cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2nd7t4
title: CCDC 2454636: Experimental Crystal Structure Determination

description: Related Article: Xu-Yang Liu, Jia-Wang Wang, Deguang Liu, Jun Liu, Can Zhao, Yao Chen, Peng-Jie Yang, Zi-Li Ren, Quan Gao, Yan Li, Xi Lu, Haiqun Cao, Yao Fu|2025|J.Am.Chem.Soc.|147|36851|doi:10.1021/jacs.5c13397
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.cc2nd7v5
title: CCDC 2454637: Experimental Crystal Structure Determination

description: Related Article: Xu-Yang Liu, Jia-Wang Wang, Deguang Liu, Jun Liu, Can Zhao, Yao Chen, Peng-Jie Yang, Zi-Li Ren, Quan Gao, Yan Li, Xi Lu, Haiqun Cao, Yao Fu|2025|J.Am.Chem.Soc.|147|36851|doi:10.1021/jacs.5c13397
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.cc2nd7w6
title: CCDC 2454638: Experimental Crystal Structure Determination

description: Related Article: Xu-Yang Liu, Jia-Wang Wang, Deguang Liu, Jun Liu, Can Zhao, Yao Chen, Peng-Jie Yang, Zi-Li Ren, Quan Gao, Yan Li, Xi Lu, Haiqun Cao, Yao Fu|2025|J.Am.Chem.Soc.|147|36851|doi:10.1021/jacs.5c13397
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.cc2nd7x7
title: CCDC 2454639: Experimental Crystal Structure Determination

description: Related Article: Xu-Yang Liu, Jia-Wang Wang, Deguang Liu, Jun Liu, Can Zhao, Yao Chen, Peng-Jie Yang, Zi-Li Ren, Quan Gao, Yan Li, Xi Lu, Haiqun Cao, Yao Fu|2025|J.Am.Chem.Soc.|147|36851|doi:10.1021/jacs.5c13397
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.cc2nd7y8
title: CCDC 2454640: Experimental Crystal Structure Determination

description: Related Article: Xu-Yang Liu, Jia-Wang Wang, Deguang Liu, Jun Liu, Can Zhao, Yao Chen, Peng-Jie Yang, Zi-Li Ren, Quan Gao, Yan Li, Xi Lu, Haiqun Cao, Yao Fu|2025|J.Am.Chem.Soc.|147|36851|doi:10.1021/jacs.5c13397
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.cc2n1sdx
title: CCDC 2444579: Experimental Crystal Structure Determination

description: Related Article: Sotaro Kusumoto, Sakura Nagasawa, Ryo Suzuki, Masaru Tachibana, Yuta Tsuji, Hikaru Zenno, Yuto Nakashima, Shinya Hayami, Yang Kim, Yoshihiro Koide|2025|Chem.Commun.|61|10303|doi:10.1039/D5CC02170G
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.cc2nd89n
title: CCDC 2454651: Experimental Crystal Structure Determination

description: Related Article: Jun-Dan Fang, Xiaobo Pang, Xing-Zhong Shu|2025|J.Am.Chem.Soc.|147|28313|doi:10.1021/jacs.5c09072
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.cc2nd8s4
title: CCDC 2454666: Experimental Crystal Structure Determination

description: Related Article: Andrew H. Olsson, Vikrant Tripathy, Nobuyuki Yamamoto, Junichi Usuba, Jeno S. Leavitt, Elizabeth A. Kambas, Katherine L. VanDenburgh, Krishnan Raghavachari, Grace G. D. Han, Bo W. Laursen, Amar H. Flood|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c11141
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.cc2nd8t5
title: CCDC 2454667: Experimental Crystal Structure Determination

description: Related Article: Andrew H. Olsson, Vikrant Tripathy, Nobuyuki Yamamoto, Junichi Usuba, Jeno S. Leavitt, Elizabeth A. Kambas, Katherine L. VanDenburgh, Krishnan Raghavachari, Grace G. D. Han, Bo W. Laursen, Amar H. Flood|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c11141
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.cc2nd8v6
title: CCDC 2454668: Experimental Crystal Structure Determination

description: Related Article: Andrew H. Olsson, Vikrant Tripathy, Nobuyuki Yamamoto, Junichi Usuba, Jeno S. Leavitt, Elizabeth A. Kambas, Katherine L. VanDenburgh, Krishnan Raghavachari, Grace G. D. Han, Bo W. Laursen, Amar H. Flood|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c11141
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.cc2nd8w7
title: CCDC 2454669: Experimental Crystal Structure Determination

description: Related Article: Andrew H. Olsson, Vikrant Tripathy, Nobuyuki Yamamoto, Junichi Usuba, Jeno S. Leavitt, Elizabeth A. Kambas, Katherine L. VanDenburgh, Krishnan Raghavachari, Grace G. D. Han, Bo W. Laursen, Amar H. Flood|2025|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c11141
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.cc2nd8y9
title: CCDC 2454671: Experimental Crystal Structure Determination

