Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate
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...
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2018
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_20532296_v74_n1_p37_Atria http://hdl.handle.net/20.500.12110/paper_20532296_v74_n1_p37_Atria |
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paper:paper_20532296_v74_n1_p37_Atria2023-06-08T16:34:04Z Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate 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 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. 2018 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_20532296_v74_n1_p37_Atria http://hdl.handle.net/20.500.12110/paper_20532296_v74_n1_p37_Atria |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate |
| topic_facet |
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 |
| description |
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. |
| title |
Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate |
| title_short |
Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate |
| title_full |
Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate |
| title_fullStr |
Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate |
| title_full_unstemmed |
Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate |
| title_sort |
synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7h-purin-1-ium-κn9)bis(4,4′-oxydibenzoato-κo)cobalt(ii) dihydrate |
| publishDate |
2018 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_20532296_v74_n1_p37_Atria http://hdl.handle.net/20.500.12110/paper_20532296_v74_n1_p37_Atria |
| _version_ |
1768544978042093568 |