cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.25505/fiz.icsd.cc23s8w2
title: CSD 1959754: Experimental Crystal Structure Determination

description: Related Article: Mohammad Usman, Vancho Kocevski, Mark D. Smith, Gregory Morrison, Weiguo Zhang, Theodore Besmann, P. Shiv. Halasyamani, Hans-Conrad zur Loye|2020|Inorg.Chem.|59|9699|doi:10.1021/acs.inorgchem.0c00936
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc23s8x3
title: CSD 1959755: Experimental Crystal Structure Determination

description: Related Article: Mohammad Usman, Vancho Kocevski, Mark D. Smith, Gregory Morrison, Weiguo Zhang, Theodore Besmann, P. Shiv. Halasyamani, Hans-Conrad zur Loye|2020|Inorg.Chem.|59|9699|doi:10.1021/acs.inorgchem.0c00936
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15139/s3/pob3dz
title: Worldview-2 images of San Cristobal (2015)

description: WorldView 2 Panchromatic (450-800 nm) images of 0.46 m resolution and multispectral (coastal blue: 400-450 nm; blue: 450-510 green: 510-580 nm; yellow: 585-625 nm; red: 630-690 nm; red edge: 705-745 nm; NIR1: 770-895 nm; NIR2: 860-1040 nm) images of 1.8 m resolution.
DOI: 10.15139/s3/z1iccn
title: Worldview-2 images of San Cristobal (2011)

description: WorldView 2 Panchromatic (450-800 nm) images of 0.46 m resolution and multispectral (coastal blue: 400-450 nm; blue: 450-510 green: 510-580 nm; yellow: 585-625 nm; red: 630-690 nm; red edge: 705-745 nm; NIR1: 770-895 nm; NIR2: 860-1040 nm) images of 1.8 m resolution.
DOI: 10.15139/s3/tg3fud
title: SIGTIERRAS Orthophoto Mosaic of Floreana

description: Mosaico generado a partir de las ortofotos a escala 1:5000 generadas a partir de fotografía aérea tomada por el Instituto Geográfico Militar entregadas como parte del contrato para la Toma de Fotografía Aérea (1:30000) y elaboración de Ortofotos (1:5000) para la ejecución del Catastro Rural. Siempre debera citarse la fuente de la siguiente manera: "Programa de Regularización y Administración de las Tierras Rurales del Ecuador, U.E. MAGAP-PRAT Mosaic generated from the 1: 5000 scale orthophotos generated from aerial photography taken by the Military Geographical Institute (IGM) delivered as part of the contract for the taking of Aerial Photography (1: 30000) and elaboration of Orthophotos (1: 5000) for the execution of the Rural Cadastre. The source should always be cited as follows: "Program for the Regularization and Administration of Rural Lands of Ecuador, U.E. MAGAP-PRAT
DOI: 10.15139/s3/oiabx4
title: Worldview-2 images of San Cristobal (2010)

description: WorldView 2 Panchromatic (450-800 nm) images of 0.46 m resolution and multispectral (coastal blue: 400-450 nm; blue: 450-510 green: 510-580 nm; yellow: 585-625 nm; red: 630-690 nm; red edge: 705-745 nm; NIR1: 770-895 nm; NIR2: 860-1040 nm) images of 1.8 m resolution.
DOI: 10.15139/s3/6522ri
title: Worldview-2 images of San Cristobal (2017)

description: WorldView 2 Panchromatic (450-800 nm) images of 0.46 m resolution and multispectral (coastal blue: 400-450 nm; blue: 450-510 green: 510-580 nm; yellow: 585-625 nm; red: 630-690 nm; red edge: 705-745 nm; NIR1: 770-895 nm; NIR2: 860-1040 nm) images of 1.8 m resolution.
DOI: 10.5281/zenodo.6519157
title: Tweezer-programmable 2D quantum walks in a Hubbard-regime lattice

description: Accompanying data and code for<em> </em><em>Tweezer-programmable 2D quantum walks in a Hubbard-regime lattice</em>.
DOI: 10.6084/m9.figshare.20277852
title: Post recovery experience among COVID-19 patients: A population-based study in Mangalore, India

description: SPSS spreadsheet containing raw data
DOI: 10.6084/m9.figshare.20277852.v1
title: Post recovery experience among COVID-19 patients: A population-based study in Mangalore, India

