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AgCu TR Laue diffraction (October 2014 14-ID APS)

Version 1.0

Jarzembska, Katarzyna N.; Kamiński, Radosław; Fournier, Bertrand; Trzop, Elżbieta; Sokolow, Jesse D.; Henning, Robert; Chen, Yang; Coppens, Philip, 2014, "AgCu TR Laue diffraction (October 2014 14-ID APS)", https://doi.org/10.18150/repod.6395772, RepOD, V1

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Description

Time-resolved laser-pump / X-ray-probe data sets collected at the BioCARS 14-ID APS beamline. The repository also contains additional data related to the beamline, data collection procedures and data processing results with the LAUEUTIL and LASER programs.

Subject
Chemistry
Keyword

time-resolved X-ray diffraction, Laue diffraction, photocrystallography, coinage metal complexes

Related Publication

http://pubs.acs.org/doi/abs/10.1021/ic501696y :

CC0 Creative Commons Zero 1.0 CC0 Creative Commons Zero 1.0

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agcu03.zip
ZIP Archive - 2.9 GB - Jan 1, 2014 - 0 Downloads
MD5: 13c63121b610b7eda45dfbe8208f1812
License: CC0 Creative Commons Zero 1.0
AgCu03 data set | Raw frames and associated log files for AgCu03 data set (No. 1 in publication) from TR X-ray Laue diffraction (both light-OFF and light-ON frames).
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agcu08.zip
ZIP Archive - 1.5 GB - Jan 1, 2014 - 0 Downloads
MD5: cb2ce27fc3bd6e34526fa5e0f51f08a8
License: CC0 Creative Commons Zero 1.0
AgCu08 data set | Raw frames and associated log files for AgCu08 data set (No. 2 in publication) from TR X-ray Laue diffraction (both light-OFF and light-ON frames).
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agcu11.zip
ZIP Archive - 2.0 GB - Jan 1, 2014 - 0 Downloads
MD5: 17e64ca11bcb3dcc3b11968d487a853e
License: CC0 Creative Commons Zero 1.0
AgCu11 data set | Raw frames and associated log files for AgCu11 data set (No. 3 in publication) from TR X-ray Laue diffraction (both light-OFF and light-ON frames).
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agcu13.zip
ZIP Archive - 1.0 GB - Jan 1, 2014 - 0 Downloads
MD5: 5c7ac2063f4a0585db09af0e23117952
License: CC0 Creative Commons Zero 1.0
AgCu13 data set | Raw frames and associated log files for AgCu13 data set (No. 4 in publication) from TR X-ray Laue diffraction (both light-OFF and light-ON frames).
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14idb13007.mda.0001
Unknown - 831.6 KB - Jan 1, 2014 - 2 Downloads
MD5: af8ca43086858c52756e83651d2d3b05
License: CC0 Creative Commons Zero 1.0
BioCARS 14-ID beamline additional data | Additional data such as channel scan curve at 15 keV (maximum) etc.
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beam-center.txt
Plain Text - 15 B - Jan 1, 2014 - 0 Downloads
MD5: d481e6bfb4ae22cea4d1a4130ca3014e
License: CC0 Creative Commons Zero 1.0
BioCARS 14-ID beamline additional data | Measured primary beam centre position
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agcu-data-sheets.pdf
Adobe PDF - 10.9 MB - Jan 1, 2014 - 3 Downloads
MD5: 08686a39f070cb01040be48ba5794579
License: CC0 Creative Commons Zero 1.0
Data collection additional data | Scanned data sheets with comments made during the data collection and further processing. The original codes of data sets are used as explained in the previous section of the repository and repeated here: AgCu03 = No. 1 in publication, AgCu08 = No. 2, AgCu11 = No. 3, AgCu13 = No. 4. Please note the AgCu03 was collected with 'standard' goniometer setting (phi scan, omega = 0 deg., kappa = 0 deg., detector distance = 65 mm). All other data were collected with 'oblique' goniometer setting with decreased detector distance (phi scan, omega = -20 deg., kappa = -35 deg., detector distance = 50 mm).
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agcu03-processed.zip
ZIP Archive - 393.4 MB - Jan 1, 2014 - 0 Downloads
MD5: 27d736abcf2cf47f999e7a41563c57c6
License: CC0 Creative Commons Zero 1.0
AgCu03 processed data | Original files with processed X-ray time-resolved (TR) data. The processing was done with the LAUEUTIL software. The full description of all files is given below. Prefix "dark" means short light-OFF data collection used usually for orientation matrix determination. Prefix "light" means full TR data set. The suffixes are as follows: *__mccd - HDF5 file with imported raw data into one file (note: these files are deposited separately because of the very large size; the archive with the MCCD files is deposited following this set). *__spots - HDF5 file with spot information (position and integrated intensities). *__expt - HDF5 file with applied goniometer model. *__global - HDF5 file with global orientation matrix. *__expt_rot - HDF5 file with refined orientation matrix for each frame. *__assigned - HDF5 file with indexed spots. *__assigned_0.002 - same as 6. but with cutoff set to 0.002 to increase number of spots (this file was used in the original publication [6]). *__ratios - final HDF5, HKL (ASCII) and TXT (ASCII) files with ratio values for each reflection. wilson*.png - PNG file with the photo-Wilson plot (see reference [5]. *_sortav.hkl - HKL (ASCII) file with final data merged with the SORTAV program (written by R. H. Blessing). For more details about files and data processing outline see: https://sourceforge.net/p/laueutil/wiki/Data%20Processing%20Outline/ and references [1-5]. Ref. [1] Coppens, P.; Pitak, M.; Gembicky, M.; Messerschmidt, M.; Scheins, S.; Benedict, J. B.; Adachi, S.