Find research datasets worth reusing

Search datasets from major research repositories and use ShareScore to quickly assess how well each record supports discovery, access, and reuse.

107

datasets available to search

ShareScore release 0.9.0

Dataset results

107 results for “X-ray diffraction data”

Learn how ShareScore rates datasets ↗

zenodo40/100

RODIN X-ray Diffraction Data 2360264

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article:  J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a>   RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images of Benzophenone. A final structure solution for this data can be found in the CSD. The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td>  Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240020</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360264</td> </tr> <tr> <td> CSD Refcode </td> <td> BPHENO22 </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>four-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td>XtaLAB Synergy  Single source at home/near  HyPix-Arc 100</td> </tr> <tr> <td> Instrument manufacturer </td> <td>Rigaku</td> </tr> <tr> <td> Detector </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> Detector type </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> X-ray source </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> X-ray monochromator </td> <td>graphite</td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>CuK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>1.54184</td> </tr> <tr> <td> Collection temperature (K) </td> <td>150.0(2)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>Benzophenone</td> </tr> <tr> <td> Chemical formula </td> <td>C13 H10 O</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.12</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.11</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.07</td> </tr> <tr> <td> Crystal colour </td> <td>colourless</td> </tr> <tr> <td> Crystal habit </td> <td>block</td> </tr> <tr> <td> Sample preparation </td> <td>Re-crystallisation from solvent: Methanol</td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD  2023)</td> </tr> </tbody> </table>   File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. <table> <tbody> <tr> <td> Image folders </td> <td> .frames/xxx.rodhypix </td> </tr> <tr> <td> Image format </td> <td> .rodhypix (Rigaku proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240020.par ./pgw240020.run   Crystal Images: ./movie/ </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

RODIN X-ray Diffraction Data 2360277

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article:  J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a>   RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images of Bis(triphenylphosphine oxide)-tris(phenol). A final structure solution for this data can be found in the CSD. The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td> Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240045_2</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360277</td> </tr> <tr> <td> CSD Refcode </td> <td> REBFUZ01 </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>four-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td>XtaLAB Synergy  Single source at home/near  HyPix-Arc 100</td> </tr> <tr> <td> Instrument manufacturer </td> <td>Rigaku</td> </tr> <tr> <td> Detector </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> Detector type </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> X-ray source </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> X-ray monochromator </td> <td>graphite</td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>CuK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>1.54184</td> </tr> <tr> <td> Collection temperature (K) </td> <td>150.0(2)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>Bis(triphenylphosphine oxide)-tris(phenol)</td> </tr> <tr> <td> Chemical formula </td> <td>C54 H48 O5 P2</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.19</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.04</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.03</td> </tr> <tr> <td> Crystal colour </td> <td>colourless</td> </tr> <tr> <td> Crystal habit </td> <td>prism</td> </tr> <tr> <td> Sample preparation </td> <td>Re-crystallisation from solvent: Methanol</td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD  2023)</td> </tr> </tbody> </table>   File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. <table> <tbody> <tr> <td> Image folders </td> <td> .frames/xxx.rodhypix </td> </tr> <tr> <td> Image format </td> <td> .rodhypix (Rigaku proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240045_2.par ./pgw240045_2.run   Crystal Images: ./movie/ </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

RODIN X-ray Diffraction Data 2360280

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article: C J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a>   RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images of Tetrathiafulvalene. A final structure solution for this data can be found in the CSD. The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td>  Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240047</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360280</td> </tr> <tr> <td> CSD Refcode </td> <td> BDTOLE15 </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>four-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td>XtaLAB Synergy  Single source at home/near  HyPix-Arc 100</td> </tr> <tr> <td> Instrument manufacturer </td> <td>Rigaku</td> </tr> <tr> <td> Detector </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> Detector type </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> X-ray source </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> X-ray monochromator </td> <td>graphite</td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>CuK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>1.54184</td> </tr> <tr> <td> Collection temperature (K) </td> <td>150.0(2)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>Tetrathiafulvalene</td> </tr> <tr> <td> Chemical formula </td> <td>C6 H4 S4</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.21</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.06</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.02</td> </tr> <tr> <td> Crystal colour </td> <td>yellow</td> </tr> <tr> <td> Crystal habit </td> <td>plank</td> </tr> <tr> <td> Sample preparation </td> <td>Re-crystallisation from solvent: Chloroform</td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD  2023)</td> </tr> </tbody> </table>   File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. <table> <tbody> <tr> <td> Image folders </td> <td> .frames/xxx.rodhypix </td> </tr> <tr> <td> Image format </td> <td> .rodhypix (Rigaku proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240047.par ./pgw240047.run   Crystal Images: ./movie/ </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

