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Synthesis, Crystal Structure, Magnetism, Band Structure and Density of States of [C6H18N3]ClCoCl4

Identifieur interne : 000041 ( PascalFrancis/Checkpoint ); précédent : 000040; suivant : 000042

Synthesis, Crystal Structure, Magnetism, Band Structure and Density of States of [C6H18N3]ClCoCl4

Auteurs : F. Issaoui [Tunisie, France] ; I. Baccar [Tunisie] ; E. Dhahri [Tunisie] ; O. El Sadek [Égypte] ; F. Zouari [Tunisie] ; E. K. Hlil [France]

Source :

RBID : Pascal:12-0316337

Descripteurs français

English descriptors

Abstract

The crystal structure of [1-(2-aminoethyl) piperazinium] choride trachloridocobaltate (II): [C6H18N3] ClCoCl4 has been synthesized and analyzed by X-ray diffraction. Magnetization was used to investigate the magnetic properties. The salt crystallizes at room temperature in the monoclinic system with space group P21, the unit cell dimensions are: a = 7.2113 Å, b = 12.4844 Å, c = 8.0554 Å, β = 97.274° with Z = 2. The crystal structure of this salt was solved by Patterson methods and refined by full-matrix least squares on F2 to final values of R = 0.0361 and w R = 0.0701. The structure consists of monomeric triprotonated [1-(2-aminoethyl) piperazinium] cations, monomeric CoCl2-4 and Cl- anions. These entities are interconnected by means of hydrogen bonding contacts forming a three-dimensional network. The magnetic measurements experimentally show a deviation from the Curie-Weiss law at low temperatures, which reveals the occurrence of weak ferromagnetism at low temperature. The measurements of isothermal magnetics at low temperature show a weak hysteresis, which was confirmed by the small coercive field found at low temperature. In addition, self-consistent ab initio calculations, based on FLAPW method (Wien2k code), are performed to investigate magnetic, electronic properties and crystal structure, of [1-(2-aminoethyl) piperazinium] choride trachloridocobaltate(II). Spins polarized within the framework of the Coherent Potential Approximation (CPA) are considered.


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<div type="abstract" xml:lang="en">The crystal structure of [1-(2-aminoethyl) piperazinium] choride trachloridocobaltate (II): [C
<sub>6</sub>
H
<sub>18</sub>
N
<sub>3</sub>
] ClCoCl
<sub>4</sub>
has been synthesized and analyzed by X-ray diffraction. Magnetization was used to investigate the magnetic properties. The salt crystallizes at room temperature in the monoclinic system with space group P2
<sub>1</sub>
, the unit cell dimensions are: a = 7.2113 Å, b = 12.4844 Å, c = 8.0554 Å, β = 97.274° with Z = 2. The crystal structure of this salt was solved by Patterson methods and refined by full-matrix least squares on F
<sup>2</sup>
to final values of R = 0.0361 and w R = 0.0701. The structure consists of monomeric triprotonated [1-(2-aminoethyl) piperazinium] cations, monomeric CoCl
<sup>2-</sup>
<sub>4</sub>
and Cl
<sup>-</sup>
anions. These entities are interconnected by means of hydrogen bonding contacts forming a three-dimensional network. The magnetic measurements experimentally show a deviation from the Curie-Weiss law at low temperatures, which reveals the occurrence of weak ferromagnetism at low temperature. The measurements of isothermal magnetics at low temperature show a weak hysteresis, which was confirmed by the small coercive field found at low temperature. In addition, self-consistent ab initio calculations, based on FLAPW method (Wien2k code), are performed to investigate magnetic, electronic properties and crystal structure, of [1-(2-aminoethyl) piperazinium] choride trachloridocobaltate(II). Spins polarized within the framework of the Coherent Potential Approximation (CPA) are considered.</div>
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H
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N
<sub>3</sub>
] ClCoCl
<sub>4</sub>
has been synthesized and analyzed by X-ray diffraction. Magnetization was used to investigate the magnetic properties. The salt crystallizes at room temperature in the monoclinic system with space group P2
<sub>1</sub>
, the unit cell dimensions are: a = 7.2113 Å, b = 12.4844 Å, c = 8.0554 Å, β = 97.274° with Z = 2. The crystal structure of this salt was solved by Patterson methods and refined by full-matrix least squares on F
<sup>2</sup>
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<sup>2-</sup>
<sub>4</sub>
and Cl
<sup>-</sup>
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<fC03 i1="10" i2="X" l="ENG">
<s0>Azine derivatives</s0>
<s5>11</s5>
</fC03>
<fC03 i1="10" i2="X" l="SPA">
<s0>Azina derivado</s0>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="3" l="FRE">
<s0>Ferromagnétisme faible</s0>
<s5>12</s5>
</fC03>
<fC03 i1="11" i2="3" l="ENG">
<s0>Weak ferromagnetism</s0>
<s5>12</s5>
</fC03>
<fC03 i1="12" i2="X" l="FRE">
<s0>Complexe chloro</s0>
<s5>13</s5>
</fC03>
<fC03 i1="12" i2="X" l="ENG">
<s0>Chloro complex</s0>
<s5>13</s5>
</fC03>
<fC03 i1="12" i2="X" l="SPA">
<s0>Complejo cloro</s0>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="3" l="FRE">
<s0>Complexe de cobalt</s0>
<s2>NK</s2>
<s5>14</s5>
</fC03>
<fC03 i1="13" i2="3" l="ENG">
<s0>Cobalt complexes</s0>
<s2>NK</s2>
<s5>14</s5>
</fC03>
<fN21>
<s1>240</s1>
</fN21>
</pA>
</standard>
</inist>
<affiliations>
<list>
<country>
<li>France</li>
<li>Tunisie</li>
<li>Égypte</li>
</country>
<region>
<li>Auvergne-Rhône-Alpes</li>
<li>Rhône-Alpes</li>
</region>
<settlement>
<li>Grenoble</li>
</settlement>
</list>
<tree>
<country name="Tunisie">
<noRegion>
<name sortKey="Issaoui, F" sort="Issaoui, F" uniqKey="Issaoui F" first="F." last="Issaoui">F. Issaoui</name>
</noRegion>
<name sortKey="Baccar, I" sort="Baccar, I" uniqKey="Baccar I" first="I." last="Baccar">I. Baccar</name>
<name sortKey="Dhahri, E" sort="Dhahri, E" uniqKey="Dhahri E" first="E." last="Dhahri">E. Dhahri</name>
<name sortKey="Zouari, F" sort="Zouari, F" uniqKey="Zouari F" first="F." last="Zouari">F. Zouari</name>
</country>
<country name="France">
<region name="Auvergne-Rhône-Alpes">
<name sortKey="Issaoui, F" sort="Issaoui, F" uniqKey="Issaoui F" first="F." last="Issaoui">F. Issaoui</name>
</region>
<name sortKey="Hlil, E K" sort="Hlil, E K" uniqKey="Hlil E" first="E. K." last="Hlil">E. K. Hlil</name>
</country>
<country name="Égypte">
<noRegion>
<name sortKey="El Sadek, O" sort="El Sadek, O" uniqKey="El Sadek O" first="O." last="El Sadek">O. El Sadek</name>
</noRegion>
</country>
</tree>
</affiliations>
</record>

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