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226 results for “x-ray diffraction”
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>
Synchrotron X-ray Diffraction Results - Measuring Bulk Crystallographic Texture from Differently-Orientated Ti-6Al-4V Samples
<p>A dataset of crystallographic texture results for both α (hexagonal close packed, hcp) and β (body-centred cubic, bcc) phases, measured from six differently orientated Ti-6Al-4V (Ti-64) samples, using two different analysis techniques of synchrotron X-ray diffraction (SXRD) data. The texture results are produced from two refinement methods for fitting intensities from SXRD pattern images; an established Rietveld refinement method using the software package <a href="http://maud.radiographema.eu">MAUD (Materials Analysis Using Diffraction)</a> and a new Fourier-based peak fitting method from the <a href="https://pypi.org/project/continuous-peak-fit/">Continuous-Peak-Fit</a> Python package. The texture results were also compared with electron backscatter diffraction (EBSD) measurements from a single sample orientation. The SXRD and EBSD textures were analysed using <a href="https://mtex-toolbox.github.io">MTEX</a> to enable a direct comparison of the pole figures, orientation distribution functions (ODFs) and numerical values for the texture indices. The SXRD texture is calculated from each of the six different sample orientations, a combination of the six sample orientations, and in a batch processing method for calculating spatially-resolved texture variation from 387 individual X-Y stage-scan SXRD measurements across one of the samples. The texture variation measured using stage-scan SXRD is directly compared with EBSD, by splitting up the EBSD map into an equivalent grid matrix using an automated script in MTEX.</p> <p><strong>Material </strong></p> <p>The Ti-64 material used in this study was pre-rolled to 87.5% reduction at 915ºC and then air-cooled to develop a characteristic texture. The run numbers from the experiment reference six different sample orientations, according to their alignment with the original rolling directions (RD – rolling direction, TD – transverse direction, ND – normal direction), and alignment with the horizontal (X) and vertical (Y) axes of the synchrotron detector.</p> <p><strong>MAUD / MTEX Analysis</strong></p> <p>The α and β phase texture for each of the six different sample orientations was calculated using MAUD, included in this <a href="https://doi.org/10.5281/zenodo.7311323">analysis dataset</a>, which produced ODFs in the form of text files. The texture files were analysed in MTEX using scripts from the <a href="https://github.com/LightForm-group/MAUD-batch-analysis">MAUD-batch-analysis</a> package, for plotting of the pole figures and ODF slices, along with calculation of pole figure maxima, ODF maxima and texture indices. The same procedure was used to analyse texture from all six orientations together; using MTEX to fit a single ODF text file. And a series of ODF text files were analysed to calculate texture variation from an X-Y stage scan of Sample 1 (103845). Two different ODF resolutions of 5º and 15º were initially used to fit the texture in MAUD, with the same ODF resolution applied to analyse the data in MTEX. However, an ODF resolution of 15° was found to reproduce the most reasonable texture strength intensity values, with the closest match to the EBSD results.</p> <p><strong>Continuous-Peak-Fit / MTEX Analysis </strong></p> <p>The lattice plane intensities for 21 α and 4 β phase peaks were extracted from the Continuous-Peak-Fit analysis, included in this <a href="https://doi.org/10.5281/zenodo.7311323">analysis dataset</a>, and saved as text files in the form of pole figures. The lattice intensity text files were analysed in MTEX using scripts from the <a href="https://github.com/LightForm-group/continuous-peak-fit-analysis">continuous-peak-fit-analysis</a> package, to plot pole figures and ODF slices, and to calculate pole figure maxima, ODF maxima and texture indices. The same procedure was used to analyse texture from all six orientations together, along with combinations of different sample orientations, by fitting combined lattice intensity text files in MTEX. And a series of lattice intensity text files were analysed to calculate texture variation from the X-Y stage scan of Sample 1 (103845). Lattice plane intensity distributions which had been normalised to a Ti-64 powder sample measurement were also analysed, to see if this had any effect on the texture intensities. Nevertheless, the powder-corrected texture was found to exactly match the raw intensity measurements. Three different ODF resolutions of 5º, 10º and 15º were initially used to fit the texture in MTEX. However, a kernel half-width of 10° was found to produce optimal data fitting, for highly accurate texture strength intensity values.</p> <p><strong>EBSD / MTEX Analysis </strong></p> <p>The indexed α-phase EBSD measurements were recorded over an area of around 100 mm<sup>2</sup>, with an equivalent sized map of β-phase orientations reconstructed from the data. Both the α and the β phase maps were analysed using the <a href="https://github.com/LightForm-group/MTEX-texture-block-analysis">MTEX-texture-block-analysis</a> package, which was used to split up the map into 387 individual square sections, with equivalent dimensions to the SXRD stage-scan measurement grid. For each of the 387 sections, MTEX was used to plot pole figures and ODF slices, and to calculate pole figure maxima, ODF maxima and texture indices.</p> <p><strong>Texture Variation Comparison</strong></p> <p>The texture values calculated from the SXRD stage scan measurements, with the two analysis methods, were used for a direct comparison with the texture variation recorded using EBSD. This analysis was recorded in the <a href="https://github.com/LightForm-group/texture-strength-comparison">texture-strength-comparison</a> package. The results show differences in texture variation across the piece depending on the method used to analyse the SXRD data. The Continuous-Peak-Fit analysis method shows the closest match with EBSD, producing clear texture intensity spikes for the different α and β lattice plane pole figure intensities, ODF maxima and texture indices, at the centre of the piece. The results were also used to develop SXRD maps showing the distribution of texture intensities across the sample.</p> <p><strong>Metadata </strong></p> <p>An accompanying YAML text file contains associated processing metadata for the SXRD and EBSD analyses, recording information about the different packages used to process the data, along with details about the different files contained within this results dataset.</p>
Single crystal X-ray diffraction data for Rhizobium radiobacter N-carbamoyl-beta-alanine amidohydrolase
<p>Single crystal X-ray diffraction data for Rhizobium radiobacter N-carbamoyl-beta-alanine amidohydrolase collected from crystals produced as below:</p> <p>Purified recombinant RrCβAA was concentrated to 15 mg/mL using a 10 kDa MWCO centrifugal concentrator (Vivaspin) and subjected to sitting drop vapor diffusion crystallization screening with commercial screens from Molecular Dimensions and Hampton Research. Drops of 100 nL protein plus 100 nL well solution were set up against wells containing 70 L of crystallisation solutions. After two weeks crystals were found in xxx condition. An optimisation screen based on this condition was set up in 24 well plates by varying the PEG1500 concentration and MMT buffer pH. Drops of 1 μL protein and 1 μL well solution were set up on plastic cover slips over wells containing 1 ml crystallisation solution. Crystals grew in a well solution containing 23 % (w/v) PEG1500 and 100 mM MMT pH 6.0. Crystals were harvested with a LithoLoop (Molecular Dimensions Limited) and transferred to a cryoprotection solution of well solution supplemented with 50 % PEG400. Cryoprotected crystals were flash cooled in liquid nitrogen. </p>
ScienceDex guides
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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.