title: 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.
abstract: 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.
authors.affiliation: Laboratory for Crystallography, Institute of Molecular Chemistry, Universiteit van Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands. eva@science.uva.nl
authors.forename: E
authors.initials: E
authors.lastname: Dova
authors.forename: A F
authors.initials: AF
authors.lastname: Stassen
authors.forename: R A
authors.initials: RA
authors.lastname: Driessen
authors.forename: E
authors.initials: E
authors.lastname: Sonneveld
authors.forename: K
authors.initials: K
authors.lastname: Goubitz
authors.forename: R
authors.initials: R
authors.lastname: Peschar
authors.forename: J G
authors.initials: JG
authors.lastname: Haasnoot
authors.forename: J
authors.initials: J
authors.lastname: Reedijk
authors.forename: H
authors.initials: H
authors.lastname: Schenk