cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.25505/fiz.icsd.cc23t9s1
title: CSD 1960743: Experimental Crystal Structure Determination

description: Related Article: Laidong Zhou, Abdeljalil Assoud, Abhinandan Shyamsunder, Ashfia Huq, Qiang Zhang, Pascal Hartmann, Joern Kulisch, Linda F. Nazar|2019|Chem.Mater.|31|7801|doi:10.1021/acs.chemmater.9b00657
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.cc23t9t2
title: CSD 1960744: Experimental Crystal Structure Determination

description: Related Article: Laidong Zhou, Abdeljalil Assoud, Abhinandan Shyamsunder, Ashfia Huq, Qiang Zhang, Pascal Hartmann, Joern Kulisch, Linda F. Nazar|2019|Chem.Mater.|31|7801|doi:10.1021/acs.chemmater.9b00657
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.cc23t9v3
title: CSD 1960745: Experimental Crystal Structure Determination

description: Related Article: Laidong Zhou, Abdeljalil Assoud, Abhinandan Shyamsunder, Ashfia Huq, Qiang Zhang, Pascal Hartmann, Joern Kulisch, Linda F. Nazar|2019|Chem.Mater.|31|7801|doi:10.1021/acs.chemmater.9b00657
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.cc23t9w4
title: CSD 1960746: Experimental Crystal Structure Determination

description: Related Article: Laidong Zhou, Abdeljalil Assoud, Abhinandan Shyamsunder, Ashfia Huq, Qiang Zhang, Pascal Hartmann, Joern Kulisch, Linda F. Nazar|2019|Chem.Mater.|31|7801|doi:10.1021/acs.chemmater.9b00657
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.cc23t9x5
title: CSD 1960747: Experimental Crystal Structure Determination

description: Related Article: Laidong Zhou, Abdeljalil Assoud, Abhinandan Shyamsunder, Ashfia Huq, Qiang Zhang, Pascal Hartmann, Joern Kulisch, Linda F. Nazar|2019|Chem.Mater.|31|7801|doi:10.1021/acs.chemmater.9b00657
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.cc23tbz8
title: CCDC 1960780: Experimental Crystal Structure Determination

description: Related Article: Eric Brenner, Dominique Matt, Hamze Almallah, Christophe Gourlaouen, Muriel Hissler|2021|Synthesis|53|1785|doi:10.1055/s-0040-1706194
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.cc23tc3f
title: CCDC 1960784: Experimental Crystal Structure Determination

description: Related Article: Eric Brenner, Dominique Matt, Hamze Almallah, Christophe Gourlaouen, Muriel Hissler|2021|Synthesis|53|1785|doi:10.1055/s-0040-1706194
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.cc2300w1
title: CCDC 1936442: Experimental Crystal Structure Determination

description: Related Article: Xiao-Lei Jiang, Sheng-Li Hou, Zhuo-Hao Jiao, Bin Zhao|2019|Anal.Chem.|91|9754|doi:10.1021/acs.analchem.9b01379
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.cc23tc4g
title: CCDC 1960785: Experimental Crystal Structure Determination

description: Related Article: Eric Brenner, Dominique Matt, Hamze Almallah, Christophe Gourlaouen, Muriel Hissler|2021|Synthesis|53|1785|doi:10.1055/s-0040-1706194
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.cc234tx0
title: CCDC 1941062: Experimental Crystal Structure Determination

description: Related Article: Iori Morita, Takahiro Mori, Takaaki Mitsuhashi, Shotaro Hoshino, Yoshimasa Taniguchi, Takashi Kikuchi, Kei Nagae, Norihiro Nasu, Makoto Fujita, Tomohiko Ohwada, Ikuro Abe|2020|Angew.Chem.,Int.Ed.|59|3988|doi:10.1002/anie.201916269
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.cc23td1d
title: CCDC 1960813: Experimental Crystal Structure Determination

description: Related Article: Jack Ly, Kara Martin, Simil Thomas, Masataka Yamashita, Beihang Yu, Craig A. Pointer, Hiroko Yamada, Kenneth R. Carter, Sean Parkin, Lei Zhang, Jean-Luc Bredas, Elizabeth R. Young, Alejandro L. Briseno|2019|J.Phys.Chem.A|123|7558|doi:10.1021/acs.jpca.9b04203
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.cc23td2f
title: CCDC 1960814: Experimental Crystal Structure Determination

description: Related Article: Jack Ly, Kara Martin, Simil Thomas, Masataka Yamashita, Beihang Yu, Craig A. Pointer, Hiroko Yamada, Kenneth R. Carter, Sean Parkin, Lei Zhang, Jean-Luc Bredas, Elizabeth R. Young, Alejandro L. Briseno|2019|J.Phys.Chem.A|123|7558|doi:10.1021/acs.jpca.9b04203
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.cc23td3g
title: CCDC 1960815: Experimental Crystal Structure Determination

