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226 results for “x-ray diffraction”
RODIN X-ray Diffraction Data 2360285
<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 websit</a>e, 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 L-alanine using Bruker instrumentation. A final structure solution for this data can be found in the CSD.</p> <p>Other measurements for L-alanine are available using a Rigaku instrument and Cu X-ray radiation with a constant (10.5281/zenodo.11657676) or variable (10.5281/zenodo.11657829) frame exposure time, Mo X-ray wavelength (10.5281/zenodo.11657765), as well as measurements using STOE instrumentation (10.5281/zenodo.12568551) and synchrotron radiation at Diamond Light Source (10.5281/zenodo.11946282).</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>pgw240055</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360285</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>LALNIN97</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> <p>Bruker</p> </td> </tr> <tr> <td> <p>Detector</p> </td> <td> <p>Hybrid area detector</p> </td> </tr> <tr> <td> <p>Detector type</p> </td> <td>Bruker Photon II 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>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>0.21</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.09</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>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>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>./pgw240055.vzs</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2366176
<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: https://doi.org/10.1021/acs.jchemed.4c00797</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 7,7,8,8-tetracyanoquinodimethanide using STOE 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 Rigaku instrumentation (10.5281/zenodo.11489452) and Bruker 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> STOE, Darmstadt, Germany (measured by John Kollath)</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td> <p> 40mm</p> </td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2366176</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>TCYQME11</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>Eulerian 4-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>STOE STADIVARI</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>STOE</td> </tr> <tr> <td> <p>Detector</p> </td> <td>photon-counting detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>EIGER21MCDTE</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>AntonPaar_Cu</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>None</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>Graded multilayer 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>1.54186</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> <p> 7,7,8,8 -tetracyanoquinodimethanide</p> </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>0.12</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>0.04</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>yellow</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>block</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td> <p> Re-crystallisation from solvent: Acetonitrile</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>X-Area Pilatus3_SV 1.31.175.0 (STOE 2021)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.\xxx.xi</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.xi</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>X-AREA input files:</p> <p>./40mm.x </p> <p>Crystal Images:</p> <p>None</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360283
<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 webpage about RODIN 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>Each zip file contains X-ray diffraction images for Hexacarbonyl tungsten.</p> <ul> <li>CCDC_2360283.zip contains images in their original .cbf format.</li> <li>CCDC_2360283_c2.zip contains the .cbf images converted to .sfrm format (with a compression of 2). The images were converted using cbf_to_sfrm as described in: Johnson, N.T.; Waddell, P.G.; Clegg, W.; Probert, M.R. Remote Access Revolution: Chemical Crystallographers Enter a New Era at Diamond Light Source Beamline I19. <em>Crystals</em> <strong>2017</strong>, <em>7</em>, 360. https://doi.org/10.3390/cryst7120360. This paper also contains further information about the synchrotron data collection process, including sample loading and transport.</li> </ul> <p>Other measurements of Hexacarbonyl tungsten are available using a Rigaku instrument and Cu X-ray radiation with a constant (10.5281/zenodo.11925164) or variable (10.5281/zenodo.11925895) frame exposure time, Mo X-ray wavelength (10.5281/zenodo.11926636), as well as measurements using Bruker instrumentation (10.5281/zenodo.11965992) and STOE instrumentation (10.5281/zenodo.12568724).</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>Diamond Light Source, Beamline I19, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td> <p> pgw240051</p> </td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360283</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p><em>Awaiting Assignment</em></p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>Fixed \c 3-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>Fluid Film Devices</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Beamline I19, DLS</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Photon counting pixel array</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>Dectris Pilatus 2M</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>Synchrotron</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Undulator I19 DLS RAL</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>Silicon 111</td> </tr> <tr> <td>Diffraction orientation matrix type</td> <td>Bruker AXS Inc. convention APEX3</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>Synchrotron</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>0.6889</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>100.0(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>0.135</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.041</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.038</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: 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>GDA 8.44; generic data acquisition software</td> </tr> </tbody> </table> <p> </p> <p><strong>File information CCDC_2360283.zip</strong></p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>./xxx.cbf</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.cbf (Crystallographic Binary File (CBF))</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>DIALS input files:</p> <p>./pgw240051.run</p> <p>./pgw240051.list </p> <p> </p> <p>Crystal Images:</p> <p>None</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>File information CCDC_2360283_c2.zip</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>None</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360282
