3DED data of benzamide

<p>3DED data of commerically obtained benzamide (recrystallised from ethanol) were collected using continuous rotation in selected area mode. The table below summarizes generic data collection parameters for the datacollections.</p> <p>&nbsp;</p> <p>change from v1: addition of 3 more datasets (exp_590, exp_598, exp_604) all from the same grid as exp_599 from which was left unaltered from v1.</p> <table> <tbody> <tr> <td><strong>General information</strong></td> <td>&nbsp;</td> </tr> <tr> <td>Project</td> <td>&nbsp;</td> </tr> <tr> <td>Project label</td> <td>&nbsp;</td> </tr> <tr> <td>Sample label</td> <td>NEDFSO_0021</td> </tr> <tr> <td>Collection site</td> <td>University of Southampton, NCS</td> </tr> <tr> <td>&nbsp;</td> <td>&nbsp;</td> </tr> <tr> <td><strong>Instrumental</strong></td> <td>&nbsp;</td> </tr> <tr> <td>Instrument</td> <td>Rigaku XtaLAB Synergy-ED, electron diffractometer</td> </tr> <tr> <td>Radiation source</td> <td>LaB6</td> </tr> <tr> <td>Accelerating voltage [kV]</td> <td>200</td> </tr> <tr> <td>Wavelength [&Aring;]</td> <td>0.02510</td> </tr> <tr> <td>Probe type</td> <td>Parallel beam</td> </tr> <tr> <td>Beam diameter</td> <td>&nbsp;</td> </tr> <tr> <td>Beam convergence</td> <td>Parallel beam</td> </tr> <tr> <td>Detector</td> <td>Rigaku HyPix-ED, hybrid pixel array detector</td> </tr> <tr> <td>Number of pixels in the image</td> <td>775 x 385</td> </tr> <tr> <td>Pixel size [&micro;m]</td> <td>100</td> </tr> <tr> <td>Hardware binning</td> <td>1</td> </tr> <tr> <td>&nbsp;</td> <td>&nbsp;</td> </tr> <tr> <td><strong>Sample description</strong></td> <td>&nbsp;</td> </tr> <tr> <td>Name</td> <td>benzamide</td> </tr> <tr> <td>Chemical composition</td> <td>C7 H7 O N</td> </tr> <tr> <td>Sample source</td> <td>commercial (Sigma Aldrich 135828), recrystallised from ethanol</td> </tr> <tr> <td>Grid</td> <td>Agar Scientific lacey carbon coated copper grid 200 mesh</td> </tr> <tr> <td>Sample preparation</td> <td>solid sample gently ground in mortar and pestle, dispersed between microscopy glass slides, grid tapped on solid, cryo transfer @ 175 K</td> </tr> <tr> <td>Sample holder</td> <td>GATAN Elsa cryo-transfer holder 698</td> </tr> <tr> <td>&nbsp;</td> <td>&nbsp;</td> </tr> <tr> <td><strong>Experimental</strong></td> <td>&nbsp;</td> </tr> <tr> <td>Data type</td> <td>Electron diffraction data - 3DED</td> </tr> <tr> <td>Data collection method</td> <td>continuous rotation&nbsp; - cRED</td> </tr> <tr> <td>Collection temperature [K]</td> <td>175</td> </tr> <tr> <td>&nbsp;</td> <td>&nbsp;</td> </tr> <tr> <td><strong>Software</strong></td> <td>&nbsp;</td> </tr> <tr> <td>Software used for the data collection</td> <td>CrysAlisPro 1.171.43.109a</td> </tr> <tr> <td>Software used for processing</td> <td>CrysAlisPro 1.171.43.114a</td> </tr> <tr> <td>&nbsp;</td> <td>&nbsp;</td> </tr> <tr> <td><strong>Files and data formats</strong></td> <td>&nbsp;</td> </tr> <tr> <td>Image folders</td> <td>./frames/xxx.rodhypix<br>./frames/PETS_exp_599/frames/xxx.tiff</td> </tr> <tr> <td>Image format</td> <td>.rodhypix (Rigaku proprietary image format)<br>.tiff (16bit, converted with CrysAlisPro 1.171.43.114a)</td> </tr> <tr> <td>Additional files</td> <td> <p>CrysAlisPro input files:<br>./expinfo/<br>./CrysalisExpSettings.ini<br>./exp_599.par<br>./exp_599.run<br>./new.ccd</p> <p>PETS2 (<a href="http://pets.fzu.cz/" target="_blank" rel="noopener">http://pets.fzu.cz/</a>) input file:<br>./frames/PETS_exp_599/exp_599.pts2</p> <p>Crystal Image:<br>./exp_599_microed_grain_snapshot.jpg</p> </td> </tr> </tbody> </table>