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666 results for “Diffraction”
Electron diffraction datasets of hen egg-white lysozyme
<p>Electron diffraction data of orthorhombic hen egg-white lysozyme, data were acquired from three-dimensional nanometre-sized crystals using the (continuous) rotation method with a Timepix hybrid pixel detector (Clabbers <em>et al.</em>, 2017, Acta Cryst. D73: 738-748). </p>
Diffraction images of a crystal of the complex formed by fragments of the integrin beta4 and the bullous pemphigoid antigen 1 (BP230, BPAG1e). PDB entry 6GVL.
<p>Data were collected on a single crystal at the beamline i03 of the Diamond synchrotron facility (Didcot, UK) using radiation of 0.97625 Å wavelength and a PILATUS3 6M detector. The dataset consists of 2400 images (0.15 degree oscillation per image).</p>
Diffraction images of a crystal of the complex formed by fragments of the integrin beta4 and the bullous pemphigoid antigen 1 (BP230, BPAG1e). Integrin high affinity point mutant. PDB entry 6GVK.
<p>Data were collected on a single crystal at the beamline XALOC of the ALBA-CELLS synchrotron facility (Cerdanyola del Vallés, Barcelona, Spain) using radiation of 0.97915 Å wavelength and a PILATUS 6M detector. The complete dataset is build up of three sub-sets measured at three different positions of a single crystal. Each sub-set consists of 1800 images (0.2 degree oscillation per image).</p>
Diffraction Contrast Tomography reconstruction of an Aluminium-Lithium tension specimen
<p>This data set is the reconstruction of the polycrystalline microstructure of a small tension specimen made of Aluminium-Lithium alloy. The specimen is approximately 0.5 mm in cross section. The data is the result of 3 DCT scans merged together. The spatial resolution is 1.4 micrometer. The data was acquired at the ID11 beamline at The European Synchrotron Radiation Facility and reconstructed using the DCT software available at https://sourceforge.net/projects/dct/</p> <p>The data is provided in HDF5 format, compatible with open source packages such as Paraview and DREAM3D. The laboratory coordinate system XYZ corresponds to the sample position when all the diffractometer rotations are zero.</p>
Rotation Electron Diffraction Processing (REDp) Dataset
<p>RED data collected on garnet crystal</p>
Single crystal diffraction images for a room temperature data collection on the LEF-PG co-crystal.
<p>A set of diffraction images collected on a Rigaku FRE+ diffractometer, equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector diffractometer.</p> <p>The sample is an organic co-crystal that forms part of a study of the LEF active pharmaceutical ingredient with a range of coformers. The structure with the PG coformer shows strong signs of modulation in the diffraction pattern and structure refinement. The model presented in the paper (submitted to Crystal Growth and Design) does not account for any modulation and serves the purpose of a suitable degree of characterisation precision for this article. </p> <p>The authors wish to make the raw data available so that those with interest and experise in handling modulated structures can perform more detailed modelling studies and/or use the data to test software or for training examples.</p>
Single crystal diffraction raw data for Fampridine hydrochloride Phase 2
<p>A set of diffraction images in Rigaku Oxford Diffraction (img) format, collected on a Rigaku FRE+ diffractometer, equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector diffractometer.</p> <p>The sample is Phase 2 of the Fampridine hydrochloride organic salt - a system that forms numerous complicated phases. The authors wish to make the raw data available so that those who wish to explore the modelling of these exceptionally complex systems may process the data themselves.</p>
Continuous rotation electron diffraction data for zeolite SSZ-27
