cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2kxyhy
title: CCDC 2381311: Experimental Crystal Structure Determination

description: Related Article: Miao-Qi Zhu, Qing Han, Yuan-Yuan Ma, Zhao-Bin Li, Le-Tong Zhu, Qiu-Xian Wu, Zi-Ming Ren, Jing Du, Zhan-Gang Han|2025|J.Mol.Struct.|1330|141578|doi:10.1016/j.molstruc.2025.141578
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.cc2ky1q9
title: CCDC 2381411: Experimental Crystal Structure Determination

description: Related Article: Miao-Qi Zhu, Qing Han, Yuan-Yuan Ma, Zhao-Bin Li, Le-Tong Zhu, Qiu-Xian Wu, Zi-Ming Ren, Jing Du, Zhan-Gang Han|2025|J.Mol.Struct.|1330|141578|doi:10.1016/j.molstruc.2025.141578
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.cc2kxyyd
title: CCDC 2381325: Experimental Crystal Structure Determination

description: Related Article: Anil Dapkekar, Suman Nag, Satyanarayana Gedu|2025|Adv.Synth.Catal.|367|e202401349|doi:10.1002/adsc.202401349
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.cc2kxzj0
title: CCDC 2381343: Experimental Crystal Structure Determination

description: Related Article: K. R. Enikeeva,  I. A. Litvinov,  A. P. Lyubina,  A. D. Voloshina,  E. I. Musina,  A. A. Karasik|2024|J.Struct.Chem.|65|2499|doi:10.1134/S0022476624120138
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.cc2kxzk1
title: CCDC 2381344: Experimental Crystal Structure Determination

description: Related Article: K. R. Enikeeva,  I. A. Litvinov,  A. P. Lyubina,  A. D. Voloshina,  E. I. Musina,  A. A. Karasik|2024|J.Struct.Chem.|65|2499|doi:10.1134/S0022476624120138
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.cc2kxzvb
title: CCDC 2381353: Experimental Crystal Structure Determination

description: Related Article: Lang Liu, Shi-Yu Liu, Yuanpeng Shi, Cui-Ling Fang, Shan Zhao, Huai-Yi Shen, Ming-Xing Chen, Ze-Jie Wang, Yan Ma, Yan Liu, Yan Feng, Jiang Tang, Heng-Yun Ye and Guangda Niu|2024|Nat.Photo.|18|990|doi:10.1038/s41566-024-01482-3
description: Related Article: Lang Liu, Shi-Yu Liu, Yuanpeng Shi, Cui-Ling Fang, Shan Zhao, Huai-Yi Shen, Ming-Xing Chen, Ze-Jie Wang, Yan Ma, Yan Liu, Yan Feng, Jiang Tang, Heng-Yun Ye and Guangda Niu|2024|Nat.Photo.|18|990|doi:10.1038/s41566-024-01482-3
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.cc2kxzwc
title: CCDC 2381354: Experimental Crystal Structure Determination

description: Related Article: Lang Liu, Shi-Yu Liu, Yuanpeng Shi, Cui-Ling Fang, Shan Zhao, Huai-Yi Shen, Ming-Xing Chen, Ze-Jie Wang, Yan Ma, Yan Liu, Yan Feng, Jiang Tang, Heng-Yun Ye and Guangda Niu|2024|Nat.Photo.|18|990|doi:10.1038/s41566-024-01482-3
description: Related Article: Lang Liu, Shi-Yu Liu, Yuanpeng Shi, Cui-Ling Fang, Shan Zhao, Huai-Yi Shen, Ming-Xing Chen, Ze-Jie Wang, Yan Ma, Yan Liu, Yan Feng, Jiang Tang, Heng-Yun Ye and Guangda Niu|2024|Nat.Photo.|18|990|doi:10.1038/s41566-024-01482-3
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.cc2kxzxd
title: CCDC 2381355: Experimental Crystal Structure Determination

description: Related Article: Lang Liu, Shi-Yu Liu, Yuanpeng Shi, Cui-Ling Fang, Shan Zhao, Huai-Yi Shen, Ming-Xing Chen, Ze-Jie Wang, Yan Ma, Yan Liu, Yan Feng, Jiang Tang, Heng-Yun Ye and Guangda Niu|2024|Nat.Photo.|18|990|doi:10.1038/s41566-024-01482-3
description: Related Article: Lang Liu, Shi-Yu Liu, Yuanpeng Shi, Cui-Ling Fang, Shan Zhao, Huai-Yi Shen, Ming-Xing Chen, Ze-Jie Wang, Yan Ma, Yan Liu, Yan Feng, Jiang Tang, Heng-Yun Ye and Guangda Niu|2024|Nat.Photo.|18|990|doi:10.1038/s41566-024-01482-3
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.cc2kxzyf
title: CCDC 2381356: Experimental Crystal Structure Determination

