An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts

Autores
Dennehy, Mariana; Ferullo, Ricardo; Freire Espeleta, Eleonora; Baggio, Ricardo Fortunato
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the title compound, bis([mu]-1,1-dioxo-1,2-benzothiazole-3-thiolato)-[Ҡ]3N,S:S;[Ҡ]3S:N,S-bis[(1,1-dioxo-1,2-benzothiazole-3-thiolato-[Ҡ]2N,S)(ethanol-[Ҡ]O)bismuth(III)] ethanol hemisolvate, [Bi2(C7H4NO2S2)6(C2H5OH)2]·0.5C2H5OH, three independent thio­saccharinate (tsac) anions chelate the metal centre through the endocyclic N and exocyclic S atoms. The complex also presnts two `semicoordination' contacts, one from a pendant ethanol solvent mol­ecule and a second one from an S atom of a centrosymmetrically related mol­ecule. This latter inter­action complements two [π]-[π] interactions between tsac rings to form a dimeric entity which is the elemental unit that builds up the crystal structure. These dinuclear units are connected to each other via a second type of [π]-[π] interaction, generating chains along [1{1}1]. Two ethanol mol­ecules, one of them of full occupancy at a general position and semicoordinated to the central cation, and a second one depleted and disordered around a symmetry centre, stabilize the structure. The complex was studied theoretically and the vibrational assignations were confirmed by employing theoretical density functional theory (DFT) methods.
Fil: Dennehy, Mariana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Freire Espeleta, Eleonora. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Baggio, Ricardo Fortunato. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Materia
Thiosaccharinate
Bi Complex
Semicoordianation
Dft
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/30337
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/30337
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contactsDennehy, MarianaFerullo, RicardoFreire Espeleta, EleonoraBaggio, Ricardo FortunatoThiosaccharinateBi ComplexSemicoordianationDfthttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In the title compound, bis([mu]-1,1-dioxo-1,2-benzothiazole-3-thiolato)-[Ҡ]3N,S:S;[Ҡ]3S:N,S-bis[(1,1-dioxo-1,2-benzothiazole-3-thiolato-[Ҡ]2N,S)(ethanol-[Ҡ]O)bismuth(III)] ethanol hemisolvate, [Bi2(C7H4NO2S2)6(C2H5OH)2]·0.5C2H5OH, three independent thio­saccharinate (tsac) anions chelate the metal centre through the endocyclic N and exocyclic S atoms. The complex also presnts two `semicoordination' contacts, one from a pendant ethanol solvent mol­ecule and a second one from an S atom of a centrosymmetrically related mol­ecule. This latter inter­action complements two [π]-[π] interactions between tsac rings to form a dimeric entity which is the elemental unit that builds up the crystal structure. These dinuclear units are connected to each other via a second type of [π]-[π] interaction, generating chains along [1{1}1]. Two ethanol mol­ecules, one of them of full occupancy at a general position and semicoordinated to the central cation, and a second one depleted and disordered around a symmetry centre, stabilize the structure. The complex was studied theoretically and the vibrational assignations were confirmed by employing theoretical density functional theory (DFT) methods.Fil: Dennehy, Mariana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Freire Espeleta, Eleonora. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Baggio, Ricardo Fortunato. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; ArgentinaInternational Union of Crystallography2014-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/30337Dennehy, Mariana; Ferullo, Ricardo; Freire Espeleta, Eleonora; Baggio, Ricardo Fortunato; An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts; International Union of Crystallography; Acta Crystalographica Section C; C70; 3-2014; 627-6312053-2296CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1107/S2053229614010869info:eu-repo/semantics/altIdentifier/url/http://scripts.iucr.org/cgi-bin/paper?S2053229614010869info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:15:51Zoai:ri.conicet.gov.ar:11336/30337instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:15:51.455CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts
title An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts
spellingShingle An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts
Dennehy, Mariana
Thiosaccharinate
Bi Complex
Semicoordianation
Dft
title_short An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts
title_full An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts
