cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/umkrdqfxyjcilq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H22N2O2S/c24-19-21(9-3-8-20-10-12-22-13-11-20)14-17-16-5-2-1-4-15(16)6-7-18(17)23-19/h1-2,4-7H,3,8-14H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 179.9, 144.8, 130.3, 129.6, 128.6 (2C), 127.5, 125.5, 122.4, 115.5, 110.2, 66.1 (2C), 55.4, 53.9, 53.2 (2C), 46.2, 21.3.
DOI: 10.14272/umkrdqfxyjcilq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H22N2O2S/c24-19-21(9-3-8-20-10-12-22-13-11-20)14-17-16-5-2-1-4-15(16)6-7-18(17)23-19/h1-2,4-7H,3,8-14H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 7.99 (d, J = 8.0 Hz, 1H), 7.95 (d, J = 9.0 Hz, 1H), 7.82–7.80 (m, 1H), 7.67–7.63 (m, 1H), 7.57–7.53 (m, 1H), 7.31 (d, J = 9.0 Hz, 1H), 5.07 (s, 2H), 4.02 (t, J = 7.4 Hz, 2H), 3.47 (t, J = 4.5 Hz, 4H), 2.40–2.35 (m, 6H), 2.06–1.99 (m, 2H).
DOI: 10.5281/zenodo.7838605
title: Test dataset for Lagarangian particle

description: C-grid lat-lon surface velocity derived from AVISO sea-surface height product. This is used as a test case for Lagrangian particle simulation
DOI: 10.5281/zenodo.7916559
title: Test dataset for python Lagarangian particle package seaduck

description: Test datasets for seaduck. Including: 1. C-grid lat-lon surface velocity derived from AVISO sea-surface height product. 2. 3-Month subset from monthly mean ECCOv4r4 product. 3. A single layer of a snapshot from HYCOM. 4. Several small datasets from MITgcm runs, inherited from test dataset of python package oceanspy
DOI: 10.5281/zenodo.7949168
title: Test dataset for python Lagarangian particle package seaduck

description: Test datasets for seaduck. Including: 1. C-grid lat-lon surface velocity derived from AVISO sea-surface height product. 2. 3-Month subset from monthly mean ECCOv4r4 product. 3. Two small datasets from MITgcm runs with rectilinear and curvilinear grid, inherited from test dataset of python package oceanspy
DOI: 10.5519/qd.gn49kkxd
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (40 records)
DOI: 10.17909/cq9p-en24
title: FUSE LCII giants

description: FUSE spectra of two luminosity class II giant stars
DOI: 10.5519/qd.y6a36i48
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (6 records)
DOI: 10.5519/qd.90vgozef
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (9 records)
DOI: 10.5519/qd.wr5ilx07
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1 records)
DOI: 10.34740/kaggle/dsv/5718451
title: USGS Texas Streamgages May 2023
DOI: 10.6084/m9.figshare.22941242
title: (WIT2023) Mapeamento Detalhado WIT - Fatores de Atração, Permanência e Evasão

description: Aqui encontram-se os dados completos e detalhados do Mapeamento Sistemático da Literatura realizado dos artigos disponíveis nos Anais do <em>Women in Information Technology</em> (WIT), dos anos de 2016 a 2022. Os dados referem-se aos fatores que motivam a atração, permanência e o abandono de mulheres nas áreas da Computação, objetivo do trabalho submetido ao WIT 2023, intitulado "Fatores de Atração, Evasão e Permanência de Mulheres nas Áreas da Computação".
DOI: 10.6084/m9.figshare.22941242.v1
title: (WIT2023) Mapeamento Detalhado WIT - Fatores de Atração, Permanência e Evasão

description: Aqui encontram-se os dados completos e detalhados do Mapeamento Sistemático da Literatura realizado dos artigos disponíveis nos Anais do <em>Women in Information Technology</em> (WIT), dos anos de 2016 a 2022. Os dados referem-se aos fatores que motivam a atração, permanência e o abandono de mulheres nas áreas da Computação, objetivo do trabalho submetido ao WIT 2023, intitulado "Fatores de Atração, Evasão e Permanência de Mulheres nas Áreas da Computação".
DOI: 10.5519/qd.9bt44ybt
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (67 records)
DOI: 10.5519/qd.dtcfmtc6
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (367 records)
DOI: 10.5281/zenodo.7944665
title: Dataset for building the dashboard for monitoring oral health services in Primary Health Care in Brazil

