cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc28x82k
title: CCDC 2112528: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x83l
title: CCDC 2112529: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x84m
title: CCDC 2112530: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x85n
title: CCDC 2112531: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x86p
title: CCDC 2112532: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x87q
title: CCDC 2112533: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x88r
title: CCDC 2112534: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x89s
title: CCDC 2112535: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8bt
title: CCDC 2112536: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8cv
title: CCDC 2112537: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8dw
title: CCDC 2112538: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8fx
title: CCDC 2112539: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8gy
title: CCDC 2112540: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8hz
title: CCDC 2112541: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8j0
title: CCDC 2112542: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8k1
title: CCDC 2112543: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8l2
title: CCDC 2112544: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8m3
title: CCDC 2112545: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8n4
title: CCDC 2112546: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8p5
title: CCDC 2112547: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8q6
title: CCDC 2112548: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8r7
title: CCDC 2112549: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28x8s8
title: CCDC 2112550: Experimental Crystal Structure Determination

description: Related Article: A. van der Lee, M. Polentarutti, Gilles H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli|2022|J.Phys.Chem.Lett.|13|406|doi:10.1021/acs.jpclett.1c03221
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2933p7
title: CCDC 2118158: Experimental Crystal Structure Determination

description: Related Article: Su jing|2024|CSD Communication|||
description: Related Article: Tong Zhou, Qianya Cheng, Lei Zhang, Duoteng Zhang, Lin Li, Tianyue Jiang, Ling Huang, Heng Xu, Ming Hu, Su Jing|2022|Chem.Eng.Journal|438|135637|doi:10.1016/j.cej.2022.135637
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29cb89
title: CCDC 2126050: Experimental Crystal Structure Determination

description: Related Article: Sherzod N. Zhurakulov, Nilufar Z. Mamadalieva, Valentina I. Vinogradova, Adriano Mollica, Eleonora Procino, Kambarali K. Turgunov, Mukaddas R. Umarova, Ekaterina O. Terenteva and Shakhnoz S. Azimova|2025|Chem. Sel.|10|e01526|doi:10.1002/slct.202501526
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29cb9b
title: CCDC 2126051: Experimental Crystal Structure Determination

description: Related Article: Sherzod N. Zhurakulov, Nilufar Z. Mamadalieva, Valentina I. Vinogradova, Adriano Mollica, Eleonora Procino, Kambarali K. Turgunov, Mukaddas R. Umarova, Ekaterina O. Terenteva and Shakhnoz S. Azimova|2025|Chem. Sel.|10|e01526|doi:10.1002/slct.202501526
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29cbbc
title: CCDC 2126052: Experimental Crystal Structure Determination

description: Related Article: Sherzod N. Zhurakulov, Nilufar Z. Mamadalieva, Valentina I. Vinogradova, Adriano Mollica, Eleonora Procino, Kambarali K. Turgunov, Mukaddas R. Umarova, Ekaterina O. Terenteva and Shakhnoz S. Azimova|2025|Chem. Sel.|10|e01526|doi:10.1002/slct.202501526
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29gq7r
title: CCDC 2129304: Experimental Crystal Structure Determination

description: Related Article: Bianca da Costa Bernardo Port, Gabriela Schneider-Rauber*, Debora Fretes Argenta, Mihails Arhangelskis, Carlos Eduardo Maduro de Campos, Adailton João Bortoluzzi, and Thiago Caon*|2022|Mol.Pharmaceutics|19|2164|doi:10.1021/acs.molpharmaceut.2c00031
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.10522816
title: An updated modular set of synthetic spectral energy distributions for young stellar objects

description: These are the models released with the following publication:

An updated modular set of synthetic spectral energy distributions for young stellar objects (Richardson et al. 2024).

This is a set of young stellar object (YSO) models with associated spectral energy distributions (SEDs) calculated through radiative transfer. It is a significant update to the data published alongside Robitaille (2017, R17). It contains the parameters shaping each model and adds the newly calculated parameters of envelope mass, average dust temperature, disk stability, and line-of-sight extinction. It also makes explicit quantities, such as source luminosity, that were left implicit in the previous release. This set also convolves the SEDs with several new filters, primarily those on the James Webb Space Telescope, and adds a script to facilitate convolution of these models with additional filters as desired by users. All data included in Version 1.1 of the R17 set (the most recent) are included here.

Like their predecessors, these models are versioned. Updates will be released as more models are completed or other changes are made.

Files unzip to r+24_models-{version}/{geometry}. "files.tar.gz" contains scripts for SED convolution and main sequence comparison, the opacity to absorption of dust used in the radiative transfer calculations, main sequence T/L values used for results in the accompanying work, and reference material for the contents of the dataset and latest version.

The primary use of these models is as templates for SED fitting. The R17 models were structured for use with the sedfitter python package, which enables fitting and analysis of the fit results. For a version of sedfitter which accommodates the new additions, use this fork.
DOI: 10.5281/zenodo.8114592
title: An updated modular set of synthetic spectral energy distributions for young stellar objects

description: These are the models released with the following publication:

An updated modular set of synthetic spectral energy distributions for young stellar objects (Richardson et al. 2024).

This is a set of young stellar object (YSO) models with associated spectral energy distributions (SEDs) calculated through radiative transfer. It is a significant update to the data published alongside Robitaille (2017, R17). It contains the parameters shaping each model and adds the newly calculated parameters of envelope mass, average dust temperature, disk stability, and line-of-sight extinction. It also makes explicit quantities, such as source luminosity, that were left implicit in the previous release. This set also convolves the SEDs with several new filters, primarily those on the James Webb Space Telescope, and adds a script to facilitate convolution of these models with additional filters as desired by users. All data included in Version 1.1 of the R17 set (the most recent) are included here.

Like their predecessors, these models are versioned. Updates will be released as more models are completed or other changes are made.

Files unzip to r+24_models-{version}/{geometry}. "files.tar.gz" contains scripts for SED convolution and main sequence comparison, the opacity to absorption of dust used in the radiative transfer calculations, main sequence T/L values used for results in the accompanying work, and reference material for the contents of the dataset and latest version.

The primary use of these models is as templates for SED fitting. The R17 models were structured for use with the sedfitter python package, which enables fitting and analysis of the fit results. For a version of sedfitter which accommodates the new additions, use this fork.
DOI: 10.5281/zenodo.15685047
title: Dataset for the study: Organic matter stoichiometry regulates the continental shelf carbon pump efficiency of the northwest European shelf seas

description: This dataset supports a study on the impact of variable organic matter stoichiometry on carbon cycling in the northwest European shelf seas. Using the SCHISM-ECOSMO-CO2 modeling system, the study examines how variations in the C:N:P ratios of marine organic matter influence the regional organic and inorganic carbon budgets, with a focus on export fluxes.

The dataset includes carbon stocks, cross-shelf volume and tracer fluxes, and associated geographical information. Data are provided as numpy arrays, organized by tracer and transect. Coordinates and contour node indices are included to indicate transect locations. A set of Jupyter Notebooks is provided to reproduce the results and figures presented in the study.