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666 results for “Diffraction”
RODIN X-ray Diffraction Data 2360259
<p>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 <span>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></span>, as well as in the following article: </p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>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. </p> <p>The zip file contains X-ray diffraction images of L-cysteine. A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td> <p> pgw240004</p> </td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360259</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>LCYSTN37</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td> <p>Rigaku</p> </td> </tr> <tr> <td> <p>Detector</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>L-cysteine</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C3 H7 N O2 S</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.27</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.07</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.05</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>block</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td> <p>As purchased, without need for recrystallisation</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240004.par</p> <p>./pgw240004.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table> <p> </p>
RODIN X-ray Diffraction Data 2360263
<p>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 <span>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></span>, as well as in the following article: </p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>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. </p> <p>The zip file contains X-ray diffraction images of Bis(diphenylphosphino)ferrocene dichloropalladium (II) dichloromethane solvate. A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240019</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360263</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>CEFWIT02</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td> <p>XtaLAB Synergy Single source at home/near HyPix-Arc 100</p> </td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td> <p>Rigaku</p> </td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td> <p>HyPix-Arc 100</p> </td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td> <p>Enhance (Cu) X-ray Source</p> </td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td> <p>graphite</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Bis(diphenylphosphino)ferrocene dichloropalladium (II) dichloromethane solvate</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C35 H29 Cl5 Fe P2 Pd</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.11</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.08</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.02</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>orange</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Chloroform</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240019.par</p> <p>./pgw240019.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table> <p> </p>
RODIN X-ray Diffraction Data 2360267
<p>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 <span>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></span>, as well as in the following article: </p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>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. </p> <p>The zip file contains X-ray diffraction images of Triphenylphosphine oxide. A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240031</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360267</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>TPEPHO30</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Rigaku</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Triphenylphosphine oxide</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C18 H15 O P</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.25</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.1</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.02</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>plate</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Chloroform</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240031.par</p> <p>./pgw240031.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360266
<p>This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be <span>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></span>, as well as in the following article: </p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>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. </p> <p>The zip file contains X-ray diffraction images of Sodium acetate trihydrate. A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240028</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360266</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>NAACET09</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Rigaku</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Sodium acetate trihydrate</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C2 H9 Na O5</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.12</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.11</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.11</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>block</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Methanol</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240028.par</p> <p>./pgw240028.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360265
<p>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 <span>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></span>, as well as in the following article: </p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>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. </p> <p>The zip file contains X-ray diffraction images of Urea. A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240026</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360265</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>UREAXX73</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td> <p>Rigaku</p> </td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Urea</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C H4 N2 O</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.08</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.08</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.06</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>block</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Methanol</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240026.par</p> <p>./pgw240026.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360264
<p>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 <span>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></span>, as well as in the following article: </p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>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. </p> <p>The zip file contains X-ray diffraction images of Benzophenone. A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240020</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360264</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>BPHENO22</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Rigaku</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Benzophenone</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C13 H10 O</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.12</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.11</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.07</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>block</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Methanol</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240020.par</p> <p>./pgw240020.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360277
<p>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: <span> </span></p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>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. </p> <p>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.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p>Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240045_2</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360277</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>REBFUZ01</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Rigaku</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Bis(triphenylphosphine oxide)-tris(phenol)</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C54 H48 O5 P2</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.19</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.04</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.03</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Methanol</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240045_2.par</p> <p>./pgw240045_2.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360280
<p>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</p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>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. </p> <p>The zip file contains X-ray diffraction images of Tetrathiafulvalene. A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240047</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360280</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>BDTOLE15</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Rigaku</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Tetrathiafulvalene</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C6 H4 S4</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.21</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.06</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.02</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>yellow</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>plank</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Chloroform</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240047.par</p> <p>./pgw240047.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360281
<p>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: </p> <p>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> </p> <p>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. </p> <p>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.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p>Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240048</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360281</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>CUAQAC37</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Rigaku</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Copper acetate monohydrate</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C8 H16 Cu2 O10</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.11</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.07</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.05</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>blue</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>block</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Water</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240048.par</p> <p>./pgw240048.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360261
<p>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: <span> </span></p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>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. </p> <p>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.</p> <p>Other measurements for 7,7,8,8 -tetracyanoquinodimethanide are available using Bruker instrumentation (10.5281/zenodo.12568659) and STOE instrumentation (10.5281/zenodo.12568659).</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240006</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360261</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>TCYQME12 </p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td> <p>Rigaku</p> </td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>7,7,8,8 -tetracyanoquinodimethanide</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C12 H4 N4</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.17</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.1</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.09</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>green</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Acetonitrile</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240006.par</p> <p>./pgw240006.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360295 and 2360296
<p>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: </p> <p>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> </p> <p>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. </p> <p>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.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240064</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360295</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>BZANIL05, BZANIL06</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Rigaku</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Benzanilide</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C13 H11 N O</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.19</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.07</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.04</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Methanol</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240064.par</p> <p>./pgw240064.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360294
