S-Ibuprofen - Sample 3 NanED Round Robin, Data: ESR8 & ESR9

<p><em><strong>S-Ibuprofen</strong></em></p> <p>The following submission contains the data collection and processing for the sample s-ibuprofen under the NanEd round-robin project.&nbsp; Precession Electron Diffraction (PED) was&nbsp;used to collect the dataset&nbsp;on the target&nbsp;crystal.&nbsp; The dataset&nbsp;was&nbsp;processed with PETS2 and eADT software. The table below summarizes the data collection parameters for the dataset.</p> <p>&nbsp;</p> <table> <tbody> <tr> <td> <p><strong>General information:</strong></p> </td> <td> <p>&nbsp;</p> </td> </tr> <tr> <td> <p>Project</p> </td> <td> <p>NanED (www.naned.eu)</p> </td> </tr> <tr> <td> <p>ESR Project</p> </td> <td> <p>ESR8 &amp; ESR9 - Round Robin</p> </td> </tr> <tr> <td> <p>Project Label</p> </td> <td> <p>RR3</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td> <p>RR3-S3_PRAHA</p> </td> </tr> <tr> <td> <p>Data set Label</p> </td> <td> <p>RR_Cry8</p> </td> </tr> <tr> <td> <p>&nbsp;</p> </td> <td> <p>&nbsp;</p> </td> </tr> <tr> <td> <p><strong>Instrumental:</strong></p> </td> <td> <p>&nbsp;</p> </td> </tr> <tr> <td> <p>Instrument</p> </td> <td> <p>FEI TECNAI F30 STWIN</p> </td> </tr> <tr> <td> <p>Radiation source</p> </td> <td> <p>FEG</p> </td> </tr> <tr> <td> <p>Accelerating voltage</p> </td> <td> <p>300 kV</p> </td> </tr> <tr> <td> <p>Wavelength</p> </td> <td> <p>0.0197 &Aring;</p> </td> </tr> <tr> <td> <p>Probe Type</p> </td> <td> <p>Nanodiffraction</p> </td> </tr> <tr> <td> <p>Beam Diameter</p> </td> <td> <p>200nm</p> </td> </tr> <tr> <td> <p>Beam Convergence</p> </td> <td> <p>Semi-parallel beam</p> </td> </tr> <tr> <td> <p>Detector</p> </td> <td> <p>US4000 - CCD camera GATAN (16-bit) (bottom mounted)</p> </td> </tr> <tr> <td> <p>Number of pixels in the image</p> </td> <td> <p>1024 x 1024</p> </td> </tr> <tr> <td> <p>Pixel size</p> </td> <td> <p>15 &micro;m x 15 &micro;m</p> </td> </tr> <tr> <td> <p>Camera length / Effective Camera length</p> </td> <td> <p>1000 mm / 1153 mm</p> </td> </tr> <tr> <td> <p>Calibration constant (not corrected for Effective Camera length)</p> </td> <td> <p>0.00252 &Aring;^-1/pixel</p> </td> </tr> <tr> <td> <p>Hardware Binning</p> </td> <td> <p>4</p> </td> </tr> <tr> <td> <p><strong>Sample description:</strong></p> </td> <td> <p>&nbsp;</p> </td> </tr> <tr> <td> <p>Name</p> </td> <td> <p>S-Ibuprofen</p> </td> </tr> <tr> <td> <p>Chemical composition</p> </td> <td> <p>C₁₃H₁₈O₂</p> </td> </tr> <tr> <td> <p>Sample source</p> </td> <td>&nbsp;</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td> <p>Crystals were grinded in an Agatha mortar, and part of the resulting powder was loaded directly on the carbon side of a carbon-coated copper grid (300 mesh). Sample cooled to liquid nitrogen temperature in the pre-specimen chamber.</p> </td> </tr> <tr> <td> <p><strong>Experimental:</strong></p> </td> <td> <p>&nbsp;</p> </td> </tr> <tr> <td> <p>Data Type</p> </td> <td> <p>Electron diffraction data - 3D ED</p> </td> </tr> <tr> <td> <p>Data collection method</p> </td> <td> <p>Precession</p> </td> </tr> <tr> <td> <p>Temperature (K) used during data collection</p> </td> <td> <p>77 K</p> </td> </tr> <tr> <td> <p>Number of crystals contributing to the data set</p> </td> <td> <p>1</p> </td> </tr> <tr> <td> <p>Number of experimental frames</p> </td> <td> <p>116</p> </td> </tr> <tr> <td> <p>tilt range, tilt step, tilt per frame</p> </td> <td> <p>-50&deg; to +65&deg;, 1&deg;, 0&deg;</p> </td> </tr> <tr> <td> <p>Precession angle</p> </td> <td> <p>1&deg;</p> </td> </tr> <tr> <td> <p>Exposure time per frame</p> </td> <td> <p>1 s</p> </td> </tr> <tr> <td> <p>&nbsp;</p> </td> <td> <p>&nbsp;</p> </td> </tr> <tr> <td> <p><strong>Software:</strong></p> </td> <td> <p>&nbsp;</p> </td> </tr> <tr> <td> <p>Software used for the data collection</p> </td> <td> <p>Gatan Digital Micrograph software</p> </td> </tr> <tr> <td> <p>Software used for processing</p> </td> <td> <p>PETS2 and eADT</p> </td> </tr> <tr> <td> <p>&nbsp;</p> </td> <td> <p>&nbsp;</p> </td> </tr> <tr> <td> <p><strong>Authorship and bibliography</strong></p> </td> <td> <p>&nbsp;</p> </td> </tr> <tr> <td> <p>Author(s) of the data</p> </td> <td> <p>Laura Gemmrich Hern&aacute;ndez (ESR8) &amp; Marco Santucci (ESR9)</p> </td> </tr> <tr> <td> <p>Related data</p> </td> <td> <p>&nbsp;</p> </td> </tr> <tr> <td> <p>Publication(s)</p> </td> <td> <p>&nbsp;</p> </td> </tr> <tr> <td> <p>&nbsp;</p> </td> <td> <p>&nbsp;</p> </td> </tr> <tr> <td> <p><strong>Files and data formats</strong></p> </td> <td> <p>&nbsp;</p> </td> </tr> <tr> <td> <p>Image folder</p> </td> <td> <p>img: Folder containing images of the diffraction pattern from each frame.</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>tiff_16bit_unsigned</p> </td> </tr> <tr> <td> <p>&nbsp;</p> </td> <td> <p>&nbsp;</p> </td> </tr> </tbody> </table> <p>&nbsp;</p>