RODIN X-ray Diffraction Data 2360281

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article:  J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a>   RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images of Copper acetate monohydrate. A final structure solution for this data can be found in the CSD. The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td> Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240048</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360281</td> </tr> <tr> <td> CSD Refcode </td> <td> CUAQAC37 </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>four-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td>XtaLAB Synergy  Single source at home/near  HyPix-Arc 100</td> </tr> <tr> <td> Instrument manufacturer </td> <td>Rigaku</td> </tr> <tr> <td> Detector </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> Detector type </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> X-ray source </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> X-ray monochromator </td> <td>graphite</td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>CuK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>1.54184</td> </tr> <tr> <td> Collection temperature (K) </td> <td>150.0(2)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>Copper acetate monohydrate</td> </tr> <tr> <td> Chemical formula </td> <td>C8 H16 Cu2 O10</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.11</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.07</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.05</td> </tr> <tr> <td> Crystal colour </td> <td>blue</td> </tr> <tr> <td> Crystal habit </td> <td>block</td> </tr> <tr> <td> Sample preparation </td> <td>Re-crystallisation from solvent: Water</td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD  2023)</td> </tr> </tbody> </table>   File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. <table> <tbody> <tr> <td> Image folders </td> <td> .frames/xxx.rodhypix </td> </tr> <tr> <td> Image format </td> <td> .rodhypix (Rigaku proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240048.par ./pgw240048.run   Crystal Images: ./movie/ </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

RODIN X-ray Diffraction Data 2360261

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article:  J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a>   RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images of 7,7,8,8-tetracyanoquinodimethanide using Rigaku instrumentation. A final structure solution for this data can be found in the CSD. Other measurements for 7,7,8,8 -tetracyanoquinodimethanide are available using Bruker instrumentation (10.5281/zenodo.12568659) and STOE instrumentation (10.5281/zenodo.12568659). The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td>  Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240006</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360261</td> </tr> <tr> <td> CSD Refcode </td> <td> TCYQME12  </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>four-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td>XtaLAB Synergy  Single source at home/near  HyPix-Arc 100</td> </tr> <tr> <td> Instrument manufacturer </td> <td> Rigaku </td> </tr> <tr> <td> Detector </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> Detector type </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> X-ray source </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> X-ray monochromator </td> <td>graphite</td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>CuK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>1.54184</td> </tr> <tr> <td> Collection temperature (K) </td> <td>150.0(2)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>7,7,8,8 -tetracyanoquinodimethanide</td> </tr> <tr> <td> Chemical formula </td> <td>C12 H4 N4</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.17</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.1</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.09</td> </tr> <tr> <td> Crystal colour </td> <td>green</td> </tr> <tr> <td> Crystal habit </td> <td>prism</td> </tr> <tr> <td> Sample preparation </td> <td>Re-crystallisation from solvent: Acetonitrile</td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD  2023)</td> </tr> </tbody> </table>   File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. <table> <tbody> <tr> <td> Image folders </td> <td> .frames/xxx.rodhypix </td> </tr> <tr> <td> Image format </td> <td> .rodhypix (Rigaku proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240006.par ./pgw240006.run   Crystal Images: ./movie/ </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