description: Related Article: Linlin Ding, Junshan Chen, Hongjian Lu, Zhuangzhi Shi|2025|J.Am.Chem.Soc.|147|28389|doi:10.1021/jacs.5c09416
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.cc2nd8zb
title: CCDC 2454672: Experimental Crystal Structure Determination

description: Related Article: Linlin Ding, Junshan Chen, Hongjian Lu, Zhuangzhi Shi|2025|J.Am.Chem.Soc.|147|28389|doi:10.1021/jacs.5c09416
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.cc2nd90d
title: CCDC 2454673: Experimental Crystal Structure Determination

description: Related Article: Linlin Ding, Junshan Chen, Hongjian Lu, Zhuangzhi Shi|2025|J.Am.Chem.Soc.|147|28389|doi:10.1021/jacs.5c09416
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.17447017
title: Ni stable isotope data of Angrite_Zhu 2025 PNAS
DOI: 10.5281/zenodo.17447018
title: Ni stable isotope data of Angrite_Zhu 2025 PNAS
DOI: 10.5517/ccdc.csd.cc2nd91f
title: CCDC 2454674: Experimental Crystal Structure Determination

description: Related Article: Linlin Ding, Junshan Chen, Hongjian Lu, Zhuangzhi Shi|2025|J.Am.Chem.Soc.|147|28389|doi:10.1021/jacs.5c09416
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.cc2nd9x9
title: CCDC 2454701: Experimental Crystal Structure Determination

description: Related Article: Morteza Jamshidi, Curtis C. Ho, Robert Stranger, Brian F. Yates, Jason A. Smith, Alireza Ariafard|2025|Inorg.Chem.|64|19254|doi:10.1021/acs.inorgchem.5c02643
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.cc2ndb4k
title: CCDC 2454708: Experimental Crystal Structure Determination

description: Related Article: Qixun Shi, Kai Liu, Chuang Ye, Augustina Jozeliūnaitė, Vytautas Klimavičius, Jas S. Ward, Kari Rissanen, Edvinas Orentas|2025|Org.Chem.Front.|12|5960|doi:10.1039/D5QO00874C
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.cc2ndb5l
title: CCDC 2454709: Experimental Crystal Structure Determination

description: Related Article: Qixun Shi, Kai Liu, Chuang Ye, Augustina Jozeliūnaitė, Vytautas Klimavičius, Jas S. Ward, Kari Rissanen, Edvinas Orentas|2025|Org.Chem.Front.|12|5960|doi:10.1039/D5QO00874C
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.cc2ndb6m
title: CCDC 2454710: Experimental Crystal Structure Determination

description: Related Article: Qixun Shi, Kai Liu, Chuang Ye, Augustina Jozeliūnaitė, Vytautas Klimavičius, Jas S. Ward, Kari Rissanen, Edvinas Orentas|2025|Org.Chem.Front.|12|5960|doi:10.1039/D5QO00874C
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.cc2ndb7n
title: CCDC 2454711: Experimental Crystal Structure Determination

description: Related Article: Qixun Shi, Kai Liu, Chuang Ye, Augustina Jozeliūnaitė, Vytautas Klimavičius, Jas S. Ward, Kari Rissanen, Edvinas Orentas|2025|Org.Chem.Front.|12|5960|doi:10.1039/D5QO00874C
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.cc2ndb8p
title: CCDC 2454712: Experimental Crystal Structure Determination

description: Related Article: Qixun Shi, Kai Liu, Chuang Ye, Augustina Jozeliūnaitė, Vytautas Klimavičius, Jas S. Ward, Kari Rissanen, Edvinas Orentas|2025|Org.Chem.Front.|12|5960|doi:10.1039/D5QO00874C
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.cc2ndb9q
title: CCDC 2454713: Experimental Crystal Structure Determination

description: Related Article: Qixun Shi, Kai Liu, Chuang Ye, Augustina Jozeliūnaitė, Vytautas Klimavičius, Jas S. Ward, Kari Rissanen, Edvinas Orentas|2025|Org.Chem.Front.|12|5960|doi:10.1039/D5QO00874C
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.cc2ndbbr
title: CCDC 2454714: Experimental Crystal Structure Determination

description: Related Article: Qixun Shi, Kai Liu, Chuang Ye, Augustina Jozeliūnaitė, Vytautas Klimavičius, Jas S. Ward, Kari Rissanen, Edvinas Orentas|2025|Org.Chem.Front.|12|5960|doi:10.1039/D5QO00874C
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.cc2fm036
title: CCDC 2252587: Experimental Crystal Structure Determination