<p><strong>Raw data for SSZ-27 (as-synthesized)</strong></p> <p>The directories labeled <strong>S**</strong> contain the raw data for the SSZ-27 phase, those labeled <strong>C**</strong> for the SSZ-26 impurity.</p> <p>Each directory contains the following:</p> <ul> <li>cred_log.txt, data collection log file</li> <li>SMV, Directory with data in SMV format and XDS processing output</li> <li>tiff, Directory with raw data in TIFF format</li> <li>tiff_image, Directory with defocused images showing the position of the crystal</li> <li>pets.pts, input file for PETS</li> <li>beam_centers.txt, a table with the position of the primary beam</li> </ul> <p>Then there are three other directories:</p> <ul> <li>XSCALE, contains the scaling results from the 14 SSZ-27 crystals that were used for the cluster analysis</li> <li>SSZ-26_cluster_1, contains the clustering results and refinement data for SSZ-26</li> <li>SSZ-27_cluster_4, contains the clustering results and refinement data for SSZ-27</li> </ul> <p>The data were collected using the software <a href="https://github.com/stefsmeets/instamatic">instamatic</a> and processed using <a href="http://xds.mpimf-heidelberg.mpg.de/">XDS</a>/<a href="https://github.com/stefsmeets/edtools">edtools</a>.</p>
Serial Rotation Electron Diffraction (automated continuous RED) raw data sets
<p><strong>Serial Rotation Electron Diffraction (automated continuous RED) raw data sets </strong></p> <p>Containing:</p> <p>TIFF images for particle recognition</p> <p>SMV files for XDS processing</p> <p>XDS input files (automatically generated)</p>
Data archive for "Femtosecond X-ray diffraction reveals a liquid-liquid phase transition in phase-change materials"
<p>This archive contains the raw experimentat data used for the data analysis in the article "Femtosecond X-ray diffraction reveals a liquid-liquid phase transition in phase-change materials". It furthermore includes the script(s) to transform raw diffraction images into structure factors and the data shown in the figures in ascii format. For the ab-initio molecular dynamics simulations, the atomic trajectories are included as well.</p>
Raw diffraction images of heliorhodopsin
<p>Crystal structure of heliorhodopsin from <em>Thermoplasmatales archaeon </em>(PDB code: <a href="https://www.rcsb.org/structure/6IS6">6IS6</a>).</p> <p>Small-wedge (10-15°/crystal) datasets collected from loop-harvested microcrystals using <a href="https://github.com/keitaroyam/yamtbx/blob/master/doc/eiger-en.md">EIGER</a> X 9M detector at a wavelength of 1 Å on BL32XU, SPring-8. Beam size was around 15×10 µm<sup>2</sup> and oscillation step was 0.1°. The crystals belonged to space group C222<sub>1</sub> with unit cell parameters a~52, b~110, c~108 Å.</p> <p>In total 212 small-wedge and two helical (180 & 120°) datasets were collected, and of these 179 datasets were indexed and integrated using XDS with <a href="https://github.com/keitaroyam/yamtbx/blob/master/doc/kamo-en.md">KAMO</a> pipeline. Finally 107 integrated results were merged at 2.4 Å resolution after CC-based clustering and outlier rejection by KAMO in the published result (Shihoya et al. Nature, 2019).</p> <p>This upload also includes SeMet-labeled heliorhodopsin data (not actually used for phasing) and a different crystal form (tetragonal). SeMet data could be merged in P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> space group at 3.8 Å resolution. The tetragonal data are at 2.8 Å resolution.</p>
Structure of PROSS_edited human cytokine IL-24 - diffraction data
<p>Structure of PROSS_edited human cytokine IL-24 - diffraction data</p>
Neutron diffraction data of Sikkim and West Bengal samples
<p>This is the data set for the quartz pole figures for six quartzite samples from Sikkim and West Bengal, Indian Himalayas. The data for each sample starts with the sample label: SK222, WB03, WB10, WB11, WB41, and WB76.</p>
Ionisation of Atoms Determined by Kappa Refinement against 3D Electron Diffraction Data
<p>The following submission contains the data reduction and processing files, dynamical refinement files, refinement files for theoretical structure factors, and CIF files of five inorganic compounds: quartz, natrolite, borane, caesium lead bromide, and lutetium aluminium garnet collected by 3D electron diffraction (3D ED) for studying ionisation of atoms by kappa refinement against 3D ED data.</p> <p>The data set for quartz was collected using the precession-assisted 3D ED method and for borane, caesium lead bromide, and lutetium aluminium garnet was collected using the continuous-rotation 3D ED method. Two data sets were collected from the same crystal for natrolite using continuous-rotation and precession-assisted 3D ED method. The data reduction and processing were done using PETS2 (<em>1</em>) software and the dynamical refinements were performed using the JANA2020 (<em>2</em>) software. The refinements were performed in two primary stages: IAM refinements (without taking into consideration the effects of charge transfer between the atoms) and kappa refinements (by taking into consideration the effects of charge transfer between the atoms).