description: SPSS spreadsheet containing raw data
DOI: 10.25505/fiz.icsd.cc23shfv
title: CSD 1959957: Experimental Crystal Structure Determination

description: Related Article: Jiangyan Yuan, Hongwen Ma, Zheng Luo, Xi Ma, Qian Guo|2021|Minerals|11|36|
description: Related Article: A. Grzechnik, M. Meven, C. Paulmann, K. Friese|2020|J.Appl.Crystallogr.|53|9|doi:10.1107/S1600576719014201
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc23shgw
title: CSD 1959958: Experimental Crystal Structure Determination

description: Related Article: Jiangyan Yuan, Hongwen Ma, Zheng Luo, Xi Ma, Qian Guo|2021|Minerals|11|36|
description: Related Article: A. Grzechnik, M. Meven, C. Paulmann, K. Friese|2020|J.Appl.Crystallogr.|53|9|doi:10.1107/S1600576719014201
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc233pqn
title: CSD 1939971: Experimental Crystal Structure Determination

description: Related Article: Jean-Paul Laval, Jean-René Duclère, Vincent Couderc, Mathieu Allix, Cécile Genevois, Vincent Sarou-Kanian, Franck Fayon, Pierre-Eugène Coulon, Sébastien Chenu, Maggy Colas, Julie Cornette, Philippe Thomas, Gaëlle Delaizir|2019|Inorg.Chem.|58|16387|doi:10.1021/acs.inorgchem.9b01955
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc23vc0c
title: CCDC 1961742: Experimental Crystal Structure Determination

description: Related Article: Congjun Zhu, Jie Dong, Xueting Liu, Liuzhou Gao, Yue Zhao, Jin Xie, Shuhua Li, Chengjian Zhu|2020|Angew.Chem.,Int.Ed.|59|12817|doi:10.1002/anie.202005749
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.cc23gslz
title: CCDC 1950631: Experimental Crystal Structure Determination

description: Related Article: Zhehui Weng, Pengzhi Xiang, Jie Ling, Meixia Huang, Wenfeng Yang, Zhaofa Zheng, Xiujun Deng, Haidong Ju, Yao Huang|2020|J.Solid State Chem.|287|121326|doi:10.1016/j.jssc.2020.121326
description: Related Article: Zhehui Weng, Pengzhi Xiang, Jie Ling, Meixia Huang, Wenfeng Yang, Zhaofa Zheng, Xiujun Deng, Haidong Ju, Yao Huang|2020|J.Solid State Chem.|287|121326|doi:10.1016/j.jssc.2020.121326
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: 10.17632/s48xv5bbyv.1
title: CPR-3 - Chest Compression Depth Post-hoc Analysis

description: Data used in the post-hoc analysis of chest compression depth
DOI: 10.25505/fiz.icsd.cc23p184
title: CSD 1956635: Experimental Crystal Structure Determination

description: Related Article: Koichiro Fukuda, Takuya Eguchi, Fuminori Maekawa, Daisuke Urushihara, Toru Asaka, Hideto Yoshida, Emilie Béchade, Olivier Masson, Philippe Thomas|2020|Solid State Ionics|346|115219|doi:10.1016/j.ssi.2019.115219
description: Related Article: Koichiro Fukuda, Takuya Eguchi, Fuminori Maekawa, Daisuke Urushihara, Toru Asaka, Hideto Yoshida, Emilie Béchade, Olivier Masson, Philippe Thomas|2020|Solid State Ionics|346|115219|doi:10.1016/j.ssi.2019.115219
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc23zs1y
title: CSD 1965990: Experimental Crystal Structure Determination

description: Related Article: Tate O. Engstrand, Kaya Wei, Ryan Baumbach, Yan Xin, Susan E. Latturner|2020|Inorg.Chem.|59|2484|doi:10.1021/acs.inorgchem.9b03358
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc23zs2z
title: CSD 1965991: Experimental Crystal Structure Determination

description: Related Article: Tate O. Engstrand, Kaya Wei, Ryan Baumbach, Yan Xin, Susan E. Latturner|2020|Inorg.Chem.|59|2484|doi:10.1021/acs.inorgchem.9b03358
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.17632/rhc5s6zj88.2
title: Presymptomatic diagnosis of postoperative infection and sepsis