description: Related Article: Lang Liu, Shi-Yu Liu, Yuanpeng Shi, Cui-Ling Fang, Shan Zhao, Huai-Yi Shen, Ming-Xing Chen, Ze-Jie Wang, Yan Ma, Yan Liu, Yan Feng, Jiang Tang, Heng-Yun Ye and Guangda Niu|2024|Nat.Photo.|18|990|doi:10.1038/s41566-024-01482-3
description: Related Article: Lang Liu, Shi-Yu Liu, Yuanpeng Shi, Cui-Ling Fang, Shan Zhao, Huai-Yi Shen, Ming-Xing Chen, Ze-Jie Wang, Yan Ma, Yan Liu, Yan Feng, Jiang Tang, Heng-Yun Ye and Guangda Niu|2024|Nat.Photo.|18|990|doi:10.1038/s41566-024-01482-3
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.cc2kxzq6
title: CCDC 2381349: Experimental Crystal Structure Determination

description: Related Article: Agata Wiencierz, Tadeusz Lis, Piotr J. Chmielewski, Joanna Cybińska, Marcin Stępień|2025|Angew.Chem.,Int.Ed.|64|e202419899|doi:10.1002/anie.202419899
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.cc2kxzs8
title: CCDC 2381351: Experimental Crystal Structure Determination

description: Related Article: Xuan Yao, Youchang Zhang, Yu Qiu, Wentao Jiang, Hao Chen, Tengwu Zeng, Lei Wei, Shan Jiang, Yingbo Zhao, Yanhang Ma, Yue-Biao Zhang|2025|J.Am.Chem.Soc.|147|9665|doi:10.1021/jacs.4c17776
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.cc2ky1yj
title: CSD 2381418: Experimental Crystal Structure Determination

description: Related Article: Enos A. Axtell III, Ju Hsiou Liao, Zoe Pikramenou, Younbong Park, Mercouri G. Kanatzidis|1993|J.Am.Chem.Soc.|115|12191|doi:10.1021/ja00078a078
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.cc2ky1sc
title: CCDC 2381413: Experimental Crystal Structure Determination

description: Related Article: Peng Yang, Yan-Hua Zhao, Till Brockmann, Yu-Kun Liu, Xiao-Feng Wu|2025|Cell Reports Physical Science|6|102346|doi:10.1016/j.xcrp.2024.102346
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.cc2ky1xh
title: CCDC 2381417: Experimental Crystal Structure Determination

description: Related Article: Karmdeo Prajapati, Manoj Kumar Saini, Rajesh G. Gonnade, Ashok K. Basak|2024|Org.Lett.|26|9793|doi:10.1021/acs.orglett.4c03856
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.cc2ky21n
title: CCDC 2381421: Experimental Crystal Structure Determination

description: Related Article: Karmdeo Prajapati, Manoj Kumar Saini, Rajesh G. Gonnade, Ashok K. Basak|2024|Org.Lett.|26|9793|doi:10.1021/acs.orglett.4c03856
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.cc2ky2f1
title: CCDC 2381433: Experimental Crystal Structure Determination

description: Related Article: Shuilong Kang, Qingqing He, Yueqi Shen, Weihua Ning, Yuan Fang|2025|Inorg.Chem.|64|4035|doi:10.1021/acs.inorgchem.4c05348
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.cc2ky2sd
title: CCDC 2381444: Experimental Crystal Structure Determination

description: Related Article: Hongze Li, Dakang Zhang, Chong Li, Le Yin, Zixiang Jiang, Yunxuan Luo, Hao Xu|2024|J.Am.Chem.Soc.|146|33316|doi:10.1021/jacs.4c15084
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.cc2ky2tf
title: CCDC 2381445: Experimental Crystal Structure Determination

description: Related Article: Hongze Li, Dakang Zhang, Chong Li, Le Yin, Zixiang Jiang, Yunxuan Luo, Hao Xu|2024|J.Am.Chem.Soc.|146|33316|doi:10.1021/jacs.4c15084
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.cc2ky2wh
title: CCDC 2381447: Experimental Crystal Structure Determination

description: Related Article: Hongze Li, Dakang Zhang, Chong Li, Le Yin, Zixiang Jiang, Yunxuan Luo, Hao Xu|2024|J.Am.Chem.Soc.|146|33316|doi:10.1021/jacs.4c15084
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.cc2ky30n
title: CCDC 2381451: Experimental Crystal Structure Determination

description: Related Article: Jayaprakash Ajay, Thondikkal Sulfikarali, Aathira Edwin, Meghna Sasi, Shigeki Mori, Sabapathi Gokulnath|2025|Org.Lett.|27|2128|doi:10.1021/acs.orglett.5c00170
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.cc2ky3sf
title: CCDC 2381475: Experimental Crystal Structure Determination

description: Related Article: Marc C. Neben, Nils Wegerich, Tarek A. Al Said, Richard R. Thompson, Serhiy Demeshko, Kevin Dollberg, Igor Tkach, Gerard P. Van Trieste, Hendrik Verplancke, Carsten von Hänisch, Max C. Holthausen, David C. Powers, Alexander Schnegg, Sven Schneider|2025|J.Am.Chem.Soc.|147|5330|doi:10.1021/jacs.4c16830
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.cc2ky3tg
title: CCDC 2381476: Experimental Crystal Structure Determination

