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Structure determination of the [Fe(teec)(6)](BF(4))(2) metal complex from laboratory and synchrotron X-ray powder diffraction data with grid-search techniques.
Dova, E; Stassen, A F; Driessen, R A; Sonneveld, E; Goubitz, K; Peschar, R; Haasnoot, J G; Reedijk, J; Schenk, H.
Afiliação
  • Dova E; Laboratory for Crystallography, Institute of Molecular Chemistry, Universiteit van Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands. eva@science.uva.nl
Acta Crystallogr B ; 57(Pt 4): 531-8, 2001 Aug.
Article em En | MEDLINE | ID: mdl-11468380
The structure of the coordination compound [Fe(teec)(6)](BF(4))(2), hexa[1-(2-chloroethyl)tetrazole]iron(II) di(borotetrafluoride), has been determined using the grid-search techniques of the program suite MRIA. A Guinier-camera data set was used to determine the unit cell, the space group and to position the initial model. A high-resolution synchrotron powder data set was used to position a more detailed model using torsion-angle variation and to refine the structure leading to Rp = 0.0689, Rw = 0.0805 and GoF = 1.38. The crystal structure at room temperature shows the existence of two symmetry-equivalent iron(II) ions in the high-spin state.
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Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Acta Crystallogr B Ano de publicação: 2001 Tipo de documento: Article País de afiliação: Holanda
Buscar no Google
Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Acta Crystallogr B Ano de publicação: 2001 Tipo de documento: Article País de afiliação: Holanda