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Ibuprofen - Sample 3 NanED Round Robin, Data: ESR4 & ESR5

Ibuprofen The following submission contains the data collection and processing of datasets for the sample ibuprofen under the NanEd round-robin project.  Many crystals were identified, and data were collected using the continuous rotation data acquisition technique, out of which two crystals (Crystal 1 & Crystal 2), which were found to complement each other and improve the completeness of the reflection data, were selected.  All the data sets were processed with PETS2 software. The table below summarizes the data collection parameters for the data sets. The following data is also included as a word file in the data folder. <table> <tbody> <tr> <td> General information: </td> <td>   </td> </tr> <tr> <td> Project </td> <td> NanED (www.naned.eu) </td> </tr> <tr> <td> ESR Project </td> <td> ESR4 & ESR5 - Round Robin </td> </tr> <tr> <td> Project Label </td> <td> RR1 </td> </tr> <tr> <td> Sample Label </td> <td> RR1-S3_PRAHA </td> </tr> <tr> <td> Data set Label </td> <td> RR1-S3_PRAHA-CROT </td> </tr> <tr> <td>   </td> <td>   </td> </tr> <tr> <td> Instrumental: </td> <td>   </td> </tr> <tr> <td> Instrument </td> <td> Transmission electron microscope FEI Tecnai G2 20 </td> </tr> <tr> <td> Radiation source </td> <td> LaB6 </td> </tr> <tr> <td> Accelerating voltage </td> <td> 200 kV </td> </tr> <tr> <td> Wavelength </td> <td> 0.0251 Å </td> </tr> <tr> <td> Probe Type </td> <td> Microdiffraction </td> </tr> <tr> <td> Beam Convergence </td> <td> Parallel beam, convergence <0.1mrad </td> </tr> <tr> <td> Detector </td> <td> Hybrid pixel detector ASI Cheetah (side-mounted) </td> </tr> <tr> <td> Number of pixels in the image </td> <td> 512 x 512 </td> </tr> <tr> <td> Pixel size </td> <td> 55 µm x 55 µm </td> </tr> <tr> <td> Effective camera length </td> <td> 1200 mm </td> </tr> <tr> <td> Beam Diameter (crystal 1) </td> <td> 650 nm </td> </tr> <tr> <td> Beam Diameter (crystal 2) </td> <td> 800 nm </td> </tr> <tr> <td> Calibration constant </td> <td> 0.006895 Å-1/pixel </td> </tr> <tr> <td>   </td> <td>   </td> </tr> <tr> <td> Sample description: </td> <td>   </td> </tr> <tr> <td> Name </td> <td> Ibuprofen </td> </tr> <tr> <td> Chemical composition </td> <td> C13H18O2 </td> </tr> <tr> <td> Sample source </td> <td> Thermo Scientific (catalog. No: 333200050, lot: A0424385) </td> </tr> <tr> <td> Sample preparation </td> <td> Powder crushed on an agate mortar and deposited on an ionized Cu grid with holey C film </td> </tr> <tr> <td>   </td> <td>   </td> </tr> <tr> <td> Experimental: </td> <td>   </td> </tr> <tr> <td> Data Type </td> <td> Electron diffraction data - 3D ED </td> </tr> <tr> <td> Data collection method </td> <td> Continuous Rotation </td> </tr> <tr> <td> Temperature (K) used during data collection </td> <td> 95.15 K </td> </tr> <tr> <td> Number of crystals contributing to the data set </td> <td> 2 </td> </tr> <tr> <td> Number of experimental frames: Crystal 1 </td> <td> 340 </td> </tr> <tr> <td> tilt range, tilt step, tilt per frame </td> <td> -55° to +30°, 0.25°, 0.25° </td> </tr> <tr> <td> Exposure time per frame: Crystal 1 </td> <td> 283 ms </td> </tr> <tr> <td> Number of experimental frames: Crystal 2 </td> <td> 360 </td> </tr> <tr> <td> tilt range, tilt step, tilt per frame </td> <td> -50° to +40°, 0.25°, 0.25° </td> </tr> <tr> <td> Exposure time per frame: Crystal 2 </td> <td> 283 ms </td> </tr> <tr> <td>   </td> <td>   </td> </tr> <tr> <td> Software: </td> <td>   </td> </tr> <tr> <td> Software used for the data collection </td> <td> RATS software </td> </tr> <tr> <td> Software used for processing </td> <td> PETS2 (ver 2.2.20220701.0941) </td> </tr> <tr> <td>   </td> <td>   </td> </tr> <tr> <td> Authorship and bibliography </td> <td>   </td> </tr> <tr> <td> Author(s) of the data </td> <td> Hrushikesh Chintakindi (ESR4) & Ashwin Suresh (ESR5) </td> </tr> <tr> <td> Related data </td> <td>   </td> </tr> <tr> <td> Publication(s) </td> <td>   </td> </tr> <tr> <td>   </td> <td>   </td> </tr> <tr> <td> Files and data formats </td> <td>   </td> </tr> <tr> <td> Image folder </td> <td> dp-crot : Folder containing images of the diffraction pattern from each frame. </td> </tr> <tr> <td> Image format </td> <td> tiff_16bit </td> </tr> <tr> <td> Additional folders/files </td> <td> crystal_image : image of the crystal </td> </tr> <tr> <td>   </td> <td> S3_21-crot-025_petsdata: Log files of PETS2 processing for crystal 1 </td> </tr> <tr> <td>   </td> <td> S3_21-crot-025.pts2:_input file for the program PETS2 used for processing  the data for crystal 1 </td> </tr> <tr> <td>   </td> <td> S3_C7_4-crot-025_petsdata: Log files of PETS2 processing for crystal 2 </td> </tr> <tr> <td>   </td> <td> S3_C7_4-crot-025.pts2:_input file for the program PETS2 used for processing  the data for crystal 2 </td> </tr> </tbody> </table> Notes: The software, RATS used for data collection is an in-house software developed in FZU, Praha. *Project Label "RR1" stands for Round Robin 1 *Data set label "RR1-S3_PRAHA-CROT" stands for Round Robin 1 sample 3 from Prague,  data collection method Continuous Rotation. *The additional files can be found in the folder: data_collection&processing

ShareScore

40/100

Overall dataset sharing score

Score breakdown

These five areas show where the dataset supports — or may limit — practical reuse.

Stewardship: 8
Harmonization: 4
Access: 16
Reuse readiness: 8
Engagement: 4

Topics

ibuprofen 3DED continuous rotation electron diffraction PETS2 noncentrosymmetric