description: Related Article: Marc C. Neben, Nils Wegerich, Tarek A. Al Said, Richard R. Thompson, Serhiy Demeshko, Kevin Dollberg, Igor Tkach, Gerard P. Van Trieste, Hendrik Verplancke, Carsten von Hänisch, Max C. Holthausen, David C. Powers, Alexander Schnegg, Sven Schneider|2025|J.Am.Chem.Soc.|147|5330|doi:10.1021/jacs.4c16830
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.cc2ky3vh
title: CCDC 2381477: Experimental Crystal Structure Determination

description: Related Article: Marc C. Neben, Nils Wegerich, Tarek A. Al Said, Richard R. Thompson, Serhiy Demeshko, Kevin Dollberg, Igor Tkach, Gerard P. Van Trieste, Hendrik Verplancke, Carsten von Hänisch, Max C. Holthausen, David C. Powers, Alexander Schnegg, Sven Schneider|2025|J.Am.Chem.Soc.|147|5330|doi:10.1021/jacs.4c16830
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.cc2ky3wj
title: CCDC 2381478: Experimental Crystal Structure Determination

description: Related Article: Marc C. Neben, Nils Wegerich, Tarek A. Al Said, Richard R. Thompson, Serhiy Demeshko, Kevin Dollberg, Igor Tkach, Gerard P. Van Trieste, Hendrik Verplancke, Carsten von Hänisch, Max C. Holthausen, David C. Powers, Alexander Schnegg, Sven Schneider|2025|J.Am.Chem.Soc.|147|5330|doi:10.1021/jacs.4c16830
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.cc2hp6zd
title: CCDC 2314304: Experimental Crystal Structure Determination

description: Related Article: Lei Li, Ziyi Liu, Xiaocheng Xu, Lei Xu, Xiaofan Yang, Hanxi Guan, Zhonglong Li, Chengliang Xiao|2025|Nat.Commun.|16|2606|doi:10.1038/s41467-025-57844-0
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.cc2jq1s3
title: CCDC 2344895: Experimental Crystal Structure Determination

description: Related Article: Lei Li, Ziyi Liu, Xiaocheng Xu, Lei Xu, Xiaofan Yang, Hanxi Guan, Zhonglong Li, Chengliang Xiao|2025|Nat.Commun.|16|2606|doi:10.1038/s41467-025-57844-0
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.cc2jq1t4
title: CCDC 2344896: Experimental Crystal Structure Determination

description: Related Article: Lei Li, Ziyi Liu, Xiaocheng Xu, Lei Xu, Xiaofan Yang, Hanxi Guan, Zhonglong Li, Chengliang Xiao|2025|Nat.Commun.|16|2606|doi:10.1038/s41467-025-57844-0
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.cc2ky45v
title: CCDC 2381487: Experimental Crystal Structure Determination

description: Related Article: W. M. Zulhilmi W. M. Kharul Anwar, Uwaisulqarni M. Osman, Khadijah H. Kamarudin, Suhana Arshad, Siti Nabilla Aliya Mohd Nizar|2025|J.Mol.Struct.|1340|142511|doi:10.1016/j.molstruc.2025.142511
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.cc2kvzfv
title: CCDC 2379418: Experimental Crystal Structure Determination

description: Related Article: Zihe Song, Zejun Liu, Jinjin Zhao, Ning Ren, Jianjun Zhang|2025|Appl.Organomet.Chem.|39|e7913|doi:10.1002/aoc.7913
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.cc2ky4h5
title: CCDC 2381497: Experimental Crystal Structure Determination

description: Related Article: Mohamed Mohideen Mohamed Haneef, Fazlurrahman Nawaz Khan|2025|Asian J.Org.Chem|14|e202400487|doi:10.1002/ajoc.202400487
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.cc2ky4j6
title: CCDC 2381498: Experimental Crystal Structure Determination

description: Related Article: Mohamed Mohideen Mohamed Haneef, Fazlurrahman Nawaz Khan|2025|Asian J.Org.Chem|14|e202400487|doi:10.1002/ajoc.202400487
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.cc2ky4qd
title: CCDC 2381504: Experimental Crystal Structure Determination

description: Related Article: Pavit Kumar Ranga, Shaheen Fatma, Mangalassery P. Athira, Archana Velloth, Feroz Ahmad, Akshaykumar B. Wadhave, Vaibhav Kumar, Piyush Saini, Ramasamy Vijaya Anand|2025|Chem.Asian J.|20|e202500131|doi:10.1002/asia.202500131
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.cc2ky4sg
title: CCDC 2381506: Experimental Crystal Structure Determination

description: Related Article: Anastasiya A. Busygina, Anastasiya A. Eliseeva, Anton V. Rozhkov, Daniil M. Ivanov, Rosa M. Gomila, Antonio Frontera, Nadezhda A. Bokach, Vadim Yu. Kukushkin|2024|Cryst.Growth Des.|24|10235|doi:10.1021/acs.cgd.4c01236
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.