description: Related Article: Pierre Milcendeau, Mohammed Ramdani, Elsa van Elslande, Xavier Guinchard|2025|ACS Org. Inorg. Au|||doi:10.1021/acsorginorgau.5c00075
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.cc2ndf2l
title: CCDC 2454799: Experimental Crystal Structure Determination

description: Related Article: Abanoub Mosaad Abdallah,  Mariusz Wolff,  Nadine Leygue,  Maëlle Deleuzière,  Nathalie Saffon-Merceron,  Charles-Louis Serpentini,  Eric Benoist,  Suzanne Fery-Forgues          Ask ChatGPT|2025|Molecules|30|2776|doi:10.3390/molecules30132776
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.cc2ndf3m
title: CCDC 2454800: Experimental Crystal Structure Determination

description: Related Article: Abanoub Mosaad Abdallah,  Mariusz Wolff,  Nadine Leygue,  Maëlle Deleuzière,  Nathalie Saffon-Merceron,  Charles-Louis Serpentini,  Eric Benoist,  Suzanne Fery-Forgues          Ask ChatGPT|2025|Molecules|30|2776|doi:10.3390/molecules30132776
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.cc2ndf4n
title: CCDC 2454801: Experimental Crystal Structure Determination

description: Related Article: Abanoub Mosaad Abdallah,  Mariusz Wolff,  Nadine Leygue,  Maëlle Deleuzière,  Nathalie Saffon-Merceron,  Charles-Louis Serpentini,  Eric Benoist,  Suzanne Fery-Forgues          Ask ChatGPT|2025|Molecules|30|2776|doi:10.3390/molecules30132776
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.cc2ndf5p
title: CCDC 2454802: Experimental Crystal Structure Determination

description: Related Article: Abanoub Mosaad Abdallah,  Mariusz Wolff,  Nadine Leygue,  Maëlle Deleuzière,  Nathalie Saffon-Merceron,  Charles-Louis Serpentini,  Eric Benoist,  Suzanne Fery-Forgues          Ask ChatGPT|2025|Molecules|30|2776|doi:10.3390/molecules30132776
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.cc2ndfq7
title: CCDC 2454819: Experimental Crystal Structure Determination

description: Related Article: Milica Savić, Aleksandra Mitrović, Božidar Čobeljić, Andrej Pevec, Matija Zlatar, Maja Gruden, Wesley R. Browne, Marika Di Berto Mancini|2025|Eur.J.Org.Chem.|28|e202500432|doi:10.1002/ejoc.202500432
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.cc2ndfr8
title: CCDC 2454820: Experimental Crystal Structure Determination

description: Related Article: Milica Savić, Aleksandra Mitrović, Božidar Čobeljić, Andrej Pevec, Matija Zlatar, Maja Gruden, Wesley R. Browne, Marika Di Berto Mancini|2025|Eur.J.Org.Chem.|28|e202500432|doi:10.1002/ejoc.202500432
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.cc2ndh0l
title: CCDC 2454859: Experimental Crystal Structure Determination

description: Related Article: Furong Yuan, Guanrui Han, Yunbin Li, Wuji Wei, Lei He, Yanting Chen, Chenxin Chen, Gaoyan Lan, Shengchang Xiang, Banglin Chen, Zhangjing Zhang|2025|Angew.Chem.,Int.Ed.|64|e202513288|doi:10.1002/anie.202513288
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.cc2ndh9w
title: CCDC 2454868: Experimental Crystal Structure Determination

description: Related Article: Maxwell S. Reese, Joshua A. Queener, Curtis E. Moore, Shiyu Zhang|2025|J.Am.Chem.Soc.|147|29489|doi:10.1021/jacs.5c09977
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.cc2ndhbx
title: CCDC 2454869: Experimental Crystal Structure Determination

description: Related Article: Maxwell S. Reese, Joshua A. Queener, Curtis E. Moore, Shiyu Zhang|2025|J.Am.Chem.Soc.|147|29489|doi:10.1021/jacs.5c09977
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.cc2ndjp9
title: CCDC 2454911: Experimental Crystal Structure Determination

description: Related Article: Ethan M. P. Heyboer, Wesley A. Pullara, John Bacsa, Simon B. Blakey|2025|Org.Lett.|27|7412|doi:10.1021/acs.orglett.5c02176
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.cc2ndl0p
title: CCDC 2454952: Experimental Crystal Structure Determination

description: Related Article: Xiao-Gang Chen, Yan-Ran Weng, Yao Zhang, Xian-Jiang Song, Hui-Peng Lv, Yan Qin, Wei-Qiang Liao, Ren-Gen Xiong, Yong Ai|2025|J.Am.Chem.Soc.|147|36539|doi:10.1021/jacs.5c11537
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.