RODIN X-ray Diffraction Data 2360295 and 2360296

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article:  J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a>   RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images of Benzanilide. Two 'final' structural models of this data can be found in the CSD, one in the triclinic space group P-1 (BZANIL05, <a href="https://dx.doi.org/10.5517/ccdc.csd.cc2k72kg" target="_blank" rel="noopener">10.5517/ccdc.csd.cc2k72kg</a>) and the other in the monoclinic I2/a (BZANIL06, <a href="https://dx.doi.org/10.5517/ccdc.csd.cc2k72lh" target="_blank" rel="noopener">10.5517/ccdc.csd.cc2k72lh</a>). Both models have similar orders of merit so students can consider the reasons for choosing one over the other. The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td>  Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240064</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360295</td> </tr> <tr> <td> CSD Refcode </td> <td> BZANIL05, BZANIL06 </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>four-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td>XtaLAB Synergy  Single source at home/near  HyPix-Arc 100</td> </tr> <tr> <td> Instrument manufacturer </td> <td>Rigaku</td> </tr> <tr> <td> Detector </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> Detector type </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> X-ray source </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> X-ray monochromator </td> <td>graphite</td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>CuK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>1.54184</td> </tr> <tr> <td> Collection temperature (K) </td> <td>150.0(2)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>Benzanilide</td> </tr> <tr> <td> Chemical formula </td> <td>C13 H11 N O</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.19</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.07</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.04</td> </tr> <tr> <td> Crystal colour </td> <td>colourless</td> </tr> <tr> <td> Crystal habit </td> <td>prism</td> </tr> <tr> <td> Sample preparation </td> <td>Re-crystallisation from solvent: Methanol</td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD  2023)</td> </tr> </tbody> </table>   File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. <table> <tbody> <tr> <td> Image folders </td> <td> .frames/xxx.rodhypix </td> </tr> <tr> <td> Image format </td> <td> .rodhypix (Rigaku proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240064.par ./pgw240064.run   Crystal Images: ./movie/ </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

RODIN X-ray Diffraction Data 2360294

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article:  J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a>   RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images of Aspirin. A final structure solution for this data can be found in the CSD. The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td> Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240063_2</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360294</td> </tr> <tr> <td> CSD Refcode </td> <td> ACSALA38 </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>four-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td>XtaLAB Synergy  Single source at home/near  HyPix-Arc 100</td> </tr> <tr> <td> Instrument manufacturer </td> <td>Rigaku</td> </tr> <tr> <td> Detector </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> Detector type </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> X-ray source </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> X-ray monochromator </td> <td>graphite</td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>CuK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>1.54184</td> </tr> <tr> <td> Collection temperature (K) </td> <td>150.0(2)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>Aspirin</td> </tr> <tr> <td> Chemical formula </td> <td>C9 H8 O4</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.18</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.06</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.02</td> </tr> <tr> <td> Crystal colour </td> <td>colourless</td> </tr> <tr> <td> Crystal habit </td> <td>plate</td> </tr> <tr> <td> Sample preparation </td> <td>Re-crystallisation from solvent: Ethanol  petroleum ether</td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD  2023)</td> </tr> </tbody> </table>   File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. <table> <tbody> <tr> <td> Image folders </td> <td> .frames/xxx.rodhypix </td> </tr> <tr> <td> Image format </td> <td> .rodhypix (Rigaku proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240063_2.par ./pgw240063_2.run   Crystal Images: ./movie/ </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

RODIN X-ray Diffraction Data 2360287

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/">CCDC website</a>, as well as in the following article: <a title="DOI URL" href="https://doi.org/10.1021/acs.jchemed.4c00797">https://doi.org/10.1021/acs.jchemed.4c00797</a> RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images for 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile (R polymorph) collected using Bruker instrumentation. A final structure solution for this data can be found in the CSD.  This data is part of a collection of measurements of different polymorphs of 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile; images for Y polymorph using Bruker instrumentation (10.5281/zenodo.11960251) are also available, as well as ON polymorph (10.5281/zenodo.11923793) and Y polymorph (10.5281/zenodo.11922803) and R polymorph (10.5281/zenodo.11921904) using Rigaku instrumentation. The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td>  Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240057</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360287</td> </tr> <tr> <td> CSD Refcode </td> <td> QAXMEH88 </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>three-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td>Bruker D8 Venture</td> </tr> <tr> <td> Instrument manufacturer </td> <td>Bruker</td> </tr> <tr> <td> Detector </td> <td>Bruker Photon II area detector</td> </tr> <tr> <td> Detector type </td> <td>Hybrid area detector</td> </tr> <tr> <td> X-ray source </td> <td>microfocus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td>Incoatec microfocus 3.0 (cu) X-ray Source</td> </tr> <tr> <td> X-ray monochromator </td> <td>mirror optics</td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>CuK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>1.54178</td> </tr> <tr> <td> Collection temperature (K) </td> <td>150.0(2)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile</td> </tr> <tr> <td> Chemical formula </td> <td>C12 H9 N3 O2 S</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.22</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.14</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.11</td> </tr> <tr> <td> Crystal colour </td> <td>red</td> </tr> <tr> <td> Crystal habit </td> <td>prism</td> </tr> <tr> <td> Sample preparation </td> <td> Crystal grown using ENaCt method with dichloroethane solvent.  </td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>Bruker Instrument Service v6.2.6</td> </tr> </tbody> </table>   File information <table> <tbody> <tr> <td> Image folders </td> <td> .\xxx.sfrm </td> </tr> <tr> <td> Image format </td> <td> .sfrm (Bruker proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> Crystal Images: ./pgw240057.vzs </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