</p> <p>The submission also contains JANA2020 files of refinements against theoretical structure factors obtained using periodic DFT calculations and on the structure model obtained after IAM refinements of each of the experimental data sets.</p> <p>The folders are divided according to the compounds. Each folder contains the relevant data reduction and processing files (PETS2 files), dynamical refinement files (JANA2020 files for IAM and kappa refinements), refinement files for theoretical structure factors (JANA2020 files for IAM and kappa refinements) and final CIF files (for IAM and kappa refinements).</p> <p> </p> <p>References</p> <p>1. L. Palatinus, P. Brázda, M. Jelínek, J. Hrdá, G. Steciuk, M. Klementová, Specifics of the data processing of precession electron diffraction tomography data and their implementation in the program PETS2.0. <em>Acta Cryst B</em> <strong>75</strong>, 512–522 (2019).</p> <p>2. V. Petříček, L. Palatinus, J. Plášil, M. Dušek, Jana2020 – a new version of the crystallographic computing system Jana. <em>Zeitschrift für Kristallographie - Crystalline Materials</em> <strong>238</strong>, 271–282 (2023).</p> <p> </p> <p>The following table summarises the crystallographic information and data collection parameters for the data sets.</p> <table> <tbody> <tr> <td> <p><strong>Crystal data</strong></p> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> </tr> <tr> <td> <p>Sample</p> </td> <td> <p>Quartz</p> </td> <td> <p>Natrolite</p> </td> <td> <p>Natrolite</p> </td> <td> <p>Borane</p> </td> <td> <p>Caesium lead bromide</p> </td> <td> <p>Lutetium Aluminium Garnet</p> </td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td> <p>SiO<sub>2</sub></p> </td> <td> <p>Na<sub>2</sub>Al<sub>2</sub>Si<sub>3</sub>O<sub>12</sub>H<sub>4</sub></p> </td> <td> <p>Na<sub>2</sub>Al<sub>2</sub>Si<sub>3</sub>O<sub>12</sub>H<sub>4</sub></p> </td> <td> <p>B<sub>18</sub>H<sub>22</sub></p> </td> <td> <p>CsPbBr<sub>3</sub></p> </td> <td> <p>Lu<sub>3</sub>Al<sub>5</sub>O<sub>12</sub></p> </td> </tr> <tr> <td> <p>M<sub>r</sub></p> </td> <td> <p>60.1</p> </td> <td>380.2</td> <td> <p>380.2</p> </td> <td> <p>108.4</p> </td> <td> <p>579.8</p> </td> <td> <p>851.8</p> </td> </tr> <tr> <td> <p>Crystal system, space group</p> </td> <td> <p>Trigonal, P3<sub>2</sub>21</p> </td> <td> <p>Orthorhombic, Fdd2</p> </td> <td> <p>Orthorhombic, Fdd2</p> </td> <td> <p>Orthorhombic, Pccn</p> </td> <td> <p>Orthorhombic, Pbnm</p> </td> <td> <p>Cubic, Ia3 ̅d</p> </td> </tr> <tr> <td> <p>a, b, c (Å)</p> </td> <td> <p>4.9012(24), 4.9012, 5.4068(26)</p> </td> <td> <p>18.3885(1), 18.7183(32), 6.6569(11)</p> </td> <td> <p>18.4125(9), 18.7073(7), 6.6306(2)</p> </td> <td> <p>10.7789(17), 11.9869(16), 10.7338(17)</p> </td> <td> <p>8.1189(4), 8.359(4), 11.7593(5)</p> </td> <td> <p>11.9105(4), 11.9105(4), 11.9105(4)</p> </td> </tr> <tr> <td> <p>α, β, γ (°)</p> </td> <td> <p>90, 90, 120</p> </td> <td>90, 90, 90</td> <td> <p>90, 90, 90</p> </td> <td> <p>90, 90, 90</p> </td> <td> <p>90, 90, 90</p> </td> <td> <p>90, 90, 90</p> </td> </tr> <tr> <td> <p>V (Å<sup>3</sup>)</p> </td> <td> <p>112.48(8)</p> </td> <td> <p>2291.31(54)</p> </td> <td> <p>2283.90(16)</p> </td> <td> <p>1386.87(36)</p> </td> <td> <p>798.1(1)</p> </td> <td> <p>1689.6(1)</p> </td> </tr> <tr> <td> <p>Z</p> </td> <td> <p>3</p> </td> <td> <p>8</p> </td> <td> <p>8</p> </td> <td> <p>4</p> </td> <td> <p>4</p> </td> <td> <p>8</p> </td> </tr> <tr> <td> <p>Crystal size (mm)</p> </td> <td> <p>0.0004</p> </td> <td> <p>0.0005</p> </td> <td> <p>0.0005</p> </td> <td> <p>0.0015</p> </td> <td> <p>0.0004</p> </td> <td> <p>0.0003</p> </td> </tr> <tr> <td> <p> </p> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> </tr> <tr> <td> <p><strong>Data collection</strong></p> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> </tr> <tr> <td> <p>Diffractometer</p> </td> <td> <p>TEM FEI Technei G2 20</p> </td> <td> <p>TEM FEI Technei G2 20</p> </td> <td> <p>TEM FEI Technei G2 20</p> </td> <td> <p>TEM FEI Technei G2 20</p> </td> <td> <p>TEM FEI Technei G2 20</p> </td> <td> <p>TEM FEI Technei G2 20</p> </td> </tr> <tr> <td> <p>3D ED method</p> </td> <td> <p>Precession</p> </td> <td> <p>Precession</p> </td> <td> <p>Continuous Rotation</p> </td> <td> <p>Continuous Rotation</p> </td> <td> <p>Continuous Rotation</p> </td> <td> <p>Continuous Rotation</p> </td> </tr> <tr> <td> <p>Detector</p> </td> <td> <p>Medipix 