description: Blood samples and clinical/laboratory data were collected daily from patients undergoing elective surgery. A clinical adjudication panel identified patients with definite postoperative infection, some of whom developed sepsis. Transcriptomic data via illumina microarraays were acquired from sequential blood samples, collected up to three days prior to the development of clinical signs and symptoms of infection and and from matched patients with an uncomplicated recovery.
DOI: 10.5517/ccdc.csd.cc23zs30
title: CSD 1965992: Experimental Crystal Structure Determination

description: Related Article: Tate O. Engstrand, Kaya Wei, Ryan Baumbach, Yan Xin, Susan E. Latturner|2020|Inorg.Chem.|59|2484|doi:10.1021/acs.inorgchem.9b03358
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc23zs41
title: CSD 1965993: Experimental Crystal Structure Determination

description: Related Article: Tate O. Engstrand, Kaya Wei, Ryan Baumbach, Yan Xin, Susan E. Latturner|2020|Inorg.Chem.|59|2484|doi:10.1021/acs.inorgchem.9b03358
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc240bk2
title: CSD 1966533: Experimental Crystal Structure Determination

description: Related Article: Mateusz Dembowski, Corey D. Pilgrim, Sarah Hickam, Tyler Spano, Dallas Hamlin, Allen G. Oliver, William H. Casey, Peter C. Burns|2020|Inorg.Chem.|59|2495|doi:10.1021/acs.inorgchem.9b03390
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc23zrb6
title: CSD 1965968: Experimental Crystal Structure Determination

description: Related Article: Kevin U. Bareiß, Thomas Schleid|2020|Z.Krist. - Supplement issues|40|64|
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc240bl3
title: CSD 1966534: Experimental Crystal Structure Determination

description: Related Article: Mateusz Dembowski, Corey D. Pilgrim, Sarah Hickam, Tyler Spano, Dallas Hamlin, Allen G. Oliver, William H. Casey, Peter C. Burns|2020|Inorg.Chem.|59|2495|doi:10.1021/acs.inorgchem.9b03390
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.17632/btfhrsrvgd.1
title: Functionally resolved 16S rRNA gene reference BLAST databases of bacteria responsible for major biological processes in activated sludge

description: The Microbial Database for Activated Sludge (MiDAS) links identity of microbes with ecological functions they carry out during wastewater treatment (Nierychlo et al. 2020). The functionally resolved activated sludge specific full-length sequences of MiDAS were categorised based on ecological functions of bacteria to create seven reference BLAST databases with 263 full-length reference sequences representing ammonia oxidising bacteria (AOB), 27 representing Anammox bacteria, 593 representing nitrite oxidising bacteria (NOB), 10572 representing Denitrifying bacteria, 3853 representing polyphosphate accumulating organisms (PAO), 645 representing glycogen accumulating organisms (GAO) and 818 representing sulfate reducing bacteria.
DOI: 10.25505/fiz.icsd.cc240bm4
title: CSD 1966535: Experimental Crystal Structure Determination

description: Related Article: Mateusz Dembowski, Corey D. Pilgrim, Sarah Hickam, Tyler Spano, Dallas Hamlin, Allen G. Oliver, William H. Casey, Peter C. Burns|2020|Inorg.Chem.|59|2495|doi:10.1021/acs.inorgchem.9b03390
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc241jnd
title: CCDC 1967683: Experimental Crystal Structure Determination

description: Related Article: Adam Hotra, Priya Ragunathan, Pearly Shuyi Ng, Pattarakiat Seankongsuk, Amaravadhi Harikishore, Jickky Palmae Sarathy, Wuan-Geok Saw, Umayal Lakshmanan, Patcharaporn Sae-Lao, Nitin Pal Kalia, Joon Shin, Revathy Kalyanasundaram, Sivaraj Anbarasu, Krupakar Parthasarathy, Chaudhari Namrata Pradeep, Harshyaa Makhija, Peter Dröge, Anders Poulsen, Jocelyn Hui Ling Tan, Kevin Pethe, Thomas Dick, Roderick W. Bates, Gerhard Grüber|2020|Angew.Chem.,Int.Ed.|59|13295|doi:10.1002/anie.202002546
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.cc241jpf
title: CCDC 1967684: Experimental Crystal Structure Determination