<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: <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>Each zip file contains X-ray diffraction images for L-alanine.</p> <ul> <li>CCDC_2360282.zip contains images in their original .cbf format.</li> <li>CCDC_2360282_c2.zip contains the .cbf images converted to .sfrm format (with a compression of 2). The images were converted using cbf_to_sfrm as described in: Johnson, N.T.; Waddell, P.G.; Clegg, W.; Probert, M.R. Remote Access Revolution: Chemical Crystallographers Enter a New Era at Diamond Light Source Beamline I19. <em>Crystals</em> <strong>2017</strong>, <em>7</em>, 360. https://doi.org/10.3390/cryst7120360. This paper also contains further information about the synchrotron data collection process, including sample loading and transport.</li> </ul> <p>Other measurements of L-alanine are available using a Rigaku instrument and Cu X-ray radiation with a constant (10.5281/zenodo.11657676) or variable (10.5281/zenodo.11657829) frame exposure time, Mo X-ray wavelength (10.5281/zenodo.11657765), as well as measurements using Bruker instrumentation (10.5281/zenodo.11958481) and STOE instrumentation (10.5281/zenodo.12568551).</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>Diamond Light Source, Beamline I19, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240050</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360282</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>LALNIN92</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>Fixed \c 3-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>Fluid Film Devices</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Beamline I19, DLS</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Photon counting pixel array</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>Dectris Pilatus 2M</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>Synchrotron</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Undulator I19 DLS RAL</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>Silicon 111</td> </tr> <tr> <td> <p>Diffraction orientation matrix type</p> </td> <td>Bruker AXS Inc. convention APEX3</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>Synchrotron</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>0.6889</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>100.0(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>0.102</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.039</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.028</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>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>GDA 8.44; generic data acquisition software</td> </tr> </tbody> </table> <p> </p> <p><strong>File information CCDC_2360282.zip</strong></p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>./xxx.cbf</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.cbf (Crystallographic Binary File (CBF))</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>DIALS input files:</p> <p>./pgw240050.run</p> <p>./pgw240050.list </p> <p> </p> <p>Crystal Images:</p> <p>None</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>File information CCDC_2360282_c2.zip</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>None</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2366177
<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: https://doi.org/10.1021/acs.jchemed.4c00797 </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 Hexacarbonyl tungsten collected using STOE instrumentation. A final structure solution for this data can be found in the CSD.</p> <p>Other measurements of Hexacarbonyl tungsten are available using a Rigaku instrument and Cu X-ray radiation with a constant (10.5281/zenodo.11925164) or variable (10.5281/zenodo.11925895) frame exposure time, Mo X-ray wavelength (10.5281/zenodo.11926636), as well as measurements using Bruker instrumentation (10.5281/zenodo.11965992) and synchrotron radiation at Diamond Light Source (10.5281/zenodo.11949828).</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> STOE, Darmstadt, Germany (measured by John Kollath)</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>KOVSOD06</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2366177</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>KOVSOD11</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>Eulerian 4-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>STOE STADIVARI</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>STOE</td> </tr> <tr> <td> <p>Detector</p> </td> <td>photon-counting detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>EIGER21MCDTE</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>Anton_Mo</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>None</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>Graded multilayer 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> <p>Hexacarbonyl tungsten</p> </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>0.103</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>block</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td> <p>Re-crystallisation from solvent: Hexane</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>X-Area Pilatus3_SV 1.31.175.0 (STOE 2021)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.\xxx.xi</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.xi</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>X-AREA input files:</p> <p>./KOVSOD06.x </p> <p>Crystal Images:</p> <p>None</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2366175
<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 L-alanine using STOE instrumentation. A final structure solution for this data can be found in the CSD.</p> <p>Other measurements of L-alanine are available using a Rigaku instrument and Cu X-ray radiation with a constant (10.5281/zenodo.11657676) or variable (10.5281/zenodo.11657829) frame exposure time, Mo X-ray wavelength (10.5281/zenodo.11657765), as well as measurements using Bruker instrumentation (10.5281/zenodo.11958481) and synchrotron radiation at Diamond Light Source (10.5281/zenodo.11946282). </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>STOE, Darmstadt, Germany (measured by John Kollath)</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>40mm</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2366175</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>LALNIN93</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>Eulerian 4-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>STOE STADIVARI</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>STOE</td> </tr> <tr> <td> <p>Detector</p> </td> <td>photon-counting detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>EIGER21MCDTE</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>AntonPaar_Cu</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>None</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>Graded multilayer 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>1.54186</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> <p> L-alanine</p> </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>0.2</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>0.07</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> <p> </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>X-Area Pilatus3_SV 1.31.175.0 (STOE 2021)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.