description: It is an unprecedented digital technology that provides indicators of oral health, calculated using data from the Sistema de Informação em Saúde para a Atenção Básica (SISAB) from 2016 onwards, at the municipal, state, regional, and national disaggregation levels. The monitoring dashboard was set up in the following stages: the creation of spreadsheets for mapping the data source; configuration files for the extracted SISAB data to calculate the indicators; scripts to orchestrate automated extraction; storage of calculated indicators in an analytical database hosted on Google Cloud; and double validation (manual and automated). Within the panel, accessible via URL, the 53 previously validated indicators from the dimensions of "Provision and Management of Oral Health Services" were made available for the free access in graphs, maps, and tables that allow for geographic, temporal, population size, and Human Development Index comparisons. The dashboard proves to be a valuable tool for the qualification and use of SISAB data. Automating information and its periodic dissemination will promote the culture of monitoring, making it a daily practice for oral health professionals, reducing the fragmentation of health information, and expanding the evaluative capacity of managers and healthcare professionals in Primary Health Care. Access the dashboard: Dashboard_oral health
description: Financial support received from the Fundação de Amparo à Pesquisa de Minas Gerais, Programa de Pesquisa para o SUS. (PPSUS APQ-00763-20).
description: {"references": ["Ferreira RC, Chalub, LLFH, Senna MIB et al. Dataset for building the dashboard for monitoring oral health services in Primary Health Care in Brazil. DOI: 10.5281/zenodo.7944665"]}
DOI: 10.5281/zenodo.7944664
title: Dataset for building the dashboard for monitoring oral health services in Primary Health Care in Brazil

description: It is an unprecedented digital technology that provides indicators of oral health, calculated using data from the Sistema de Informação em Saúde para a Atenção Básica (SISAB) from 2016 onwards, at the municipal, state, regional, and national disaggregation levels. The monitoring dashboard was set up in the following stages: the creation of spreadsheets for mapping the data source; configuration files for the extracted SISAB data to calculate the indicators; scripts to orchestrate automated extraction; storage of calculated indicators in an analytical database hosted on Google Cloud; and double validation (manual and automated). Within the panel, accessible via URL, the 53 previously validated indicators from the dimensions of "Provision and Management of Oral Health Services" were made available for the free access in graphs, maps, and tables that allow for geographic, temporal, population size, and Human Development Index comparisons. The dashboard proves to be a valuable tool for the qualification and use of SISAB data. Automating information and its periodic dissemination will promote the culture of monitoring, making it a daily practice for oral health professionals, reducing the fragmentation of health information, and expanding the evaluative capacity of managers and healthcare professionals in Primary Health Care. Access the dashboard: Dashboard_oral health
description: Financial support received from the Fundação de Amparo à Pesquisa de Minas Gerais, Programa de Pesquisa para o SUS. (PPSUS APQ-00763-20).
description: {"references": ["Ferreira RC, Chalub, LLFH, Senna MIB et al. Dataset for building the dashboard for monitoring oral health services in Primary Health Care in Brazil. DOI: 10.5281/zenodo.7944665"]}
DOI: 10.5519/qd.f1wfpk01
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1334 records)
DOI: 10.5519/qd.go7062gh
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (59 records)
DOI: 10.5519/qd.oayq0pvs
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (40 records)
DOI: 10.5519/qd.emqynmld
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (4 records)
DOI: 10.5519/qd.e5l5xvs2
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (125 records)
DOI: 10.5519/qd.gwfmu1qy
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (62 records)
DOI: 10.5519/qd.u12muj2o
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (152 records)
DOI: 10.5519/qd.bezjj4st
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (7 records)
DOI: 10.5519/qd.emjgblpq
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (200 records)
DOI: 10.5517/ccdc.csd.cc1lprlm
title: CCDC 1480671: Experimental Crystal Structure Determination

description: Related Article: Abhineet Verma, Daichi Enomoto, Koichi Iwata, Satyen Saha|2023|J.Phys.Chem.B|127|4154|doi:10.1021/acs.jpcb.3c01674
description: Related Article: Abhineet Verma, S. K. Saddam Hossain, Sailaja S. Sunkari, Joseph Reibenspies, Satyen Saha|2021|New J.Chem.|45|2696|doi:10.1039/D0NJ04020G
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.cc1lprmn
title: CCDC 1480672: Experimental Crystal Structure Determination

