Acta Crystallographica Section B

Structural Science

Volume 57, Part 4 (August 2001)

research papers

Acta Cryst. (2001). B57, 531-538 [ doi:10.1107/S010876810100828X ]

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

E. Dova, A. F. Stassen, R. A. J. Driessen, E. Sonneveld, K. Goubitz, R. Peschar, J. G. Haasnoot, J. Reedijk and H. Schenk

Abstract: The structure of the coordination compound [Fe(teec)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.

Keywords: synchrotron X-ray powder diffraction; grid-search techniques; spin crossover behaviour.