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107 results for “X-ray diffraction data”
In-situ grazing-incidence X-ray diffraction data of the crystallization process of organic-inorganic methylammonium lead bromide perovskite (MAPbBr3) via employing an isopropanol antisolvent. Raw Data
<p>The dataset contains 400 diffraction images from a 40 second in-situ grazing-incidence wide-angle X-ray scattering measurement of the crystallization process of organic-inorganic methylammonium lead bromide perovskite (MAPbBr3) on a glass substrate. The crystallization is initiated via employing an isopropanol antisolvent during the spin-coating of the perovskite precursor solution. 40 µL of MAPbBr3 solution (4:1 DMF/DMSO solvent mixture) was applied on plasma-cleaned glass substrate in a chamber with kapton windows. The two-phase spin-coating regime included 10 seconds at 1000 rpm followed by 30 seconds at 2000 rpm, 200 µL of antisolvent was dispensed at t = 30 s.</p> <p> </p> <p> </p> <p>The data was acquired at the P08 Beamline at PETRA III (DESY Hamburg). Acquisition parameters:</p> <p> </p> <ul> <li> <p>X-ray wavelength: 0.6888 nm</p> </li> <li> <p>Sample detector distance: 809 mm</p> </li> <li> <p>Incidence angle: 0.5 deg.</p> </li> <li> <p>Detector model: XRD 1621 CN3 EHS</p> </li> <li> <p>Acquisition rate : 10 frames per second (10 Hz)</p> </li> <li> <p>Direct beam position (pixels): 545, 222</p> </li> </ul>
Data bundle for "Advancing characterisation with statistics from correlative electron diffraction and X-ray spectroscopy, in the scanning electron microscope"
<p>Prepared by Tom McAuliffe (t.mcauliffe17@imperial.ac.uk)</p> <p>This repository is a release of the raw data and analysis results for: 'Advancing characterisation with statistics from correlative <br> electron diffraction and X-ray spectroscopy, in the scanning electron microscope' <br> https://doi.org/10.1016/j.ultramic.2020.112944</p> <p>The raw data is given as 'RawData.h5' - this contains patterns, spectra, and metadata in the Bruker-exported format.</p> <p>Outputs of our analysis code (which will be made available via AstroEBSD) are contained in 'PCA_Outputs' subfolders. Exported plots and <br> .mat results files are contained within. These are organised by Figure number in the paper.</p> <p>The provided results are divided into two major sections:<br> (1) Variation in the variance tolerance limit (and corresponding numbers of retained components), and the weighting of the PCA in favour of EBSD or EDS information.<br> RCCs are validated by cross-correlation with the corresponding raw data point pattern and/or spectrum. <br> (2) Full outputs of PCA analysis having varied the weighting parameter. This contains IPF maps, quantified chemical maps, PC scores, and label maps. <br> </p>
Raw data for article "In Situ Synchrotron X-Ray Diffraction Characterization of Corrosion Products of a Ti-Based Metallic Glass for Implant Applications" Gostin et al 2018
<p>This repository contains raw data for the article "In Situ Synchrotron X-Ray Diffraction Characterization of Corrosion Products of a Ti-Based Metallic Glass for Implant Applications" by Gostin et al. 2018 in Advanced Healthcare Materials, 7, 1800338 (https://doi.org/10.1002/adhm.201800338).</p> <p>Most data comes from one beamtime at the Diamond synchrotron in the UK in May 2016. It consists of X-ray diffraction images taken in situ in artificial corrosion pits on a Ti-based metallic glass.</p> <p>Please see the README file for more details.</p>
X-Ray Diffraction data from Membrane transport protein AcrB, V612F mutant with bound minocycline, source of 9FHC structure
<p>Crystals were grown of the membrane transport protein AcrB, V612F mutant, with bound minocycline. </p> <p>X-ray diffraction data of this upload: 400 frames of 0.5° width were collected on 2007-04-30 at the X06SA beamline of Swiss Light Source at Paul-Scherrer-Institute (Switzerland).</p> <p>The data can be processed with XDS; XDS.INP is provided as part of the upload.</p> <p>The data are the basis of the PDB 9FHC structure.</p>
X-ray diffraction data for hexagonal porcine pepsin.
