Crystal structure of dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)iron(III) hexafluoridophosphate
The title compound, [FeCl2(C14H30N4)]PF6, contains Fe3+ coordinated by the four nitrogen atoms of an ethylene cross-bridged cyclam macrocycle and two cis chloride ligands in a distorted octahedral environment. In contrast to other similar compounds this is a monomer. Intermolecular C—H...Cl interact...
| Main Authors: | , , , , , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2015-09-01
|
| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989015015340 |
| id |
doaj-c13a266c2ec1433492ae79774d9dfca3 |
|---|---|
| record_format |
Article |
| spelling |
doaj-c13a266c2ec1433492ae79774d9dfca32020-11-24T23:45:13ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902015-09-017191073107610.1107/S2056989015015340zl2640Crystal structure of dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)iron(III) hexafluoridophosphateNeil L. Funwie0Amy N. Cain1Brian Z. Fanning2Serena A. Hageman3Malorie Mullens4Travis K. Roberts5Daniel J. Turner6Cammi N. Valdez7Robert W. Vaughan8Henok G. Ermias9Jon D. Silversides10Stephen J. Archibald11Timothy J. Hubin12Timothy J. Prior13Department of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USADepartment of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USADepartment of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USADepartment of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USADepartment of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USADepartment of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USADepartment of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USADepartment of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USADepartment of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USADepartment of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USADepartment of Chemistry, University of Hull, Cottingham Road, Hull, HU6 7RX, EnglandDepartment of Chemistry, University of Hull, Cottingham Road, Hull, HU6 7RX, EnglandDepartment of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USADepartment of Chemistry, University of Hull, Cottingham Road, Hull, HU6 7RX, EnglandThe title compound, [FeCl2(C14H30N4)]PF6, contains Fe3+ coordinated by the four nitrogen atoms of an ethylene cross-bridged cyclam macrocycle and two cis chloride ligands in a distorted octahedral environment. In contrast to other similar compounds this is a monomer. Intermolecular C—H...Cl interactions exist in the structure between the complex ions. Comparison with the mononuclear Fe2+ complex of the same ligand shows that the smaller Fe3+ ion is more fully engulfed by the cavity of the bicyclic ligand. Comparison with the μ-oxido dinuclear complex of an unsubstituted ligand of the same size demonstrates that the methyl groups of 4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane prevent dimerization upon oxidation.http://scripts.iucr.org/cgi-bin/paper?S2056989015015340crystal structuremacrocyclecross bridgeironcylam |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Neil L. Funwie Amy N. Cain Brian Z. Fanning Serena A. Hageman Malorie Mullens Travis K. Roberts Daniel J. Turner Cammi N. Valdez Robert W. Vaughan Henok G. Ermias Jon D. Silversides Stephen J. Archibald Timothy J. Hubin Timothy J. Prior |
| spellingShingle |
Neil L. Funwie Amy N. Cain Brian Z. Fanning Serena A. Hageman Malorie Mullens Travis K. Roberts Daniel J. Turner Cammi N. Valdez Robert W. Vaughan Henok G. Ermias Jon D. Silversides Stephen J. Archibald Timothy J. Hubin Timothy J. Prior Crystal structure of dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)iron(III) hexafluoridophosphate Acta Crystallographica Section E: Crystallographic Communications crystal structure macrocycle cross bridge iron cylam |
| author_facet |
Neil L. Funwie Amy N. Cain Brian Z. Fanning Serena A. Hageman Malorie Mullens Travis K. Roberts Daniel J. Turner Cammi N. Valdez Robert W. Vaughan Henok G. Ermias Jon D. Silversides Stephen J. Archibald Timothy J. Hubin Timothy J. Prior |
| author_sort |
Neil L. Funwie |
| title |
Crystal structure of dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)iron(III) hexafluoridophosphate |
| title_short |
Crystal structure of dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)iron(III) hexafluoridophosphate |
| title_full |
Crystal structure of dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)iron(III) hexafluoridophosphate |
| title_fullStr |
Crystal structure of dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)iron(III) hexafluoridophosphate |
| title_full_unstemmed |
Crystal structure of dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)iron(III) hexafluoridophosphate |
| title_sort |
crystal structure of dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)iron(iii) hexafluoridophosphate |
| publisher |
International Union of Crystallography |
| series |
Acta Crystallographica Section E: Crystallographic Communications |
| issn |
2056-9890 |
| publishDate |
2015-09-01 |
| description |
The title compound, [FeCl2(C14H30N4)]PF6, contains Fe3+ coordinated by the four nitrogen atoms of an ethylene cross-bridged cyclam macrocycle and two cis chloride ligands in a distorted octahedral environment. In contrast to other similar compounds this is a monomer. Intermolecular C—H...Cl interactions exist in the structure between the complex ions. Comparison with the mononuclear Fe2+ complex of the same ligand shows that the smaller Fe3+ ion is more fully engulfed by the cavity of the bicyclic ligand. Comparison with the μ-oxido dinuclear complex of an unsubstituted ligand of the same size demonstrates that the methyl groups of 4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane prevent dimerization upon oxidation. |
| topic |
crystal structure macrocycle cross bridge iron cylam |
| url |
http://scripts.iucr.org/cgi-bin/paper?S2056989015015340 |
| work_keys_str_mv |
AT neillfunwie crystalstructureofdichlorido411dimethyl14811tetraazabicyclo662hexadecaneironiiihexafluoridophosphate AT amyncain crystalstructureofdichlorido411dimethyl14811tetraazabicyclo662hexadecaneironiiihexafluoridophosphate AT brianzfanning crystalstructureofdichlorido411dimethyl14811tetraazabicyclo662hexadecaneironiiihexafluoridophosphate AT serenaahageman crystalstructureofdichlorido411dimethyl14811tetraazabicyclo662hexadecaneironiiihexafluoridophosphate AT maloriemullens crystalstructureofdichlorido411dimethyl14811tetraazabicyclo662hexadecaneironiiihexafluoridophosphate AT traviskroberts crystalstructureofdichlorido411dimethyl14811tetraazabicyclo662hexadecaneironiiihexafluoridophosphate AT danieljturner crystalstructureofdichlorido411dimethyl14811tetraazabicyclo662hexadecaneironiiihexafluoridophosphate AT camminvaldez crystalstructureofdichlorido411dimethyl14811tetraazabicyclo662hexadecaneironiiihexafluoridophosphate AT robertwvaughan crystalstructureofdichlorido411dimethyl14811tetraazabicyclo662hexadecaneironiiihexafluoridophosphate AT henokgermias crystalstructureofdichlorido411dimethyl14811tetraazabicyclo662hexadecaneironiiihexafluoridophosphate AT jondsilversides crystalstructureofdichlorido411dimethyl14811tetraazabicyclo662hexadecaneironiiihexafluoridophosphate AT stephenjarchibald crystalstructureofdichlorido411dimethyl14811tetraazabicyclo662hexadecaneironiiihexafluoridophosphate AT timothyjhubin crystalstructureofdichlorido411dimethyl14811tetraazabicyclo662hexadecaneironiiihexafluoridophosphate AT timothyjprior crystalstructureofdichlorido411dimethyl14811tetraazabicyclo662hexadecaneironiiihexafluoridophosphate |
| _version_ |
1725496743680802816 |