3 ASI Cheetah</p> </td> <td> <p>Medipix 3 ASI Cheetah</p> </td> <td> <p>Medipix 3 ASI Cheetah</p> </td> <td> <p>Medipix 3 ASI Cheetah</p> </td> <td> <p>Medipix 3 ASI Cheetah</p> </td> <td> <p>Medipix 3 ASI Cheetah</p> </td> </tr> <tr> <td> <p>Radiation source</p> </td> <td> <p>LaB<sub>6</sub></p> </td> <td> <p>LaB<sub>6</sub></p> </td> <td> <p>LaB<sub>6</sub></p> </td> <td> <p>LaB<sub>6</sub></p> </td> <td> <p>LaB<sub>6</sub></p> </td> <td> <p>LaB<sub>6</sub></p> </td> </tr> <tr> <td> <p>Radiation type</p> </td> <td> <p>Electron, λ = 0.0251 Å</p> </td> <td> <p>Electron, λ = 0.0251 Å</p> </td> <td> <p>Electron, λ = 0.0251 Å</p> </td> <td> <p>Electron, λ = 0.0251 Å</p> </td> <td> <p>Electron, λ = 0.0251 Å</p> </td> <td> <p>Electron, λ = 0.0251 Å</p> </td> </tr> <tr> <td> <p>Temperature (K)</p> </td> <td> <p>293</p> </td> <td> <p>95</p> </td> <td> <p>95</p> </td> <td> <p>100</p> </td> <td> <p>153</p> </td> <td> <p>153</p> </td> </tr> <tr> <td> <p>(sin θ/λ)<sub>max</sub> (Å<sup>−1</sup>)</p> </td> <td> <p>1.25</p> </td> <td> <p>1.1</p> </td> <td> <p>1.00</p> </td> <td> <p>0.85</p> </td> <td> <p>1.00</p> </td> <td> <p>1.4</p> </td> </tr> <tr> <td> <p>No. of measured, independent and<br>observed [I > 3σ(I)] reflections</p> </td> <td> <p>3631, 1076, 1004 </p> </td> <td> <p>15767, 6018, 4419 </p> </td> <td> <p>12368, 4546, 4422 </p> </td> <td> <p>30304, 13809, 4779</p> </td> <td> <p>16736, 422, 363</p> </td> <td> <p>23256, 1562, 1363</p> </td> </tr> <tr> <td> <p> </p> </td> <td> <p> </p> </td> <td> <p> </p> </td> <td> <p> </p> </td> <td> <p> </p> </td> <td> <p> </p> </td> <td> <p> </p> </td> </tr> <tr> <td> <p><strong>Software used</strong></p> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> <td> </td> </tr> <tr> <td> <p>Data collection</p> </td> <td> <p>RATS software</p> </td> <td> <p>RATS software</p> </td> <td> <p>RATS software</p> </td> <td> <p>RATS software</p> </td> <td> <p>RATS software</p> </td> <td> <p>RATS software</p> </td> </tr> <tr> <td> <p>Data reduction and processing</p> </td> <td> <p>PETS2</p> </td> <td> <p>PETS2</p> </td> <td> <p>PETS2</p> </td> <td> <p>PETS2</p> </td> <td> <p>PETS2</p> </td> <td> <p>PETS2</p> </td> </tr> <tr> <td> <p>Refinement</p> </td> <td> <p>JANA2020</p> </td> <td> <p>JANA2020</p> </td> <td> <p>JANA2020</p> </td> <td> <p>JANA2020</p> </td> <td> <p>JANA2020</p> </td> <td> <p>JANA2020</p> </td> </tr> <tr> <td> <p>DFT calculation</p> </td> <td> <p>WIEN2k and Crystal23</p> </td> <td> <p>WIEN2k</p> </td> <td> <p>Crystal23</p> </td> <td> <p>Crystal23</p> </td> <td> <p>WIEN2k</p> </td> <td> <p>WIEN2k</p> </td> </tr> <tr> <td> <p> </p> </td> <td> <p> </p> </td> <td> </td> <td> <p> </p> </td> <td> <p> </p> </td> <td> <p> </p> </td> <td> </td> </tr> </tbody> </table>
EBEC-MicroED: Static electron diffraction movies collected at different incident flux on a direct electron detector (DE Apollo) on crystals of (S,S) Jacobsen's salen ligand and Co(II) porphyrin, and diffraction tilt series recorded on the DE Apollo and CetaD detector for the same crystals of Jacobsen's Ligand
<p>This record contains static diffraction movies recorded from crystals of (S,S) Jacobsen's salen ligand, and crystals of Co(II) meso-tetraphenyl porphyrin, using a direct electron detector (DE Apollo) in counting mode. Data were acquired at varying different incident flux settings, referred to as "spotsize11" or "spot11" (0.01 electrons per square Angstoms per second), "spotsize10" or "spot10" (0.03 electrons per square Angstrom per second), "spotsize9" or "spot9" (0.045 electrons per square angstrom per second)", and "spotsize8" or "spot8" (0.084 electrons per sqaure Angstrom per second. For each compound these trials, the same crystal ("crystal1", "crystal2", etc.) was conserved across a dose series, and illuminated at each incident flux from lowest to highest in sequence.</p> <p>Additionally, this record contains diffraction tilt series acquired from crystals of (S,S) Jacobsen's ligand, first on the Ceta D and next on the DE Apollo, rotating at 2 degrees per second with an incident flux of either 0.01 or 0.045 electrons per square Angstrom per second.</p> <p>All data is saved in mrc file format, with the exception of movies from the Ceta D, which are saved in ser file format.</p>
EBEC-MicroED: Electron diffraction tilt series recorded on crystals of thiostrepton at 100 K using a direct electron detector (DE Apollo)