\xxx.xi</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.xi</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>X-AREA input files:</p> <p>./40mm.x </p> <p>Crystal Images:</p> <p>None</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360284
<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 the 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 7,7,8,8-tetracyanoquinodimethanide. 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 Rigaku instrumentation (10.5281/zenodo.11489452) 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>pgw240054_2</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360284</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>TCYQME13</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>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>0.26</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.21</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.09</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>yellow</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>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>./pgw240054_2.vzs</p> </td> </tr> </tbody> </table>
Residual stress in 316L stainless steel benchmark additively manufactured arches determined by neutron diffraction and snychtron X-ray diffraction
<p>Residual stress data recorded as part of the EASI-STRESS project. </p> <p>The data presented is the residual stress in three orthogonal directions determined by neutron diffraction (SALSA at ILL) and synchrotron X-ray diffraction (P07 and P61A at Desy operated by Hereon and ID15A at ESRF). The data is for residual stress in a benchmark 316L stainless steel arch manufactured by laser powder bed fusion using a MetalFAB1 additive manufacturing machine. The arch is square topped with dimensions of nominally 20 mm in both the x and y direction (in plane). The overhang which creates the arch shape runs parallel to the y direction. The height of the arch is nominally 10 mm with the ligament above the over hang being of 2 mm nominal thickness. </p> <p>Data for two lines is presented: line 1 runs from the centre of the top surface (defined at the origin) down into the arch (defined as positive z direction). Line 2 runs along to the x axis at a depth of 1 mm into the arch. </p> <p>The stress-free reference used was a reference comb cut from an identically made arch.</p> <p>Different gauge volume sizes and shapes were defined at each institution, all measurement locations indicate the centre of the gauge volume during each measurement. gauge volumes were: P07 200 x 200 µm2, ~1.9 mm, P61A 150 × 150 µm2 ~2.9 mm, ID15A 200 ´ 50 µm2 ~1.7 mm, SALSA 0.6 x 0.6 x2 mm3.</p>
RODIN X-ray Diffraction Data 2360278
<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"><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 Caffeine-Glutaric acid (co-crystal). A second measurement of this compound with a different quality crystal can be found here: <a title="DOI link to measurement of alternative crystal of compound" href="10.5281/zenodo.11942335" target="_blank" rel="noopener">10.5281/zenodo.11942335</a>. 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>Repository 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>pgw240046_5</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360278</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>EXUQUJ10</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>Caffeine-Glutaric acid</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C13 H18 N4 O6</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.10</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>0.03</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>Crystal grown with ENaCt method using 2,2,2-trifluoroethanol.</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 1 1 1 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>./pgw240046_5.par</p> <p>./pgw240046_5.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2366178
<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: </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 Indomethacin collected using STOE instrumentation. A final structure solution for this data can be found in the CSD.</p> <p>Other measurements for Indomethacin are available using Bruker instrumentation (10.5281/zenodo.11964555) and Rigaku instrumentation (10.5281/zenodo.11489296).</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>Repository of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> STOE, Darmstadt, Germany (measured by John Kollath)</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>Indomethacin</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2366178</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>INDMET11</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>Eulerian 4-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>STOE STADIVARI</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>STOE</td> </tr> <tr> <td> <p>Detector</p> </td> <td>photon-counting detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>EIGER21MCDTE</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>AntonPaar_Cu</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>None</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>Graded multilayer 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>1.54186</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> <p>Indomethacin</p> </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>0.2</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>0.07</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> <p>Re-crystallisation from solvent: Acetonitrile</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>X-Area Pilatus3_SV 1.31.175.0 (STOE 2021)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.\xxx.xi</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.xi</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>X-AREA input files:</p> <p>./Indomethacin.x </p> <p>Crystal Images:</p> <p>None</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360293