title_fullStr An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts
title_full_unstemmed An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts
title_sort An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts
dc.creator.none.fl_str_mv Dennehy, Mariana
Ferullo, Ricardo
Freire Espeleta, Eleonora
Baggio, Ricardo Fortunato
author Dennehy, Mariana
author_facet Dennehy, Mariana
Ferullo, Ricardo
Freire Espeleta, Eleonora
Baggio, Ricardo Fortunato
author_role author
author2 Ferullo, Ricardo
Freire Espeleta, Eleonora
Baggio, Ricardo Fortunato
author2_role author
author
author
dc.subject.none.fl_str_mv Thiosaccharinate
Bi Complex
Semicoordianation
Dft
topic Thiosaccharinate
Bi Complex
Semicoordianation
Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In the title compound, bis([mu]-1,1-dioxo-1,2-benzothiazole-3-thiolato)-[Ҡ]3N,S:S;[Ҡ]3S:N,S-bis[(1,1-dioxo-1,2-benzothiazole-3-thiolato-[Ҡ]2N,S)(ethanol-[Ҡ]O)bismuth(III)] ethanol hemisolvate, [Bi2(C7H4NO2S2)6(C2H5OH)2]·0.5C2H5OH, three independent thio­saccharinate (tsac) anions chelate the metal centre through the endocyclic N and exocyclic S atoms. The complex also presnts two `semicoordination' contacts, one from a pendant ethanol solvent mol­ecule and a second one from an S atom of a centrosymmetrically related mol­ecule. This latter inter­action complements two [π]-[π] interactions between tsac rings to form a dimeric entity which is the elemental unit that builds up the crystal structure. These dinuclear units are connected to each other via a second type of [π]-[π] interaction, generating chains along [1{1}1]. Two ethanol mol­ecules, one of them of full occupancy at a general position and semicoordinated to the central cation, and a second one depleted and disordered around a symmetry centre, stabilize the structure. The complex was studied theoretically and the vibrational assignations were confirmed by employing theoretical density functional theory (DFT) methods.
Fil: Dennehy, Mariana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Freire Espeleta, Eleonora. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Baggio, Ricardo Fortunato. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
description In the title compound, bis([mu]-1,1-dioxo-1,2-benzothiazole-3-thiolato)-[Ҡ]3N,S:S;[Ҡ]3S:N,S-bis[(1,1-dioxo-1,2-benzothiazole-3-thiolato-[Ҡ]2N,S)(ethanol-[Ҡ]O)bismuth(III)] ethanol hemisolvate, [Bi2(C7H4NO2S2)6(C2H5OH)2]·0.5C2H5OH, three independent thio­saccharinate (tsac) anions chelate the metal centre through the endocyclic N and exocyclic S atoms. The complex also presnts two `semicoordination' contacts, one from a pendant ethanol solvent mol­ecule and a second one from an S atom of a centrosymmetrically related mol­ecule. This latter inter­action complements two [π]-[π] interactions between tsac rings to form a dimeric entity which is the elemental unit that builds up the crystal structure. These dinuclear units are connected to each other via a second type of [π]-[π] interaction, generating chains along [1{1}1]. Two ethanol mol­ecules, one of them of full occupancy at a general position and semicoordinated to the central cation, and a second one depleted and disordered around a symmetry centre, stabilize the structure. The complex was studied theoretically and the vibrational assignations were confirmed by employing theoretical density functional theory (DFT) methods.
publishDate 2014
dc.date.none.fl_str_mv 2014-03
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/30337
Dennehy, Mariana; Ferullo, Ricardo; Freire Espeleta, Eleonora; Baggio, Ricardo Fortunato; An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts; International Union of Crystallography; Acta Crystalographica Section C; C70; 3-2014; 627-631
2053-2296
CONICET Digital
CONICET
url http://hdl.handle.net/11336/30337
identifier_str_mv Dennehy, Mariana; Ferullo, Ricardo; Freire Espeleta, Eleonora; Baggio, Ricardo Fortunato; An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts; International Union of Crystallography; Acta Crystalographica Section C; C70; 3-2014; 627-631
2053-2296
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1107/S2053229614010869
info:eu-repo/semantics/altIdentifier/url/http://scripts.iucr.org/cgi-bin/paper?S2053229614010869
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv International Union of Crystallography
publisher.none.fl_str_mv International Union of Crystallography
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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