LEGRAND, Vincent; PILLET, Sébastien; WEBER, Hans-Peter; SOUHASSOU, Mohamed; LÉTARD, Jean-François; GUIONNEAU, Philippe; LECOMTE, Claude

doi:10.1107/S0021889807040149

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LEGRAND, Vincent
Cristallographie, Résonance Magnétique et Modélisations [CRM2]
Institut Laue-Langevin [ILL]

PILLET, Sébastien
Cristallographie, Résonance Magnétique et Modélisations [CRM2]

WEBER, Hans-Peter
ACCE

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Journal of Applied Crystallography. 2007, vol. 40, n° 6, p. 1076-1088

International Union of Crystallography

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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] = 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.< Leer menos

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Photo-conversion

Spin-crossover complex

Photo-crystallography

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On the precision and accuracy of structural analysis of light-induced metastable states

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