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

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