J. Appl. Cryst. (2007). 40, 1076-1088 [ doi:10.1107/S0021889807040149 ]
Abstract: Bragg diffraction data were collected on single crystals of the spin-crossover complex [Fe(phen)2(NCS)2] in its low-spin and light-induced metastable high-spin states. Experimental variables included the temperature (32 and 15 K), the X-ray source (sealed tube and synchrotron), and the time interval between laser light excitation of the sample (![[lambda]](/logos/entities/lambda_rmgif.gif)
= 647 nm). From a comparison of the structural parameters refined, it is shown that photo-crystallographic measurements suffer significantly and systematically from bias if the probed sample contains residual ground-state species, resulting from an incomplete photo-conversion or a significant metastable- to ground-state relaxation. It follows that a 4% population of species in a different spin state affects the Fe-N bond lengths by more than three standard deviations, and the FeN6 polyhedron volume by as much as seven standard deviations, while the mean atomic position misfit exceeds 0.005 Å.
Keywords: spin-crossover complex; photo-crystallography; photo-conversion.
 |   Structure factor file (CIF format) (194.4 kbytes) |
| Structure factor file (CIF format) (433.1 kbytes) |
| Structure factor file (CIF format) (425.0 kbytes) |
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