description: Related Article: Abhineet Verma, Daichi Enomoto, Koichi Iwata, Satyen Saha|2023|J.Phys.Chem.B|127|4154|doi:10.1021/acs.jpcb.3c01674
description: Related Article: Abhineet Verma, S. K. Saddam Hossain, Sailaja S. Sunkari, Joseph Reibenspies, Satyen Saha|2021|New J.Chem.|45|2696|doi:10.1039/D0NJ04020G
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.cc1lprnp
title: CCDC 1480673: Experimental Crystal Structure Determination

description: Related Article: Abhineet Verma, Daichi Enomoto, Koichi Iwata, Satyen Saha|2023|J.Phys.Chem.B|127|4154|doi:10.1021/acs.jpcb.3c01674
description: Related Article: Abhineet Verma, S. K. Saddam Hossain, Sailaja S. Sunkari, Joseph Reibenspies, Satyen Saha|2021|New J.Chem.|45|2696|doi:10.1039/D0NJ04020G
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.cc22d9ng
title: CCDC 1918455: Experimental Crystal Structure Determination

description: Related Article: Abhineet Verma, Daichi Enomoto, Koichi Iwata, Satyen Saha|2023|J.Phys.Chem.B|127|4154|doi:10.1021/acs.jpcb.3c01674
description: Related Article: Abhineet Verma, S. K. Saddam Hossain, Sailaja S. Sunkari, Joseph Reibenspies, Satyen Saha|2021|New J.Chem.|45|2696|doi:10.1039/D0NJ04020G
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.cc22db4z
title: CCDC 1918470: Experimental Crystal Structure Determination

description: Related Article: Abhineet Verma, Daichi Enomoto, Koichi Iwata, Satyen Saha|2023|J.Phys.Chem.B|127|4154|doi:10.1021/acs.jpcb.3c01674
description: Related Article: Abhineet Verma, S. K. Saddam Hossain, Sailaja S. Sunkari, Joseph Reibenspies, Satyen Saha|2021|New J.Chem.|45|2696|doi:10.1039/D0NJ04020G
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.cc2cgyc5
title: CCDC 2189107: Experimental Crystal Structure Determination

description: Related Article: Ling Jiang, Kun He, Weikun Zeng, Zhi Qiao, Xizhong Song, Kaixiu Luo, Jingbo Chen, Jun Lin, Yi Jin|2023|J.Org.Chem.|88|5497|doi:10.1021/acs.joc.3c00011
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.cc2d053q
title: CCDC 2204692: Experimental Crystal Structure Determination

description: Related Article: Ling Jiang, Kun He, Weikun Zeng, Zhi Qiao, Xizhong Song, Kaixiu Luo, Jingbo Chen, Jun Lin, Yi Jin|2023|J.Org.Chem.|88|5497|doi:10.1021/acs.joc.3c00011
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.cc2d42rd
title: CCDC 2208463: Experimental Crystal Structure Determination

description: Related Article: Shao-Cong Zhan, Jing Sun, Qiu Sun, Ying Han, Chao-Guo Yan|2023|J.Org.Chem.|88|5440|doi:10.1021/acs.joc.2c03094
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.cc2d42sf
title: CCDC 2208464: Experimental Crystal Structure Determination

description: Related Article: Shao-Cong Zhan, Jing Sun, Qiu Sun, Ying Han, Chao-Guo Yan|2023|J.Org.Chem.|88|5440|doi:10.1021/acs.joc.2c03094
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.cc2d42tg
title: CCDC 2208465: Experimental Crystal Structure Determination

description: Related Article: Shao-Cong Zhan, Jing Sun, Qiu Sun, Ying Han, Chao-Guo Yan|2023|J.Org.Chem.|88|5440|doi:10.1021/acs.joc.2c03094
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.cc2d42vh
title: CCDC 2208466: Experimental Crystal Structure Determination

description: Related Article: Shao-Cong Zhan, Jing Sun, Qiu Sun, Ying Han, Chao-Guo Yan|2023|J.Org.Chem.|88|5440|doi:10.1021/acs.joc.2c03094
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.cc2d4m9h
title: CCDC 2208976: Experimental Crystal Structure Determination

description: Related Article: Shao-Cong Zhan, Jing Sun, Qiu Sun, Ying Han, Chao-Guo Yan|2023|J.Org.Chem.|88|5440|doi:10.1021/acs.joc.2c03094
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.cc2djvtm
title: CCDC 2220741: Experimental Crystal Structure Determination