RODIN X-ray Diffraction Data 2360260

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article:  J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a>   RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images of Indomethacin. A final structure solution for this data can be found in the CSD. Other measurements of Indomethacin are available using Bruker instrumentation (10.5281/zenodo.11964555) and STOE instrumentation (10.5281/zenodo.12568784). The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td> Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240005</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360260</td> </tr> <tr> <td> CSD Refcode </td> <td> INDMET12 </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>four-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td>XtaLAB Synergy  Single source at home/near  HyPix-Arc 100</td> </tr> <tr> <td> Instrument manufacturer </td> <td> Rigaku </td> </tr> <tr> <td> Detector </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> Detector type </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> X-ray source </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> X-ray monochromator </td> <td>graphite</td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>CuK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>1.54184</td> </tr> <tr> <td> Collection temperature (K) </td> <td>150.0(2)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>Indomethacin</td> </tr> <tr> <td> Chemical formula </td> <td>C19 H16 Cl N O4</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.11</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.1</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.05</td> </tr> <tr> <td> Crystal colour </td> <td>colourless</td> </tr> <tr> <td> Crystal habit </td> <td>prism</td> </tr> <tr> <td> Sample preparation </td> <td>Re-crystallisation from solvent: Acetonitrile</td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD  2023)</td> </tr> </tbody> </table>   File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. <table> <tbody> <tr> <td> Image folders </td> <td> .frames/xxx.rodhypix </td> </tr> <tr> <td> Image format </td> <td> .rodhypix (Rigaku proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240005.par ./pgw240005.run   Crystal Images: ./movie/ </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

RODIN X-ray Diffraction Data 2360269

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article:  J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a>   RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images for L-alanine collected with Mo X-ray wavelength. This data is part of a collection of measurements of the same crystal, collected using different collection strategies. Measurements were also made using Cu X-ray wavelength with a constant (10.5281/zenodo.11657676) or variable (10.5281/zenodo.11657829) frame exposure time. Other measurements of L-alanine (using different crystals) are available using Bruker instrumentation (10.5281/zenodo.11958481), STOE instrumentation (10.5281/zenodo.12568551) and synchrotron radiation at Diamond Light Source (10.5281/zenodo.11946282). A final structure solution for this data can be found in the CSD. The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td>  Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240033_mo</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360269</td> </tr> <tr> <td> CSD Refcode </td> <td> LALNIN95 </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>four-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td>XtaLAB Synergy  Dualflex  HyPix-Arc 100</td> </tr> <tr> <td> Instrument manufacturer </td> <td>Rigaku</td> </tr> <tr> <td> Detector </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> Detector type </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> X-ray source </td> <td>micro-focus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td>PhotonJet (Mo) X-ray Source</td> </tr> <tr> <td> X-ray monochromator </td> <td>mirror</td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>MoK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>0.71073</td> </tr> <tr> <td> Collection temperature (K) </td> <td>150.0(2)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>L-alanine</td> </tr> <tr> <td> Chemical formula </td> <td>C3 H7 N O2</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.17</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.1</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.05</td> </tr> <tr> <td> Crystal colour </td> <td>colourless</td> </tr> <tr> <td> Crystal habit </td> <td>prism</td> </tr> <tr> <td> Sample preparation </td> <td>As purchased, without need for recrystallisation</td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD  2023)</td> </tr> </tbody> </table>   File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. <table> <tbody> <tr> <td> Image folders </td> <td> .frames/xxx.rodhypix </td> </tr> <tr> <td> Image format </td> <td> .rodhypix (Rigaku proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240033_mo.par ./pgw240033_mo.run   Crystal Images: ./movie/ </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