<p>Crystallographic Information File (cif) for structure factor data obtained from the hexagonal crystal form of porcine pepsin. </p>
Data set for "Quantification of amorphous siliceous fly ash in hydrating blended cement pastes by X-ray powder diffraction"
<p>The main data is XRD patterns originally collected as xrdml and converted into rd format.</p> <p>The data set for the manuscript:</p> <p>Quantification of amorphous siliceous fly ash in hydrating blended cement pastes by X-ray powder diffraction</p> <p>Xuerun Li<sup>a</sup>, Ruben Snellings<sup>b</sup> and Karen L. Scrivener<sup>a</sup></p> <p><sup>a</sup>Laboratory of Construction Materials, Swiss Federal Institute of Technology in Lausanne (EPFL), Station 12, CH-1015 Lausanne, Switzerland</p> <p><sup>b</sup>Sustainable Materials Management, Flemish Institute of Technological Research (VITO), Boeretang 200, 2400 Mol, Belgium<br> </p>
X-ray diffraction data for SARS-CoV2 spike glycoprotein N-terminal heptad repeat domain + SARS-CoV2(QEYKKEKE)
<p>X-ray diffraction dataset for SARS-CoV2 spike glycoprotein N-terminal heptad repeat domain + SARS-CoV2(QEYKKEKE) collected at the AMX beamline (17-ID-1) at the National Synchrotron Lightsource II, Brookhaven National Laboratory, Upton, NY, USA.</p> <p>Final XDS.INP file generated by autoPROC.</p> <p>Serialized request document for vector collection from LSDC.</p> <p>KB mirrors</p> <p>Detector: EigerX9M (Si)</p> <p>Approx. photon flux at 13475eV: 4E12 ph/s</p> <p>Approx. beam size: 5 x 7 um</p>
Raw Data: Gold Coated ZnO Microstructures by Bragg Coherent X-Ray Diffraction Imaging
<p>Two sets of raw data from gold coated ZnO microstructure (rod) investigated by Bragg coherent X-ray diffraction imaging used in publication: "Visualizing Intrinsic 3D-Strain Distribution in Gold Coated ZnO Microstructures by Bragg Coherent X-Ray Diffraction Imaging and Transmission Electron Microscopy with Respect to Piezotronic Applications" (<a href="https://doi.org/10.1002/aelm.202100546">https://doi.org/10.1002/aelm.202100546</a>)</p> <p>Included is data from two different spatial positions along the c-axis of the ZnO rod. Futher on called position 1 (P1) and position 2 (P2). For each position there is a .nxs file of a rocking scan around the {10-10} Bragg reflection, collected by a 2D detector and other recorded values, e.g. motor positions, counter values. </p>
Diffraction data underpinning the structure of StayGold determined by X-ray crystallography (PDB code 8BXT)
<p>Raw diffraction data underpinning the crystal structure of StayGold fluorescent protein.</p> <p>This is the raw data underpinning PDB entry 8BXT.</p>
Time- and angle-resolved photoemission spectroscopy data and time-resolved X-ray diffraction data of TbTe3
<p>Time- and angle-resolved photoemission spectroscopy data of bulk terbium tritelluride (TbTe3, unidirectional charge-density-wave phase, T=100K) using a laser-based femtosecond XUV source and a hemispherical analyzer for photoelectron detection at the Fritz-Haber-Institute, Berlin, Germany. The 3D (angle, energy, pump-probe-delay) datasets include the photoemission intensities for various pump-laser fluences.</p> <p>The time-resolved X-ray diffraction data were obtained at the Femto hard X-ray slicing source at the Swiss Light Source, and include the charge-density-wave superlattice (2 10 1+q_CDW) peak intensities as functions of pump-probe-delay for various pump-laser fluences.</p> <p>The data and associated metadata are stored in the NeXus data format (https://www.nexusformat.org/).</p>
Experimental X-ray Diffraction Data for "Cooling-Induced Order-Disorder Phase Transition in CsPbBr3 Nanocrystal Superlattices"
<p>Experimental X-ray diffraction data: </p> <p>-- temperature-dependent diffraction patterns (theta:2theta, rocking curves) for C18 and C8 CsPbBr3 nanocrystal superlattice samples;</p> <p>-- room temperature diffraction patterns (theta:2theta, rocking curves) for C6, C8, C10, C12, and C18 CsPbBr3 nanocrystal superlattices;</p> <p>in all files, first column is angle in degrees and the second column is intensity.</p>
