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      Analysis of time-resolved X-ray scattering data from solution-state systems.

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          Abstract

          As ultrafast time-resolved studies of liquid systems with the laser pump/X-ray scattering probe method have come of age over the past decade, several groups have developed methods for the analysis of such X-ray scattering data. The present article describes a method developed primarily with a focus on determining structural parameters in the excited states of medium-sized molecules (approximately 30 atoms) in solution. The general methodology is set in a maximum-likelihood framework and is introduced through the analysis of the photoactive platinum compound PtPOP, in particular the structure of its lowest triplet excited state ((3)A(2u)). Emphasis is put on structure determination in terms of model comparisons and on the information content of difference scattering signals as well as the related experimental variables. Several suggestions for improving the accuracy of these types of measurements are presented.

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          Author and article information

          Journal
          Acta Crystallogr., A, Found. Crystallogr.
          Acta crystallographica. Section A, Foundations of crystallography
          1600-5724
          0108-7673
          Mar 2010
          : 66
          : Pt 2
          Affiliations
          [1 ] Niels Bohr Institute, University of Copenhagen, Universitetsparken 5, Copenhagen 2100, Denmark.
          Article
          S0108767309054233
          10.1107/S0108767309054233
          20164649

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