Structure determination of the [Fe(teec)6](BF4)2 metal complex from laboratory and synchrotron X-ray powder diffraction data with grid-search techniques

The structure of the coordination compound [Fe(tecc)(6)](BF4)(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.