[Data] Acoustic emission signature of martensitic transformation in Laser Powder Bed Fusion of Ti6Al4V-Fe, supported by operando X-ray diffraction
<p>The dataset for this study focuses on investigating Acoustic Emission (AE) monitoring in the Laser Powder Bed Fusion (LPBF) process, using premixed Ti6Al4V-(x wt%) Fe, where x = 0, 3, and 6. By employing a structure-borne AE sensor, we analyze AE data statistically, uncovering notable discrepancies within the 50-750 kHz frequency range. Leveraging Machine Learning (ML) methodologies, we accurately predict composition for particular processing conditions. These fluctuations in AE signals primarily arise from unique microstructural alterations linked to martensitic phase transformation, corroborated by operando synchrotron X-ray diffraction and post-mortem SEM and EBSD analysis. Moreover, cracks are evident at the periphery of the printed parts, stemming from local inadequate heat input during the blending of Ti6Al4V with added Fe powder. These cracks are discerned via AE signals subsequent to the cessation of the laser beam, correlating with the presence of brittle intermetallics at their junction. This study highlights for the first time the potential of AE monitoring in reliably detecting footprints of martensitic transformations during the LPBF process. Additionally, AE is shown to prove valuable for assessing crack formations, particularly in scenarios involving premixed powders and necessitating precise selection of processing parameters, notably at part edges.</p>
Single Crystal X-ray diffraction data for D-phgAT
<p>Single Crystal X-ray diffraction data for Dpg-AT from <em>Pseudomonas stutzeri. </em>Data collected at Diamond Light Source, on beamline I03 on 18/02/2017.</p>
X-ray diffraction data set for PDB 9G3L: LecB from PA01 in complex with beta-fucosylamide-indole derivative
<p>X-ray diffraction images collected on proxima 1 Soleil the 7th of march 2024 at SOLEIL synchrotron, Saint Aubin, France for PDB ID 9G3L using a DECTRIS EIGER X 16M detector. X-ray dataset and xdsme processing for the structure of LecB from <em>Pseudomonas aeruginosa</em> PA01 strain in complex with synthetic beta-fucosylamide-indole derivative. Images 1-900 were removed during processing and resolution was cut to 1.74 angstrom.</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>
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>
RODIN X-ray Diffraction Data 2360286
<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 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile (Y polymorph) collected using Bruker instrumentation. A final structure solution for this data can be found in the CSD. </p> <p>This data is part of a collection of measurements of different polymorphs of 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile; images for R polymorph using Bruker instrumentation (10.5281/zenodo.11961787) are also available, as well as ON polymorph (10.5281/zenodo.11923793) and Y polymorph (10.5281/zenodo.11922803) and R polymorph (10.5281/zenodo.11921904) using Rigaku instrumentation.</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>pgw240056</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360286</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>QAXMEH87</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>Bruker Photon II area detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>Hybrid 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 (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>5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C12 H9 N3 O2 S</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.3</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.11</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.06</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>yellow</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td> <p>Crystal grown using ENaCt method with dimethylsulfoxide solvent.</p> </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>./pgw240056.vzs</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2360285