<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 (S)-BINOL collected at 295K. Measurements were also taken at 150K (10.5281/zenodo.12087959), 200K (10.5281/zenodo.12088410) and 250K (10.5281/zenodo.12088808).</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>pgw240060_295</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360293</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>UKILAC11</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>295.0(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>(S)-BINOL</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C20 H14 O2</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.15</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>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: Toluene</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>./pgw240060_295.par</p> <p>./pgw240060_295.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360292
<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 (S)-BINOL collected at 250K. Measurements were also taken at 150K (10.5281/zenodo.12087959), 200K (10.5281/zenodo.12088410) and 295K (10.5281/zenodo.12089352).</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>pgw240060_250</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360292</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>UKILAC10</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>250.0(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>(S)-BINOL</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C20 H14 O2</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.15</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>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: Toluene</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>./pgw240060_250.par</p> <p>./pgw240060_250.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360290
<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 (S)-BINOL collected at 150K. This dataset is part of a collection of multiple measurements of the same crystal at different temperatures. Measurements were also taken at 200K (10.5281/zenodo.12088410), 250K (10.5281/zenodo.12088808) and 295K (10.5281/zenodo.12089352).</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>pgw240060_150</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360290</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>UKILAC08</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>(S)-BINOL</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C20 H14 O2</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.15</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>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: Toluene</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> </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>./pgw240060_150.par</p> <p>./pgw240060_150.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360273
<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 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile (ON polymorph). 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; data is also avaiable for the R polymorph (10.5281/zenodo.11921904) and Y polymorph (10.5281/zenodo.11922803), as well as R (10.5281/zenodo.11961787) and Y (10.5281/zenodo.11960251) polymorphs collected using Bruker 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>pgw240040</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360273</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>QAXMEH86</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>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>0.25</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.02</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.01</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>orange</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>needle</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td> <p>Crystal grown with ENaCt method using dimethylsulfoxide 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>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>./pgw240040.par</p> <p>./pgw240040.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360279
<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 Caffeine-Glutaric acid (co-crystal). A low quality crystal was chosen for this measurement - to contrast with a measurement using a high quality crystal, which can be found here: 10.5281/zenodo.11941770</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>pgw240046_3</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360279</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>EXUQUJ09</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>Caffeine-Glutaric acid</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C13 H18 N4 O6</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>0.09</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>plate</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Ethanol dichloromethane</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 1 1 1 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>./pgw240046_3.par</p> <p>./pgw240046_3.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360272
<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 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile (yellow polymorph). 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; data is also avaiable for the R polymorph (10.5281/zenodo.11921904) and ON polymorph (10.5281/zenodo.11923793), as well as R (10.5281/zenodo.11961787) and Y (10.5281/zenodo.11960251) polymorphs collected using Bruker 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>pgw240038</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360272</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>QAXMEH85</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>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>0.25</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>0.04</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>yellow</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 dimethylsulfoxide 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>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>./pgw240038.par</p> <p>./pgw240038.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360271
<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 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile (red polymorph). This data is part of a collection of measurements of different polymorphs of 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile; data is also available for the ON polymorph (10.5281/zenodo.11923793) and Y polymorph (10.5281/zenodo.11922803), as well as R (10.5281/zenodo.11961787) and Y (10.5281/zenodo.11960251) polymorphs collected using Bruker instrumentation.</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>pgw240037</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360271</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td>QAXMEH84</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>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>0.18</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>0.09</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>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>./pgw240037.par</p> <p>./pgw240037.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table> <p> </p>