<p>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: </p> <p>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> </p> <p>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. </p> <p>The zip file contains X-ray diffraction images of Aspirin. A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p>Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240063_2</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360294</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>ACSALA38</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Rigaku</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Aspirin</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C9 H8 O4</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.18</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.06</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.02</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>plate</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Ethanol petroleum ether</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240063_2.par</p> <p>./pgw240063_2.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360287
<p>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></p> <p>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. </p> <p>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. </p> <p>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.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240057</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360287</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>QAXMEH88</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>three-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>Bruker D8 Venture</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Bruker</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Bruker Photon II area detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>Hybrid area detector</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>microfocus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Incoatec microfocus 3.0 (cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>mirror optics</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54178</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C12 H9 N3 O2 S</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.22</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.14</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.11</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>red</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td> <p>Crystal grown using ENaCt method with dichloroethane solvent. </p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>Bruker Instrument Service v6.2.6</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.\xxx.sfrm</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.sfrm (Bruker proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>Crystal Images:</p> <p>./pgw240057.vzs</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360260
<p>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: <span> </span></p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>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. </p> <p>The zip file contains X-ray diffraction images of Indomethacin. A final structure solution for this data can be found in the CSD.</p> <p>Other measurements of Indomethacin are available using Bruker instrumentation (10.5281/zenodo.11964555) and STOE instrumentation (10.5281/zenodo.12568784).</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p>Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240005</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360260</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>INDMET12</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td> <p>Rigaku</p> </td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Indomethacin</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C19 H16 Cl N O4</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.11</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.1</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.05</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Acetonitrile</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240005.par</p> <p>./pgw240005.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360269
<p>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 <span>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></span>, as well as in the following article: </p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>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. </p> <p>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).</p> <p>A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240033_mo</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360269</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>LALNIN95</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Dualflex HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Rigaku</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>micro-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>PhotonJet (Mo) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>mirror</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>MoK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>0.71073</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>L-alanine</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C3 H7 N O2</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.17</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.1</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.05</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>As purchased, without need for recrystallisation</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240033_mo.par</p> <p>./pgw240033_mo.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360275
<p>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 <span>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></span>, as well as in the following article:</p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>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. </p> <p>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).</p> <p>A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240043_cu_2_2</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360275</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>KOVSOD05</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Dualflex HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Rigaku</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>micro-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>PhotonJet (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>mirror</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Hexacarbonyl tungsten</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C6 O6 W</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.12</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.1</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.08</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Hexane</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240043_cu_2_2.par</p> <p>./pgw240043_cu_2_2.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360268
<p>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: </p> <p>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> </p> <p>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. </p> <p>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).</p> <p>A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240033_cu_1</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360268</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>LALNIN94</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>XtaLAB Synergy Dualflex HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Rigaku</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>micro-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>PhotonJet (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>mirror</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>L-alanine</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C3 H7 N O2</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.17</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.1</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.05</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>As purchased, without need for recrystallisation</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240033_cu_1.par</p> <p>./pgw240033_cu_1.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360270
<p>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: </p> <p>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> </p> <p>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. </p> <p>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).</p> <p> </p> <p>A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240033_cu_2</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360270</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>LALNIN96</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td> <p>XtaLAB Synergy Single source at home/near HyPix-Arc 100</p> </td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td> <p>Rigaku</p> </td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td> <p>HyPix-Arc 100</p> </td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td> <p>Enhance (Cu) X-ray Source</p> </td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td> <p>graphite</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>L-alanine</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C3 H7 N O2</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.17</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.1</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.05</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>As purchased, without need for recrystallisation</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240033_cu_2.par</p> <p>./pgw240033_cu_2.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360276
<p>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 <span>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></span>, as well as in the following article: </p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>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. </p> <p>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).</p> <p>A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240043_mo_2</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360276</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>KOVSOD06</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td> <p>XtaLAB Synergy Dualflex HyPix-Arc 100</p> </td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Rigaku</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>micro-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>PhotonJet (Mo) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>mirror</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>MoK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>0.71073</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>149.98(10)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Hexacarbonyl tungsten</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C6 O6 W</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.12</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.1</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.08</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Hexane</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240043_mo_2.par</p> <p>./pgw240043_mo_2.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360274
<p>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 <span>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></span>, as well as in the following article: </p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>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. </p> <p>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).</p> <p>A final structure solution for this data can be found in the CSD. </p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240043_cu_2_1</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360274</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>KOVSOD04</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td> <p>XtaLAB Synergy Dualflex HyPix-Arc 100</p> </td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Rigaku</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>micro-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>PhotonJet (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>mirror</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Hexacarbonyl tungsten</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C6 O6 W</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.12</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.1</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.08</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Hexane</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>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’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240043_cu_2_1.par</p> <p>./pgw240043_cu_2_1.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
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DANDI Archive for NWB datasets
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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.
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.