RODIN X-ray Diffraction Data 2360275

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article: J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a>   RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images of Hexacarbonyl tungsten. This data is part of a collection of measurements of the same crystal, collected using different collection strategies. Measurements were also made using molybdenum radiation (10.5281/zenodo.11926636) and copper radiation with a shorter frame exposure time (10.5281/zenodo.11925164). A final structure solution for this data can be found in the CSD. The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td>  Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240043_cu_2_2</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360275</td> </tr> <tr> <td> CSD Refcode </td> <td> KOVSOD05 </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>four-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td>XtaLAB Synergy  Dualflex  HyPix-Arc 100</td> </tr> <tr> <td> Instrument manufacturer </td> <td>Rigaku</td> </tr> <tr> <td> Detector </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> Detector type </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> X-ray source </td> <td>micro-focus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td>PhotonJet (Cu) X-ray Source</td> </tr> <tr> <td> X-ray monochromator </td> <td>mirror</td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>CuK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>1.54184</td> </tr> <tr> <td> Collection temperature (K) </td> <td>150.0(2)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>Hexacarbonyl tungsten</td> </tr> <tr> <td> Chemical formula </td> <td>C6 O6 W</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.12</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.1</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.08</td> </tr> <tr> <td> Crystal colour </td> <td>colourless</td> </tr> <tr> <td> Crystal habit </td> <td>prism</td> </tr> <tr> <td> Sample preparation </td> <td>Re-crystallisation from solvent: Hexane</td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD  2023)</td> </tr> </tbody> </table>   File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. <table> <tbody> <tr> <td> Image folders </td> <td> .frames/xxx.rodhypix </td> </tr> <tr> <td> Image format </td> <td> .rodhypix (Rigaku proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240043_cu_2_2.par ./pgw240043_cu_2_2.run   Crystal Images: ./movie/ </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

RODIN X-ray Diffraction Data 2360268

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article:  J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a>   RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images of L-alanine using Cu X-ray wavelength with a constant frame exposure time. Measurements were also made using Cu X-ray wavelength with a variable (10.5281/zenodo.11657829) frame exposure time and Mo X-ray wavelength (10.5281/zenodo.11657765). Additonal measurements of L-alanine are avaialbe using Bruker instrumentation (10.5281/zenodo.11958481), STOE instrumentation (10.5281/zenodo.12568551) and synchrotron radiation at Diamond Light Source (10.5281/zenodo.11946282). A final structure solution for this data can be found in the CSD. The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td>  Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240033_cu_1</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360268</td> </tr> <tr> <td> CSD Refcode </td> <td> LALNIN94 </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>four-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td>XtaLAB Synergy  Dualflex  HyPix-Arc 100</td> </tr> <tr> <td> Instrument manufacturer </td> <td>Rigaku</td> </tr> <tr> <td> Detector </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> Detector type </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> X-ray source </td> <td>micro-focus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td>PhotonJet (Cu) X-ray Source</td> </tr> <tr> <td> X-ray monochromator </td> <td>mirror</td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>CuK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>1.54184</td> </tr> <tr> <td> Collection temperature (K) </td> <td>150.0(2)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>L-alanine</td> </tr> <tr> <td> Chemical formula </td> <td>C3 H7 N O2</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.17</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.1</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.05</td> </tr> <tr> <td> Crystal colour </td> <td>colourless</td> </tr> <tr> <td> Crystal habit </td> <td>prism</td> </tr> <tr> <td> Sample preparation </td> <td>As purchased, without need for recrystallisation</td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD  2023)</td> </tr> </tbody> </table>   File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. <table> <tbody> <tr> <td> Image folders </td> <td> .frames/xxx.rodhypix </td> </tr> <tr> <td> Image format </td> <td> .rodhypix (Rigaku proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240033_cu_1.par ./pgw240033_cu_1.run   Crystal Images: ./movie/ </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

