Resumen
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.
| Idioma original | English |
|---|---|
| Páginas (desde-hasta) | 37-44 |
| Número de páginas | 8 |
| Publicación | Acta Crystallographica Section C: Structural Chemistry |
| Volumen | 74 |
| N.º | 1 |
| DOI | |
| Estado | Published - 1 ene 2018 |
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ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Inorganic Chemistry
- Materials Chemistry
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Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate. / Atria, Ana María; Parada, José; Moreno, Yanko; Suárez, Sebastián; Baggio, Ricardo; Peña, Octavio.
En: Acta Crystallographica Section C: Structural Chemistry, Vol. 74, N.º 1, 01.01.2018, p. 37-44.Resultado de la investigación: Article
TY - JOUR
T1 - Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate
AU - Atria, Ana María
AU - Parada, José
AU - Moreno, Yanko
AU - Suárez, Sebastián
AU - Baggio, Ricardo
AU - Peña, Octavio
PY - 2018/1/1
Y1 - 2018/1/1
N2 - 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.
AB - 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.
KW - AIM
KW - antiferromagnetic interaction
KW - cobalt complex
KW - computational chemistry
KW - crystal structure
KW - magnetism
KW - temperature dependence
UR - http://www.scopus.com/inward/record.url?scp=85040229091&partnerID=8YFLogxK
U2 - 10.1107/S2053229617016916
DO - 10.1107/S2053229617016916
M3 - Article
AN - SCOPUS:85040229091
VL - 74
SP - 37
EP - 44
JO - Acta crystallographica. Section C, Structural chemistry
JF - Acta crystallographica. Section C, Structural chemistry
SN - 2053-2296
IS - 1
ER -