RODIN X-ray Diffraction Data 2360258
<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(diphenylphosphino)ferrocene dichloropalladium (II) dichloromethane solvate. A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p><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> <p>pgw240002</p> </td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td> <p>2360258</p> </td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>DAVPAR05</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> <p>X-ray</p> </td> </tr> <tr> <td> <p>Radiation type</p> </td> <td> <p>CuK\a</p> </td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td> <p>1.54184</p> </td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td> <p>150.0(2)</p> </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> <p>bis(diphenylphosphino)ferrocene dichloropalladium (II) dichloromethane solvate</p> </td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td> <p>C35 H30 Cl4 Fe P2 Pd</p> </td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td> <p>0.2</p> </td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td> <p>0.12</p> </td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td> <p>0.04</p> </td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td> <p>orange</p> </td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td> <p>prism</p> </td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td> <p>Re-crystallisation from solvent: Dichloromethane</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> <p>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</p> </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>Image folders</td> <td>.frames/xxx.rodhypix</td> </tr> <tr> <td>Image format</td> <td>.rodhypix (Rigaku proprietary image format)</td> </tr> <tr> <td>Additional files</td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240002.par</p> <p>./pgw240002.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360259
<p>This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found <span>on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a></span>, as well as in the following article: </p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license. </p> <p>The zip file contains X-ray diffraction images of L-cysteine. A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td> <p> pgw240004</p> </td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360259</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>LCYSTN37</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>XtaLAB Synergy Single source at home/near HyPix-Arc 100</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td> <p>Rigaku</p> </td> </tr> <tr> <td> <p>Detector</p> </td> <td>HyPix-Arc 100</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>Enhance (Cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>graphite</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>L-cysteine</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C3 H7 N O2 S</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.27</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.07</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.05</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>block</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td> <p>As purchased, without need for recrystallisation</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240004.par</p> <p>./pgw240004.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table> <p> </p>
RODIN X-ray Diffraction Data 2360263
<p>This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found <span>on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/" target="_blank" rel="noopener">CCDC website</a></span>, as well as in the following article: </p> <p>J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: <a href="https://doi.org/10.1021/acs.jchemed.4c00797"><span>10.1021/acs.jchemed.4c00797</span></a><span> </span></p> <p>RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license. </p> <p>The zip file contains X-ray diffraction images of Bis(diphenylphosphino)ferrocene dichloropalladium (II) dichloromethane solvate. A final structure solution for this data can be found in the CSD.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240019</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360263</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>CEFWIT02</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>four-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td> <p>XtaLAB Synergy Single source at home/near HyPix-Arc 100</p> </td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td> <p>Rigaku</p> </td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid Pixel Array Detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td> <p>HyPix-Arc 100</p> </td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>fine-focus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td> <p>Enhance (Cu) X-ray Source</p> </td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td> <p>graphite</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54184</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Bis(diphenylphosphino)ferrocene dichloropalladium (II) dichloromethane solvate</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C35 H29 Cl5 Fe P2 Pd</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.11</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.08</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.02</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>orange</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Chloroform</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>CrysAlisPro 1.171.42.90a (Rigaku OD 2023)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <p>The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’.</p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.frames/xxx.rodhypix</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.rodhypix (Rigaku proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>CrysAlisPro input files:</p> <p>./expinfo/</p> <p>./CrysalisExpSettings.ini</p> <p>./pgw240019.par</p> <p>./pgw240019.run</p> <p> </p> <p>Crystal Images:</p> <p>./movie/</p> </td> </tr> </tbody> </table> <p> </p>
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
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.