-I.; Sato, T.; Nozawa, S.; Ichiyanagi, K.; Chollet, M.; Koshihara, S.-Y., The RATIO method for time-resolved Laue crystallography. J. Synchrotron Rad. 2009, 16, 226-230. Ref. [2] Kalinowski, J. A.; Makal, A.; Coppens, P., The LaueUtil toolkit for Laue photocrystallography: I. Rapid orientation matrix determination for intermediate size unit-cell Laue data. J. Appl. Cryst. 2011, 44, 1182-1189. Ref. [3] Kalinowski, J. A.; Fournier, B.; Makal, A.; Coppens, P., The LaueUtil toolkit for Laue photocrystallography. II. Spot finding and integration. J. Synchrotron Rad. 2012, 19, 637-646. Ref. [4] Coppens, P.; Fournier, B., New methods in time-resolved Laue pump-probe crystallography at synchrotron sources. J. Synchrotron Rad. 2015, 22, 280-287. Ref. [5] Schmøkel, M. S.; Kamiński, R.; Benedict, J. B.; Coppens, P., Data scaling and temperature calibration in time-resolved photocrystallographic experiments. Acta Cryst. Sect. A 2010, 66, 632-636. Ref. [6] Jarzembska, K. N.; Kamiński, R.; Fournier, B.; Trzop, E.; Sokolow, J. D.; Henning, R.; Chen, Y.; Coppens, P., Shedding light on the photochemistry of coinage-metal phosphorescent materials: a time-resolved Laue diffraction study of an AgI-CuI tetranuclear complex. Inorg. Chem. 2014, 53, 10594-10601.
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agcu03-processed-mccd.zip
ZIP Archive - 2.5 GB - Jan 1, 2014 - 1 Download
MD5: 4f43ffe98bb1e2162104e73ec298bc93
License: CC0 Creative Commons Zero 1.0
AgCu03 processed data (MCCD files only) | Original *__mccd.h5 (HDF5) files with processed X-ray time-resolved (TR) data. The processing was done with the LAUEUTIL software. Prefix "dark" means short light-OFF data collection used usually for orientation matrix determination. Prefix "light" means full TR data set.
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agcu08-processed.zip
ZIP Archive - 93.9 MB - Jan 1, 2014 - 1 Download
MD5: 3ea34ac07e3454b842f447a99b375710
License: CC0 Creative Commons Zero 1.0
AgCu08 processed data | Original files with processed X-ray time-resolved (TR) data. The processing was done with the LAUEUTIL software. The full description of all files is given below. Prefix "dark" means short light-OFF data collection used usually for orientation matrix determination. Prefix "light" means full TR data set. The suffixes are as follows: *__mccd - HDF5 file with imported raw data into one file (note: these files are deposited separately because of the very large size; the archive with the MCCD files is deposited following this set). *__spots - HDF5 file with spot information (position and integrated intensities). *__expt - HDF5 file with applied goniometer model. *__global - HDF5 file with global orientation matrix. *__expt_rot - HDF5 file with refined orientation matrix for each frame. *__assigned - HDF5 file with indexed spots. *__assigned_0.002 - same as 6. but with cutoff set to 0.002 to increase number of spots (this file was used in the original publication [6]). *__ratios - final HDF5, HKL (ASCII) and TXT (ASCII) files with ratio values for each reflection. wilson*.png - PNG file with the photo-Wilson plot (see reference [5]. *_sortav.hkl - HKL (ASCII) file with final data merged with the SORTAV program (written by R. H. Blessing). For more details about files and data processing outline see: https://sourceforge.net/p/laueutil/wiki/Data%20Processing%20Outline/ and references [1-5]. Please note that for this data set the 'non-standard' goniometer setting was used (phi scan, omega = -20 deg., kappa = -35 deg., detector distance = 50 mm). Within LAUEUTIL software these angles are given as positive (due to the conventions used internally in the program). Ref. [1] Coppens, P.; Pitak, M.; Gembicky, M.; Messerschmidt, M.; Scheins, S.; Benedict, J. B.; Adachi, S.-I.; Sato, T.; Nozawa, S.; Ichiyanagi, K.; Chollet, M.; Koshihara, S.-Y., The RATIO method for time-resolved Laue crystallography. J. Synchrotron Rad. 2009, 16, 226-230. Ref. [2] Kalinowski, J. A.; Makal, A.; Coppens, P., The LaueUtil toolkit for Laue photocrystallography: I. Rapid orientation matrix determination for intermediate size unit-cell Laue data. J. Appl. Cryst. 2011, 44, 1182-1189. Ref. [3] Kalinowski, J. A.; Fournier, B.; Makal, A.; Coppens, P., The LaueUtil toolkit for Laue photocrystallography. II. Spot finding and integration. J. Synchrotron Rad. 2012, 19, 637-646. Ref. [4] Coppens, P.; Fournier, B., New methods in time-resolved Laue pump-probe crystallography at synchrotron sources. J. Synchrotron Rad. 2015, 22, 280-287. Ref. [5] Schmøkel, M. S.; Kamiński, R.; Benedict, J. B.; Coppens, P., Data scaling and temperature calibration in time-resolved photocrystallographic experiments. Acta Cryst. Sect. A 2010, 66, 632-636. Ref. [6] Jarzembska, K. N.; Kamiński, R.; Fournier, B.; Trzop, E.; Sokolow, J. D.; Henning, R.; Chen, Y.; Coppens, P., Shedding light on the photochemistry of coinage-metal phosphorescent materials: a time-resolved Laue diffraction study of an AgI-CuI tetranuclear complex. Inorg. Chem. 2014, 53, 10594-10601.
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