RODIN X-ray Diffraction Data 2360287

<p>This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the&nbsp;<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.&nbsp;</p> <p>The zip file contains X-ray diffraction images for 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile (R polymorph) collected using Bruker instrumentation. A final structure solution for this data can be found in the CSD.&nbsp;</p> <p>This data is part of a collection of measurements of different polymorphs of 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile; images for Y polymorph using Bruker instrumentation (10.5281/zenodo.11960251) are also available, as well as ON polymorph (10.5281/zenodo.11923793) and Y polymorph (10.5281/zenodo.11922803) and R polymorph (10.5281/zenodo.11921904) using Rigaku instrumentation.</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p>&nbsp;</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>&nbsp;Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240057</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360287</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>QAXMEH88</p> </td> </tr> </tbody> </table> <p>&nbsp;</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>&nbsp;</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 (&Aring;)</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>&nbsp;</p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C12 H9 N3 O2 S</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.22</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.14</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.11</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>red</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td> <p>Crystal grown using ENaCt method with dichloroethane solvent.&nbsp;</p> </td> </tr> </tbody> </table> <p>&nbsp;</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>&nbsp;</p> <p><strong>File information</strong></p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.\xxx.sfrm</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.sfrm (Bruker proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>Crystal Images:</p> <p>./pgw240057.vzs</p> </td> </tr> </tbody> </table>