description: Related Article: Ranjay Shaw, Naveen Sihag, Swati Jain, Ruchi Sharma, M. Ramu Yadav|2023|J.Org.Chem.|88|5652|doi:10.1021/acs.joc.3c00141
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.cc2dkbjv
title: CCDC 2221197: Experimental Crystal Structure Determination

description: Related Article: Nicolai A. Aksenov, Dmitrii A. Aksenov, Daniil D. Ganusenko, Igor A. Kurenkov, Alexander V. Aksenov|2023|J.Org.Chem.|88|5639|doi:10.1021/acs.joc.3c00134
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.cc2dkbkw
title: CCDC 2221198: Experimental Crystal Structure Determination

description: Related Article: Nicolai A. Aksenov, Dmitrii A. Aksenov, Daniil D. Ganusenko, Igor A. Kurenkov, Alexander V. Aksenov|2023|J.Org.Chem.|88|5639|doi:10.1021/acs.joc.3c00134
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.cc2dkd8n
title: CCDC 2221251: Experimental Crystal Structure Determination

description: Related Article: Shao-Cong Zhan, Jing Sun, Qiu Sun, Ying Han, Chao-Guo Yan|2023|J.Org.Chem.|88|5440|doi:10.1021/acs.joc.2c03094
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.cc2dkd9p
title: CCDC 2221252: Experimental Crystal Structure Determination

description: Related Article: Shao-Cong Zhan, Jing Sun, Qiu Sun, Ying Han, Chao-Guo Yan|2023|J.Org.Chem.|88|5440|doi:10.1021/acs.joc.2c03094
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.cc2f1r19
title: CCDC 2236000: Experimental Crystal Structure Determination

description: Related Article: Ranjay Shaw, Naveen Sihag, Swati Jain, Ruchi Sharma, M. Ramu Yadav|2023|J.Org.Chem.|88|5652|doi:10.1021/acs.joc.3c00141
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.cc2fbt7v
title: CCDC 2244717: Experimental Crystal Structure Determination

description: Related Article: Nicolai A. Aksenov, Dmitrii A. Aksenov, Daniil D. Ganusenko, Igor A. Kurenkov, Alexander V. Aksenov|2023|J.Org.Chem.|88|5639|doi:10.1021/acs.joc.3c00134
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: 10.21227/pgat-ha40
title: A Dataset of Thermal Infrared (TIR) Images of Vineyards and Pseudo-coloring RGB Images of the Plant’s Stressed Areas.

description: This article describes a dataset of high-resolution visible-spectrum (RGB) and thermal infrared (TIR) images of two vineyards (Vitis vinifera L.) with varieties of Mouhtaro and Merlot, which was captured by Unmanned Aerial Vehicle (UAV) carrying TIR and RGB sensors three times in a cultivation period. The RGB and TIR images are used initially for the vineyards' canopy isolation from the soil and the detection of the leaves' stomatal closure, considering the temperature values differences of the plant's canopy, to generate RGB images with pseudo-coloring of the stressed areas in vineyards' canopy. The dataset contains 1659 raw TIR images and 596 RGB images with pseudo-coloring where plants' stressed areas exist, aligned, and cropped based on the TIR images' Field of View (FOV).
DOI: 10.26300/65pg-bc70
title: Data documentation for "Association between opioid use after hip fracture and one-year risk of subsequent hip fracture: a self-controlled case series analysis"
DOI: 10.18434/mds2-3006
title: A Guided Demonstration of the Counting Method Evaluation Tool (COMET) for Implementing the ISO 20391-2 Cell Counting Standard
DOI: 10.25345/c58w38c3s
title: MassIVE MSV000091989 - Cleavage of galectin-8 by the SARS-CoV-2 main protease
title: The data-dependent acquisition was used to detect the cleavage products resulting from the cleavage of galectin-8 by the SARS-CoV-2 main protease (Mpro). Samples were prepared by in-gel trypsin digestion of whole lanes each with galectin-8 incubated with SARS-CoV-2 Mpro for 2 hours.
DOI: 10.5517/ccdc.csd.cc2dm7v4
title: CCDC 2223036: Experimental Crystal Structure Determination

description: Related Article: Fabian Roesler, Máté Kovács, Clemens Bruhn, Zsolt Kelemen, Rudolf Pietschnig|2023|Organometallics|42|793|doi:10.1021/acs.organomet.3c00019
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.