RODIN X-ray Diffraction Data 2360270

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article:  J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a>   RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images for L-alanine collected using Cu X-ray wavelength with a variable frame exposure time. This data is part of a collection of measurements of the same crystal, collected using different collection strategies. Measurements were also made using Cu X-ray wavelength with a constant (10.5281/zenodo.11657676) frame exposure time and Mo X-ray wavelength (10.5281/zenodo.11657765). Additonal measurements of L-alanine are avaialbe using Bruker instrumentation (10.5281/zenodo.11958481), STOE instrumentation (10.5281/zenodo.12568551) and synchrotron radiation at Diamond Light Source (10.5281/zenodo.11946282).   A final structure solution for this data can be found in the CSD. The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td>  Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240033_cu_2</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360270</td> </tr> <tr> <td> CSD Refcode </td> <td> LALNIN96 </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>four-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td> XtaLAB Synergy  Single source at home/near  HyPix-Arc 100 </td> </tr> <tr> <td> Instrument manufacturer </td> <td> Rigaku </td> </tr> <tr> <td> Detector </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> Detector type </td> <td> HyPix-Arc 100 </td> </tr> <tr> <td> X-ray source </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td> Enhance (Cu) X-ray Source </td> </tr> <tr> <td> X-ray monochromator </td> <td> graphite </td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>CuK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>1.54184</td> </tr> <tr> <td> Collection temperature (K) </td> <td>150.0(2)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>L-alanine</td> </tr> <tr> <td> Chemical formula </td> <td>C3 H7 N O2</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.17</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.1</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.05</td> </tr> <tr> <td> Crystal colour </td> <td>colourless</td> </tr> <tr> <td> Crystal habit </td> <td>prism</td> </tr> <tr> <td> Sample preparation </td> <td>As purchased, without need for recrystallisation</td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD  2023)</td> </tr> </tbody> </table>   File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. <table> <tbody> <tr> <td> Image folders </td> <td> .frames/xxx.rodhypix </td> </tr> <tr> <td> Image format </td> <td> .rodhypix (Rigaku proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240033_cu_2.par ./pgw240033_cu_2.run   Crystal Images: ./movie/ </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

RODIN X-ray Diffraction Data 2360276

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article:  J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a>   RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images of Hexacarbonyl tungsten, collected using Mo radiation. This data is part of a collection of measurements of the same crystal, collected using different collection strategies. Measurements were also made using copper radiation with two different frame exposure times; shorter (10.5281/zenodo.11925164) and longer (10.5281/zenodo.11925895). A final structure solution for this data can be found in the CSD. The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td>  Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240043_mo_2</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360276</td> </tr> <tr> <td> CSD Refcode </td> <td> KOVSOD06 </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>four-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td> XtaLAB Synergy  Dualflex  HyPix-Arc 100 </td> </tr> <tr> <td> Instrument manufacturer </td> <td>Rigaku</td> </tr> <tr> <td> Detector </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> Detector type </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> X-ray source </td> <td>micro-focus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td>PhotonJet (Mo) X-ray Source</td> </tr> <tr> <td> X-ray monochromator </td> <td>mirror</td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>MoK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>0.71073</td> </tr> <tr> <td> Collection temperature (K) </td> <td>149.98(10)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>Hexacarbonyl tungsten</td> </tr> <tr> <td> Chemical formula </td> <td>C6 O6 W</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.12</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.1</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.08</td> </tr> <tr> <td> Crystal colour </td> <td>colourless</td> </tr> <tr> <td> Crystal habit </td> <td>prism</td> </tr> <tr> <td> Sample preparation </td> <td>Re-crystallisation from solvent: Hexane</td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD  2023)</td> </tr> </tbody> </table>   File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. <table> <tbody> <tr> <td> Image folders </td> <td> .frames/xxx.rodhypix </td> </tr> <tr> <td> Image format </td> <td> .rodhypix (Rigaku proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240043_mo_2.par ./pgw240043_mo_2.run   Crystal Images: ./movie/ </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