description: Related Article: Adam Hotra, Priya Ragunathan, Pearly Shuyi Ng, Pattarakiat Seankongsuk, Amaravadhi Harikishore, Jickky Palmae Sarathy, Wuan-Geok Saw, Umayal Lakshmanan, Patcharaporn Sae-Lao, Nitin Pal Kalia, Joon Shin, Revathy Kalyanasundaram, Sivaraj Anbarasu, Krupakar Parthasarathy, Chaudhari Namrata Pradeep, Harshyaa Makhija, Peter Dröge, Anders Poulsen, Jocelyn Hui Ling Tan, Kevin Pethe, Thomas Dick, Roderick W. Bates, Gerhard Grüber|2020|Angew.Chem.,Int.Ed.|59|13295|doi:10.1002/anie.202002546
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.cc241jqg
title: CCDC 1967685: Experimental Crystal Structure Determination

description: Related Article: Adam Hotra, Priya Ragunathan, Pearly Shuyi Ng, Pattarakiat Seankongsuk, Amaravadhi Harikishore, Jickky Palmae Sarathy, Wuan-Geok Saw, Umayal Lakshmanan, Patcharaporn Sae-Lao, Nitin Pal Kalia, Joon Shin, Revathy Kalyanasundaram, Sivaraj Anbarasu, Krupakar Parthasarathy, Chaudhari Namrata Pradeep, Harshyaa Makhija, Peter Dröge, Anders Poulsen, Jocelyn Hui Ling Tan, Kevin Pethe, Thomas Dick, Roderick W. Bates, Gerhard Grüber|2020|Angew.Chem.,Int.Ed.|59|13295|doi:10.1002/anie.202002546
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: 10.17632/rhc5s6zj88.3
title: Presymptomatic diagnosis of postoperative infection and sepsis

description: Blood samples and clinical/laboratory data were collected daily from patients undergoing elective surgery. A clinical adjudication panel identified patients with definite postoperative infection, some of whom developed sepsis. Transcriptomic data via illumina microarraays were acquired from sequential blood samples, collected up to three days prior to the development of clinical signs and symptoms of infection and and from matched patients with an uncomplicated recovery.
DOI: 10.25505/fiz.icsd.cc241x8d
title: CSD 1968043: Experimental Crystal Structure Determination

description: Related Article: Reetam Kaushik, Imran Khan, Rakesh Gupta, Firasat Hussain|2020|Inorg.Chem.Commun.|122|108265|doi:10.1016/j.inoche.2020.108265
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc242brb
title: CCDC 1968461: Experimental Crystal Structure Determination

description: Related Article: Shubham Dutta, Shengwen Yang, Rajeshwer Vanjari, Rajendra K. Mallick, Vincent Gandon, Akhila K. Sahoo|2020|Angew.Chem.,Int.Ed.|59|10785|doi:10.1002/anie.201915522
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: 10.25505/fiz.icsd.cc242fh5
title: CSD 1968546: Experimental Crystal Structure Determination

description: Related Article: Anna A. Mukhacheva, Victoria V. Volchek, Vadim V. Yanshole, Nikolay B. Kompankov, Artem L. Gushchin, Enrico Benassi, Pavel A. Abramov, Maxim N. Sokolov|2020|Inorg.Chem.|59|2116|doi:10.1021/acs.inorgchem.9b02898
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.6416470
title: Supplementary Material ——2

description: Supplementary Material
DOI: 10.5281/zenodo.6416469
title: Supplementary Material ——2

description: Supplementary Material
DOI: 10.34740/kaggle/dsv/3920362
title: OntoUML/UFO Catalog
DOI: 10.5517/ccdc.csd.cc23th8q
title: CCDC 1960913: Experimental Crystal Structure Determination

description: Related Article: Dipmalya Basak, Debashis Ray|2020|Inorg.Chim.Acta|503|119439|doi:10.1016/j.ica.2020.119439
description: Related Article: Dipmalya Basak, Debashis Ray|2020|Inorg.Chim.Acta|503|119439|doi:10.1016/j.ica.2020.119439
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.cc23thhy
title: CCDC 1960920: Experimental Crystal Structure Determination

description: Related Article: Dipmalya Basak, Debashis Ray|2020|Inorg.Chim.Acta|503|119439|doi:10.1016/j.ica.2020.119439
description: Related Article: Dipmalya Basak, Debashis Ray|2020|Inorg.Chim.Acta|503|119439|doi:10.1016/j.ica.2020.119439
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.