This data set contains all raw and processed (including time-resolved Laue) X-ray diffraction data for the model rhodium(I) complex. The data supplements contribution published in The Journal of Physical Chemistry Letters under the following DOI: 10.1021/acs.jpclett.4c02476 [1]. The chemical system studied in this contribution is (compound acronym is used):
Rh-4-Br – new complex and new crystal structure.
The supplementary data, in relation to the published contribution, contains specifically:
1. Time-resolved X-ray Laue diffraction data sets, both raw and processed. The data sets were collected within the pump-probe mode (pump – laser pulse, probe – X-ray pulse) at the BioCARS 14-ID-B beamline of the Advanced Photon Source (APS) synchrotron [2]. At this beamline the short X-ray pulses are isolated from the synchrotron train via set of shutters and choppers. The X-ray pulse is then electronically synchronized with the laser using the FPGA module. All synchrotron data presented here and analysed in the original paper [1] use the polychromatic pink X-ray beam. Data sets for the purpose of the original study [1] were later processed using the home-made software LAUEUTIL [3,4] and LAUEPROC [5,6] based on the RATIO method [7] utilizing intensity ratios measured at the synchrotron source. Further data structure refinement was done with the LASER program [8,9,10], written specifically for the purpose of refining excited-state structures in crystals.
2. Spectroscopic data for the title complex. The time-resolved data was collected using a custom-build setup at the University of Warsaw featuring an Ekspla NT230 laser, an Olympus IX73 microscope, and a Princeton Instruments spectrograph with a PI-MAX4 iCCD detector. Data sets presented were analysed and visualized with the ORIGIN software. A Shimadzu UV-2600i spectrometer was used for steady-state UV-Vis measurements.
3. Results of quantum-chemical computations done with the GAUSSIAN 16 program package [11]. The calculations include QM/MM geometry optimization (QM – quantum mechanics, MM – molecular mechanics), transition density data, time-dependent density functional theory (TDDFT) results, and counterpoise energy calculations performed at the DFT(CAM-B3LYP)/6-31G**+Lanl2DZ level of theory (for details see the original publication [1]). Data for isolated molecule optimizations at other theory levels are also provided for comparison.
4. Raw data, data processing and refinement details and other information for studied crystal structure of Rh-4-Br. This data served as a reference structure for further use with RATIO method [7] and use of the LASER program [8,9,10] mentioned above. Data set was collected on a Bruker AXS D8 Quest laboratory diffractometer. Data collection and further processing were done with the native diffractometer software [12,13]. Most of the later manipulations were performed with the SHELXT (crystal structure solution) [14], SHELXL (crystal structure refinement) [15] and OLEX2 (graphical interface for SHELXL) [16] computer programs. The CIF files were submitted to the Cambridge Crystallographic Database (CSD) [17] (as indicated in the original publication [1]).
All data presented here allows for the direct comparison and critical scrutiny of the published results. Whenever needed the metadata presented here might be slightly corrected in the future to eliminate any possible mistakes and/or account for suggestions from other researchers. Changes are to be made without prior notification, but with indication what correction has been made and when (repository contains a version control system). Note the Authors are not to be held liable for any potential damages caused by misusing of the data and/or software deposited. The data presented here is made open access for the sake of scientific community fair results presentation.
References
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[2] (a) Graber, T.; Anderson, S.; Brewer, H.; Chen, Y.-S.; Cho, H.; Dashdorj, N.; Henning, R.W.; Kosheleva, I.; Macha, G.; Meron, M.; Pahl, R.; Ren, Z.; Ruan, S.; Schotte, F.; Šrajer, V.; Viccaro, P.J.; Westferro, F.; Anfinrud, P.; Moffat, K., BioCARS: a synchrotron resource for time-resolved X-ray science. J. Synchrotron Rad. 2011, 18, 658. (b) Henning, R.W.; Kosheleva, I.; Šrajer, V.; Kim, I.-S.; Zoellner, E.; Ranganathan, R., BioCARS: Synchrotron facility for probing structural dynamics of biological macromolecules. Struct. Dyn. 2024, 11, 014301.
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[11] Frisch, M.J. et al., GAUSSIAN 16, Gaussian, Inc., 2016, Wallingford, Connecticut, United States.
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(2025-09)