RODIN X-ray Diffraction Data 2360274

This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a>, as well as in the following article:  J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797">10.1021/acs.jchemed.4c00797</a>   RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license.  The zip file contains X-ray diffraction images of Hexacarbonyl tungsten. This data is part of a collection of measurements of the same crystal, collected using different collection strategies. Measurements were also made using molybdenum radiation (10.5281/zenodo.11926636) and copper radiation with a longer frame exposure time (10.5281/zenodo.11925895). A final structure solution for this data can be found in the CSD.  The tables below summarise the data collection parameters for the experiment.   General information <table> <tbody> <tr> <td> Project </td> <td> Resource of Diffraction Images Newcastle (RODIN) </td> </tr> <tr> <td> Collection Site </td> <td>  Newcastle University, UK </td> </tr> <tr> <td> Sample Label </td> <td>pgw240043_cu_2_1</td> </tr> <tr> <td> Linked CCDC number </td> <td>2360274</td> </tr> <tr> <td> CSD Refcode </td> <td> KOVSOD04 </td> </tr> </tbody> </table>   Instrument information <table> <tbody> <tr> <td> Instrument </td> <td>four-circle diffractometer</td> </tr> <tr> <td> Instrument type </td> <td> XtaLAB Synergy  Dualflex  HyPix-Arc 100 </td> </tr> <tr> <td> Instrument manufacturer </td> <td>Rigaku</td> </tr> <tr> <td> Detector </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> Detector type </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> X-ray source </td> <td>micro-focus sealed X-ray tube</td> </tr> <tr> <td> X-ray source type </td> <td>PhotonJet (Cu) X-ray Source</td> </tr> <tr> <td> X-ray monochromator </td> <td>mirror</td> </tr> </tbody> </table>   Experimental information <table> <tbody> <tr> <td> Collection probe </td> <td>x-ray</td> </tr> <tr> <td> Radiation type </td> <td>CuK\a</td> </tr> <tr> <td> Wavelength (Å) </td> <td>1.54184</td> </tr> <tr> <td> Collection temperature (K) </td> <td>150.0(2)</td> </tr> <tr> <td> Collection pressure </td> <td> Sample was collected at atmospheric pressure </td> </tr> </tbody> </table>   Crystal information <table> <tbody> <tr> <td> Chemical name </td> <td>Hexacarbonyl tungsten</td> </tr> <tr> <td> Chemical formula </td> <td>C6 O6 W</td> </tr> <tr> <td> Crystal max size (mm) </td> <td>0.12</td> </tr> <tr> <td> Crystal mid size (mm) </td> <td>0.1</td> </tr> <tr> <td> Crystal min size (mm) </td> <td>0.08</td> </tr> <tr> <td> Crystal colour </td> <td>colourless</td> </tr> <tr> <td> Crystal habit </td> <td>prism</td> </tr> <tr> <td> Sample preparation </td> <td>Re-crystallisation from solvent: Hexane</td> </tr> </tbody> </table>   Software information <table> <tbody> <tr> <td> Software for data collection </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD  2023)</td> </tr> </tbody> </table>   File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. <table> <tbody> <tr> <td> Image folders </td> <td> .frames/xxx.rodhypix </td> </tr> <tr> <td> Image format </td> <td> .rodhypix (Rigaku proprietary image format) </td> </tr> <tr> <td> Additional files </td> <td> CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240043_cu_2_1.par ./pgw240043_cu_2_1.run   Crystal Images: ./movie/ </td> </tr> </tbody> </table>

opencc-by-4.0Jun 2024View details →

zenodo40/100

Single crystal X-ray diffraction data for Rhizobium radiobacter N-carbamoyl-beta-alanine amidohydrolase

Single crystal X-ray diffraction data for Rhizobium radiobacter N-carbamoyl-beta-alanine amidohydrolase collected from crystals produced as below: Purified recombinant RrCβAA was concentrated to 15 mg/mL using a 10 kDa MWCO centrifugal concentrator (Vivaspin) and subjected to sitting drop vapor diffusion crystallization screening with commercial screens from Molecular Dimensions and Hampton Research. Drops of 100 nL protein plus 100 nL well solution were set up against wells containing 70 L of crystallisation solutions. After two weeks crystals were found in xxx condition. An optimisation screen based on this condition was set up in 24 well plates by varying the PEG1500 concentration and MMT buffer pH. Drops of 1 μL protein and 1 μL well solution were set up on plastic cover slips over wells containing 1 ml crystallisation solution. Crystals grew in a well solution containing 23 % (w/v) PEG1500 and 100 mM MMT pH 6.0. Crystals were harvested with a LithoLoop (Molecular Dimensions Limited) and transferred to a cryoprotection solution of well solution supplemented with 50 % PEG400. Cryoprotected crystals were flash cooled in liquid nitrogen.

