DOI: 10.5281/zenodo.7334369
title: Ibuprofen - Sample 3 NanED Round Robin, Data: ESR4 & ESR5

description: <em><strong>Ibuprofen</strong></em> 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. <strong>General information:</strong> Project NanED (www.naned.eu) ESR Project ESR4 & ESR5 - Round Robin Project Label RR1 Sample Label RR1-S3_PRAHA Data set Label RR1-S3_PRAHA-CROT <strong>Instrumental:</strong> Instrument Transmission electron microscope FEI Tecnai G2 20 Radiation source LaB<sub>6</sub> Accelerating voltage 200 kV Wavelength 0.0251 Å Probe Type Microdiffraction Beam Convergence Parallel beam, convergence &lt;0.1mrad Detector Hybrid pixel detector ASI Cheetah (side-mounted) Number of pixels in the image 512 x 512 Pixel size 55 µm x 55 µm Effective camera length 1200 mm Beam Diameter (crystal 1) 650 nm Beam Diameter (crystal 2) 800 nm Calibration constant 0.006895 Å<sup>-1</sup>/pixel <strong>Sample description:</strong> Name Ibuprofen Chemical composition C<sub>13</sub>H<sub>18</sub>O<sub>2</sub> Sample source Thermo Scientific (catalog. No: 333200050, lot: A0424385) Sample preparation Powder crushed on an agate mortar and deposited on an ionized Cu grid with holey C film <strong>Experimental:</strong> Data Type Electron diffraction data - 3D ED Data collection method Continuous Rotation Temperature (K) used during data collection 95.15 K Number of crystals contributing to the data set 2 Number of experimental frames: Crystal 1 340 tilt range, tilt step, tilt per frame -55° to +30°, 0.25°, 0.25° Exposure time per frame: Crystal 1 283 ms Number of experimental frames: Crystal 2 360 tilt range, tilt step, tilt per frame -50° to +40°, 0.25°, 0.25° Exposure time per frame: Crystal 2 283 ms <strong>Software:</strong> Software used for the data collection RATS software Software used for processing PETS2 (ver 2.2.20220701.0941) <strong>Authorship and bibliography</strong> Author(s) of the data Hrushikesh Chintakindi (ESR4) & Ashwin Suresh (ESR5) Related data Publication(s) <strong>Files and data formats</strong> Image folder dp-crot : Folder containing images of the diffraction pattern from each frame. Image format tiff_16bit Additional folders/files crystal_image : image of the crystal S3_21-crot-025_petsdata: Log files of PETS2 processing for crystal 1 S3_21-crot-025.pts2:_input file for the program PETS2 used for processing the data for crystal 1 S3_C7_4-crot-025_petsdata: Log files of PETS2 processing for crystal 2 S3_C7_4-crot-025.pts2:_input file for the program PETS2 used for processing the data for crystal 2 <strong>Notes:</strong> 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