<p>This record contains diffraction tilt series recorded from crystals of thiostrepton using a direct electron detector (DE Apollo) in counting mode. Incident flux and stage rotation rate are varied, for a total of three data collection settings giving variable total electron beam fluence. The keywords "fast" and "slow" in the titles of the dataset file indicates that the stage was rotated at either 2 degrees/second, or 0.33 degrees/second, respectively. Data were additionally acquired at two different incident flu settings, referred to as "spotsize11" or "spot11" (0.01 electrons per square Angstoms per second) and "spotsize9" or "spot9" (0.045 electrons per square angstrom per second)"</p> <p>The keyword "clfix" in certain file names indicates that these datasets are versions of the correspondingly named dataset file with an adjustment to pixel values to correct for coincidence loss applied to the frames.</p> <p>All data is saved in mrc file format.</p>
EBEC-MicroED: Electron diffraction tilt series recorded on crystals of (S,S) Jacobsen's salen ligand at 293 K using a direct electron detector (DE Apollo)
<p>This record contains diffraction tilt series recorded from crystals of (S,S) Jacobsen's salen ligand using a direct electron detector (DE Apollo) in counting mode. Incident flux and stage rotation rate are varied, for a total of three data collection settings giving variable total electron beam fluence. The keywords "fast" and "slow" in the titles of the dataset file indicates that the stage was rotated at either 2 degrees/second, or 0.33 degrees/second, respectively. Data were additionally acquired at two different incident flu settings, referred to as "spotsize11" or "spot11" (0.01 electrons per square Angstoms per second) and "spotsize9" or "spot9" (0.045 electrons per square angstrom per second)"</p> <p>All data is saved in mrc file format.</p>
EBEC-MicroED: Electron diffraction tilt series recorded on crystals of biotin at 100 K using a direct electron detector (DE Apollo)
<p>This record contains diffraction tilt series recorded from crystals of biotin using a direct electron detector (DE Apollo) in counting mode. Incident flux and stage rotation rate are varied, for a total of three data collection settings giving variable total electron beam fluence. The keywords "fast" and "slow" in the titles of the dataset file indicates that the stage was rotated at either 2 degrees/second, or 0.33 degrees/second, respectively. Data were additionally acquired at two different incident flu settings, referred to as "spotsize11" or "spot11" (0.01 electrons per square Angstomr per second) and "spotsize9" or "spot9" (0.045 electrons per square angstrom per second)"</p> <p>All data is saved in mrc file format.</p>
RODIN X-ray Diffraction Data 2360289
<p>This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/">CCDC website</a>, as well as in the following article: <a title="DOI URL" href="https://doi.org/10.1021/acs.jchemed.4c00797">https://doi.org/10.1021/acs.jchemed.4c00797</a></p> <p>RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license. </p> <p>The zip file contains X-ray diffraction images for Hexacarbonyl tungsten. A final structure solution for this data can be found in the CSD.</p> <p>Other measurements of Hexacarbonyl tungsten are available using a Rigaku instrument and Cu X-ray radiation with a constant (10.5281/zenodo.11925164) or variable (10.5281/zenodo.11925895) frame exposure time, Mo X-ray wavelength (10.5281/zenodo.11926636), as well as measurements using STOE instrumentation (10.5281/zenodo.12568724) and synchrotron radiation at Diamond Light Source (10.5281/zenodo.11949828).</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240059</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360289</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>KOVSOD09</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>three-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>Bruker D8 Venture</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Bruker</td> </tr> <tr> <td> <p>Detector</p> </td> <td> <p>Hybrid area detector</p> </td> </tr> <tr> <td> <p>Detector type</p> </td> <td>Bruker Photon II area detector</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>microfocus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Incoatec microfocus 3.0 (Ag) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>mirror optics</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>AgK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>0.56086</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Hexacarbonyl tungsten</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C6 O6 W</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.15</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.13</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.11</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>block</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>Re-crystallisation from solvent: Hexane</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>Bruker Instrument Service v6.2.6</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.