., Baggio, R., Peña, O. "Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate" . Acta Crystallographica Section C: Structural Chemistry, vol. 74, no. 1, 2018, pp. 37-44.http://dx.doi.org/10.1107/S2053229617016916
---------- VANCOUVER ----------
Atria, A.M., Parada, J., Moreno, Y., Suárez, S., Baggio, R., Peña, O. Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate. Acta crystallogr., C Struct. Chem. 2018;74(1):37-44.http://dx.doi.org/10.1107/S2053229617016916
