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.
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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Laboratory for Crystallography, Institute of Molecular Chemistry, Universiteit van Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands. eva@science.uva.nl
Stassen
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Driessen
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Sonneveld
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Goubitz
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Peschar
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Haasnoot
J G
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Reedijk
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Schenk
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