opencc-by-4.0Nov 2022View details →

zenodo40/100

Raw Data: Magnetostrictive FeCoSiB coated ZnO Microstructures by Bragg Coherent X-Ray Diffraction Imaging

Five sets of raw data from (Fe90Co10)78Si12B10 coated ZnO microstructure (rod) investigated by Bragg coherent X-ray diffraction imaging. FeCoSiB is a magnetostrictive alloy, thus a changing strain is expected for applied magnetic fields. Included is data from the same spatial positions along the c-axis of the ZnO rod at five different magnetic flux densities [0, 4.4, 5.6, 9.1, 13.2]/mT. Futher on called P1 to P5. For each position there is a .nxs file of a rocking scan around the {0001} Bragg reflection, collected by a 2D detector and other recorded values, e.g. motor positions, counter values.

opencc-by-4.0Sep 2023View details →

dryad36/100

Data from: Visualizing mineralization processes and fossil anatomy using synchronous synchrotron X-ray fluorescence and X-ray diffraction mapping

Fossils, including those that occasionally preserve decay-prone soft-tissues, are mostly made of minerals. Accessing their chemical composition provides unique insight into their past biology and/or the mechanisms by which they preserve, leading to a series of developments in chemical and elemental imaging. However, the mineral composition of fossils, particularly where soft-tissues are preserved, is often only inferred indirectly from elemental data, while X-ray diffraction that specifically provides phase identification received little attention. Here, we show the use of synchrotron radiation to generate not only X-ray fluorescence elemental maps of a fossil, but also mineralogical maps in transmission geometry using a two-dimensional area detector placed behind the fossil. This innovative approach was applied to millimetre-thick cross-sections prepared through three-dimensionally preserved fossils, as well as to compressed fossils. It identifies and maps mineral phases and their distribution at the microscale over centimetre-sized areas, benefitting from the elemental information collected synchronously, and further informs on texture (preferential orientation), crystallites size and local strain. Probing such crystallographic information is instrumental in defining mineralization sequences, reconstructing the fossilization environment and constraining preservation biases. Similarly, this approach could potentially provide new knowledge on other (bio)mineralization processes in environmental sciences. We also illustrate that mineralogical contrasts between fossil tissues and/or the encasing sedimentary matrix can be used to visualize hidden anatomies in fossils.

opencc-zeroAug 2020View details →

zenodo36/100

Low dose, high multiplicity thermolysin X-ray diffraction data from Diamond Light Source beamline I03

Low dose, high multiplicity X-ray diffraction data recorded from a thermolysin crystal prepared according to standard protocols as part of ongoing research. The data were recorded with low transmission to ensure minimal radiation damage, with the side-effect that the individual reflections are exceedingly weak even at low resolution, and the majority of background pixels have no counts.

opencc-by-4.0Apr 2016View details →

zenodo36/100

Single crystal X-ray diffraction data for Hoch_3836 (1-98)

Single crystal X-ray diffraction data for Hoch_3836 (1-987) related to PDBID: 5N5F Data collected at Diamond Light Source, UK.

opencc-by-4.0Feb 2017View details →

ScienceDex guides

Understand access before you commit

These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.

Compare curated datasets

Allen Brain Atlas

Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.

allen-brain-atlas

neuroscienceopenDocumentation, web resources, and API references are available online.

Last verified 2026-04-30Open record

Annotated Behaviour and Observability Dataset (ABODe)

ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.

abode-home-cage

behavioral-neuroscienceopenThe DataShare record exposes download links for annotations, documentation, license text, and the zipped per-snippet data directory.

Last verified 2026-04-30Open record

DANDI Archive for NWB datasets

DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.

dandi-nwb

electrophysiologyopenPublished Dandiset metadata and archive endpoints are available through the production DANDI API.

Last verified 2026-04-30Open record

International Brain Laboratory public data

The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.

ibl

behavioral-neuroscienceopenPublic sessions can be searched and loaded from the IBL public data server through ONE.

Last verified 2026-04-29Open record

OpenNeuro

OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.

openneuro

neuroscienceopenPublished datasets are available on demand over the internet.

Last verified 2026-04-29Open record