\xxx.sfrm</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.sfrm (Bruker proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>Crystal Images:</p> <p>./pgw240059.vzs</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360288
<p>This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the <a title="Link to RODIN webpage on CCDC website" href="https://www.ccdc.cam.ac.uk/community/education-and-outreach/education/rodin/">CCDC website</a>, as well as in the following article: <a title="DOI URL" href="https://doi.org/10.1021/acs.jchemed.4c00797">https://doi.org/10.1021/acs.jchemed.4c00797</a></p> <p>RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license. </p> <p>The zip file contains X-ray diffraction images for Indomethacin. A final structure solution for this data can be found in the CSD.</p> <p>Other measurements for Indomethacin are available using Rigaku instrumentation (10.5281/zenodo.11489296) and STOE instrumentation (10.5281/zenodo.12568784).</p> <p>The tables below summarise the data collection parameters for the experiment.</p> <p> </p> <p><strong>General information</strong></p> <table> <tbody> <tr> <td> <p>Project</p> </td> <td> <p>Resource of Diffraction Images Newcastle (RODIN)</p> </td> </tr> <tr> <td> <p>Collection Site</p> </td> <td> <p> Newcastle University, UK</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td>pgw240058</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360288</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>INDMET13</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>three-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>Bruker D8 Venture</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>Bruker</td> </tr> <tr> <td> <p>Detector</p> </td> <td>Hybrid area detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td> <p>Bruker Photon II area detector</p> </td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>microfocus sealed X-ray tube</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>Incoatec microfocus 3.0 (cu) X-ray Source</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>mirror optics</td> </tr> </tbody> </table> <p> </p> <p><strong>Experimental information</strong></p> <table> <tbody> <tr> <td> <p>Collection probe</p> </td> <td>x-ray</td> </tr> <tr> <td> <p>Radiation type</p> </td> <td>CuK\a</td> </tr> <tr> <td> <p>Wavelength (Å)</p> </td> <td>1.54178</td> </tr> <tr> <td> <p>Collection temperature (K)</p> </td> <td>150.0(2)</td> </tr> <tr> <td> <p>Collection pressure</p> </td> <td> <p>Sample was collected at atmospheric pressure</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Crystal information</strong></p> <table> <tbody> <tr> <td> <p>Chemical name</p> </td> <td>Indomethacin</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C19 H16 Cl N O4</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.23</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.09</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.03</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>plate</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td>As purchased, without need for recrystallisation</td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>Bruker Instrument Service v6.2.6</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.\xxx.sfrm</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.sfrm (Bruker proprietary image format)</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>Crystal Images:</p> <p>./pgw240058.vzs</p> </td> </tr> </tbody> </table> <p> </p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
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DANDI Archive for NWB datasets
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International Brain Laboratory public data
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OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.