description: Related Article: Jack Ly, Kara Martin, Simil Thomas, Masataka Yamashita, Beihang Yu, Craig A. Pointer, Hiroko Yamada, Kenneth R. Carter, Sean Parkin, Lei Zhang, Jean-Luc Bredas, Elizabeth R. Young, Alejandro L. Briseno|2019|J.Phys.Chem.A|123|7558|doi:10.1021/acs.jpca.9b04203
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.cc23td4h
title: CCDC 1960816: Experimental Crystal Structure Determination

description: Related Article: Jack Ly, Kara Martin, Simil Thomas, Masataka Yamashita, Beihang Yu, Craig A. Pointer, Hiroko Yamada, Kenneth R. Carter, Sean Parkin, Lei Zhang, Jean-Luc Bredas, Elizabeth R. Young, Alejandro L. Briseno|2019|J.Phys.Chem.A|123|7558|doi:10.1021/acs.jpca.9b04203
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.cc23tdcq
title: CCDC 1960823: Experimental Crystal Structure Determination

description: Related Article: Denan Wang, Marat R. Talipov, Maxim V. Ivanov, Saber Mirzaei, Sergey V. Lindeman, Sheng Cai, Rajendra Rathore, Scott A. Reid|2018|J.Phys.Chem.Lett.|9|4233|doi:10.1021/acs.jpclett.8b01918
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.cc23tddr
title: CCDC 1960824: Experimental Crystal Structure Determination

description: Related Article: Denan Wang, Marat R. Talipov, Maxim V. Ivanov, Saber Mirzaei, Sergey V. Lindeman, Sheng Cai, Rajendra Rathore, Scott A. Reid|2018|J.Phys.Chem.Lett.|9|4233|doi:10.1021/acs.jpclett.8b01918
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.cc23tdfs
title: CCDC 1960825: Experimental Crystal Structure Determination

description: Related Article: Denan Wang, Marat R. Talipov, Maxim V. Ivanov, Saber Mirzaei, Sergey V. Lindeman, Sheng Cai, Rajendra Rathore, Scott A. Reid|2018|J.Phys.Chem.Lett.|9|4233|doi:10.1021/acs.jpclett.8b01918
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.cc23tdgt
title: CCDC 1960826: Experimental Crystal Structure Determination

description: Related Article: Denan Wang, Marat R. Talipov, Maxim V. Ivanov, Saber Mirzaei, Sergey V. Lindeman, Sheng Cai, Rajendra Rathore, Scott A. Reid|2018|J.Phys.Chem.Lett.|9|4233|doi:10.1021/acs.jpclett.8b01918
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.cc23tdhv
title: CCDC 1960827: Experimental Crystal Structure Determination

description: Related Article: Denan Wang, Marat R. Talipov, Maxim V. Ivanov, Saber Mirzaei, Sergey V. Lindeman, Sheng Cai, Rajendra Rathore, Scott A. Reid|2018|J.Phys.Chem.Lett.|9|4233|doi:10.1021/acs.jpclett.8b01918
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.cc23tdjw
title: CCDC 1960828: Experimental Crystal Structure Determination

description: Related Article: Denan Wang, Marat R. Talipov, Maxim V. Ivanov, Saber Mirzaei, Sergey V. Lindeman, Sheng Cai, Rajendra Rathore, Scott A. Reid|2018|J.Phys.Chem.Lett.|9|4233|doi:10.1021/acs.jpclett.8b01918
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.cc23tdkx
title: CCDC 1960829: Experimental Crystal Structure Determination

description: Related Article: Denan Wang, Marat R. Talipov, Maxim V. Ivanov, Saber Mirzaei, Sergey V. Lindeman, Sheng Cai, Rajendra Rathore, Scott A. Reid|2018|J.Phys.Chem.Lett.|9|4233|doi:10.1021/acs.jpclett.8b01918
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.cc23tfky
title: CCDC 1960860: Experimental Crystal Structure Determination

description: Related Article: Damin Du, Haijian Wu|2020|J.Chem.Res.|44|437|doi:10.1177/1747519820907877
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.cc23tfm0
title: CCDC 1960862: Experimental Crystal Structure Determination

description: Related Article: Chuanbin Fan, Yaoyi Wei, Lulu Wang, Zi'ao Zong, Cungang Xu, Rong Luo, Jinmiao Wang, Qian Gao, Yuhua Fan, Xia Zhang|2023|J.Mol.Struct.|1288|135733|doi:10.1016/j.molstruc.2023.135733
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: 10.15468/dl.e2huk4
title: Occurrence Download

description: A dataset containing 2551 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Fungi)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1980",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "Geometry POLYGON((-165 52.5,-157.5 52.5,-157.5 60,-165 60,-165 52.5))"
 ]
}