<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 websit</a>e, 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 L-alanine using Bruker instrumentation. A final structure solution for this data can be found in the CSD.</p> <p>Other measurements for L-alanine are available using a Rigaku instrument and Cu X-ray radiation with a constant (10.5281/zenodo.11657676) or variable (10.5281/zenodo.11657829) frame exposure time, Mo X-ray wavelength (10.5281/zenodo.11657765), as well as measurements using STOE instrumentation (10.5281/zenodo.12568551) and synchrotron radiation at Diamond Light Source (10.5281/zenodo.11946282).</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>pgw240055</td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2360285</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>LALNIN97</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> <p>Bruker</p> </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 (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>L-alanine</td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C3 H7 N O2</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.21</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>0.06</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>colourless</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>prism</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>./pgw240055.vzs</p> </td> </tr> </tbody> </table>
RODIN X-ray Diffraction Data 2366176
<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: https://doi.org/10.1021/acs.jchemed.4c00797</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 7,7,8,8-tetracyanoquinodimethanide using STOE instrumentation. A final structure solution for this data can be found in the CSD.</p> <p>Other measurements for 7,7,8,8 -tetracyanoquinodimethanide are available using Rigaku instrumentation (10.5281/zenodo.11489452) and Bruker instrumentation (10.5281/zenodo.12568659).</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> STOE, Darmstadt, Germany (measured by John Kollath)</p> </td> </tr> <tr> <td> <p>Sample Label</p> </td> <td> <p> 40mm</p> </td> </tr> <tr> <td> <p>Linked CCDC number</p> </td> <td>2366176</td> </tr> <tr> <td> <p>CSD Refcode</p> </td> <td> <p>TCYQME11</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Instrument information</strong></p> <table> <tbody> <tr> <td> <p>Instrument</p> </td> <td>Eulerian 4-circle diffractometer</td> </tr> <tr> <td> <p>Instrument type</p> </td> <td>STOE STADIVARI</td> </tr> <tr> <td> <p>Instrument manufacturer</p> </td> <td>STOE</td> </tr> <tr> <td> <p>Detector</p> </td> <td>photon-counting detector</td> </tr> <tr> <td> <p>Detector type</p> </td> <td>EIGER21MCDTE</td> </tr> <tr> <td> <p>X-ray source</p> </td> <td>AntonPaar_Cu</td> </tr> <tr> <td> <p>X-ray source type</p> </td> <td>None</td> </tr> <tr> <td> <p>X-ray monochromator</p> </td> <td>Graded multilayer mirror</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>1.54186</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> <p> 7,7,8,8 -tetracyanoquinodimethanide</p> </td> </tr> <tr> <td> <p>Chemical formula</p> </td> <td>C12 H4 N4</td> </tr> <tr> <td> <p>Crystal max size (mm)</p> </td> <td>0.12</td> </tr> <tr> <td> <p>Crystal mid size (mm)</p> </td> <td>0.08</td> </tr> <tr> <td> <p>Crystal min size (mm)</p> </td> <td>0.04</td> </tr> <tr> <td> <p>Crystal colour</p> </td> <td>yellow</td> </tr> <tr> <td> <p>Crystal habit</p> </td> <td>block</td> </tr> <tr> <td> <p>Sample preparation</p> </td> <td> <p> Re-crystallisation from solvent: Acetonitrile</p> </td> </tr> </tbody> </table> <p> </p> <p><strong>Software information</strong></p> <table> <tbody> <tr> <td> <p>Software for data collection</p> </td> <td>X-Area Pilatus3_SV 1.31.175.0 (STOE 2021)</td> </tr> </tbody> </table> <p> </p> <p><strong>File information</strong></p> <table> <tbody> <tr> <td> <p>Image folders</p> </td> <td> <p>.\xxx.xi</p> </td> </tr> <tr> <td> <p>Image format</p> </td> <td> <p>.xi</p> </td> </tr> <tr> <td> <p>Additional files</p> </td> <td> <p>X-AREA input files:</p> <p>./40mm.x </p> <p>Crystal Images:</p> <p>None</p> </td> </tr> </tbody> </table>
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
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
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.