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

hal.structure.identifierCristallographie, Résonance Magnétique et Modélisations [CRM2]
hal.structure.identifierInstitut Laue-Langevin [ILL]
dc.contributor.authorLEGRAND, Vincent
hal.structure.identifierCristallographie, Résonance Magnétique et Modélisations [CRM2]
dc.contributor.authorPILLET, Sébastien
hal.structure.identifierACCE
dc.contributor.authorWEBER, Hans-Peter
hal.structure.identifierCristallographie, Résonance Magnétique et Modélisations [CRM2]
dc.contributor.authorSOUHASSOU, Mohamed
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorLÉTARD, Jean-François
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGUIONNEAU, Philippe
hal.structure.identifierCristallographie, Résonance Magnétique et Modélisations [CRM2]
dc.contributor.authorLECOMTE, Claude
dc.date.issued2007
dc.identifier.issn0021-8898
dc.description.abstractEnBragg 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.
dc.language.isoen
dc.publisherInternational Union of Crystallography
dc.subject.enPhoto-conversion
dc.subject.enSpin-crossover complex
dc.subject.enPhoto-crystallography
dc.title.enOn the precision and accuracy of structural analysis of light-induced metastable states
dc.typeArticle de revue
dc.identifier.doi10.1107/S0021889807040149
dc.subject.halSciences de l'ingénieur [physics]/Mécanique [physics.med-ph]
dc.subject.halSciences de l'ingénieur [physics]/Matériaux
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of Applied Crystallography
bordeaux.page1076-1088
bordeaux.volume40
bordeaux.issue6
bordeaux.peerReviewedoui
hal.identifierhal-01007149
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01007149v1
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