 The dataset includes 2551 records from 20 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056013-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.s9e36s
title: Occurrence Download

description: A dataset containing 4146 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Fungi)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1980",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "Geometry POLYGON((-157.5 52.5,-150 52.5,-150 60,-157.5 60,-157.5 52.5))"
 ]
}

 The dataset includes 4146 records from 35 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056014-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/ccdc.csd.cc1k5x5t
title: CCDC 1435646: Experimental Crystal Structure Determination

description: Related Article: Dong Cai, Tai Li, Qian Xie, Xiaofei Yu, Wei Xu, Yu Chen, Zhe Jin, Chun Hu|2020|Molecules|25|1307|doi:10.3390/molecules25061307
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.cc23tfq3
title: CCDC 1960865: Experimental Crystal Structure Determination

description: Related Article: Brett D. Schwartz, Meng Yao Zhang, Riley H. Attard, Michael G. Gardiner, Lara R. Malins|2020|Chem.-Eur.J.|26|2808|doi:10.1002/chem.201905539
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.cc23tfr4
title: CCDC 1960866: Experimental Crystal Structure Determination

description: Related Article: Brett D. Schwartz, Meng Yao Zhang, Riley H. Attard, Michael G. Gardiner, Lara R. Malins|2020|Chem.-Eur.J.|26|2808|doi:10.1002/chem.201905539
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.cc23tfs5
title: CCDC 1960867: Experimental Crystal Structure Determination

description: Related Article: Brett D. Schwartz, Meng Yao Zhang, Riley H. Attard, Michael G. Gardiner, Lara R. Malins|2020|Chem.-Eur.J.|26|2808|doi:10.1002/chem.201905539
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.cc23tft6
title: CCDC 1960868: Experimental Crystal Structure Determination

description: Related Article: Brett D. Schwartz, Meng Yao Zhang, Riley H. Attard, Michael G. Gardiner, Lara R. Malins|2020|Chem.-Eur.J.|26|2808|doi:10.1002/chem.201905539
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.cc23tfv7
title: CCDC 1960869: Experimental Crystal Structure Determination

description: Related Article: Brett D. Schwartz, Meng Yao Zhang, Riley H. Attard, Michael G. Gardiner, Lara R. Malins|2020|Chem.-Eur.J.|26|2808|doi:10.1002/chem.201905539
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.cc23tfw8
title: CCDC 1960870: Experimental Crystal Structure Determination

description: Related Article: Brett D. Schwartz, Meng Yao Zhang, Riley H. Attard, Michael G. Gardiner, Lara R. Malins|2020|Chem.-Eur.J.|26|2808|doi:10.1002/chem.201905539
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.cc23tg9q
title: CCDC 1960883: Experimental Crystal Structure Determination

description: Related Article: Sònia Abás,  Sergio Rodríguez-Arévalo,  Andrea Bagán,  Christian Griñán-Ferré,  Foteini Vasilopoulou,  Iria Brocos-Mosquera,  Carolina Muguruza,  Belén Pérez,  Elies Molins,  F. Javier Luque,  Pilar Pérez-Lozano,  Steven de Jonghe,  Dirk Daelemans,  Lieve Naesens,  José Brea,  M. Isabel Loza,  Elena Hernández-Hernández,  Jesús A. García-Sevilla,  M. Julia García-Fuster,  Milica Radan,  Teodora Djikic,  Katarina Nikolic,  Mercè Pallàs,  Luis F. Callado,  Carmen Escolano|2020|J.Med.Chem.|63|3610|doi:10.1021/acs.jmedchem.9b02080
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.cc23tgbr
title: CCDC 1960884: Experimental Crystal Structure Determination

description: Related Article: Sònia Abás,  Sergio Rodríguez-Arévalo,  Andrea Bagán,  Christian Griñán-Ferré,  Foteini Vasilopoulou,  Iria Brocos-Mosquera,  Carolina Muguruza,  Belén Pérez,  Elies Molins,  F. Javier Luque,  Pilar Pérez-Lozano,  Steven de Jonghe,  Dirk Daelemans,  Lieve Naesens,  José Brea,  M. Isabel Loza,  Elena Hernández-Hernández,  Jesús A. García-Sevilla,  M. Julia García-Fuster,  Milica Radan,  Teodora Djikic,  Katarina Nikolic,  Mercè Pallàs,  Luis F. Callado,  Carmen Escolano|2020|J.Med.Chem.|63|3610|doi:10.1021/acs.jmedchem.9b02080
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.