cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.25505/fiz.icsd.cc26f1k8
title: CSD 2038329: Experimental Crystal Structure Determination

description: Related Article: E. Koemets, I. Leonov, M. Bykov, E. Bykova, S. Chariton, G. Aprilis, T. Fedotenko, S. Clément, J. Rouquette, J. Haines, V. Cerantola, K. Glazyrin, C. McCammon, V. B. Prakapenka, M. Hanfland, H.-P. Liermann, V. Svitlyk, R. Torchio, A. D. Rosa, T. Irifune, A. V. Ponomareva, I. A. Abrikosov, N. Dubrovinskaia, L. Dubrovinsky|2021|Phys.Rev.Lett.|126|106001|doi:10.1103/PhysRevLett.126.106001
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.cc26f1l9
title: CSD 2038330: Experimental Crystal Structure Determination

description: Related Article: E. Koemets, I. Leonov, M. Bykov, E. Bykova, S. Chariton, G. Aprilis, T. Fedotenko, S. Clément, J. Rouquette, J. Haines, V. Cerantola, K. Glazyrin, C. McCammon, V. B. Prakapenka, M. Hanfland, H.-P. Liermann, V. Svitlyk, R. Torchio, A. D. Rosa, T. Irifune, A. V. Ponomareva, I. A. Abrikosov, N. Dubrovinskaia, L. Dubrovinsky|2021|Phys.Rev.Lett.|126|106001|doi:10.1103/PhysRevLett.126.106001
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.cc26f1mb
title: CSD 2038331: Experimental Crystal Structure Determination

description: Related Article: E. Koemets, I. Leonov, M. Bykov, E. Bykova, S. Chariton, G. Aprilis, T. Fedotenko, S. Clément, J. Rouquette, J. Haines, V. Cerantola, K. Glazyrin, C. McCammon, V. B. Prakapenka, M. Hanfland, H.-P. Liermann, V. Svitlyk, R. Torchio, A. D. Rosa, T. Irifune, A. V. Ponomareva, I. A. Abrikosov, N. Dubrovinskaia, L. Dubrovinsky|2021|Phys.Rev.Lett.|126|106001|doi:10.1103/PhysRevLett.126.106001
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.cc26f1nc
title: CSD 2038332: Experimental Crystal Structure Determination

description: Related Article: E. Koemets, I. Leonov, M. Bykov, E. Bykova, S. Chariton, G. Aprilis, T. Fedotenko, S. Clément, J. Rouquette, J. Haines, V. Cerantola, K. Glazyrin, C. McCammon, V. B. Prakapenka, M. Hanfland, H.-P. Liermann, V. Svitlyk, R. Torchio, A. D. Rosa, T. Irifune, A. V. Ponomareva, I. A. Abrikosov, N. Dubrovinskaia, L. Dubrovinsky|2021|Phys.Rev.Lett.|126|106001|doi:10.1103/PhysRevLett.126.106001
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.cc26cmjr
title: CCDC 2036964: Experimental Crystal Structure Determination

description: Related Article: Guanying Xie, Lei Wang, Peizhou Li, Shuang Song, Changlin Yao, Shanpeng Wang, Yang Liu, Zhen Wang, Xinyuan Wang, Xutang Tao|2021|ACS Applied Materials and Interfaces|13|3325|doi:10.1021/acsami.0c16402
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.cc26cmks
title: CCDC 2036965: Experimental Crystal Structure Determination

description: Related Article: Guanying Xie, Lei Wang, Peizhou Li, Shuang Song, Changlin Yao, Shanpeng Wang, Yang Liu, Zhen Wang, Xinyuan Wang, Xutang Tao|2021|ACS Applied Materials and Interfaces|13|3325|doi:10.1021/acsami.0c16402
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.cc26cmlt
title: CCDC 2036966: Experimental Crystal Structure Determination

description: Related Article: Guanying Xie, Lei Wang, Peizhou Li, Shuang Song, Changlin Yao, Shanpeng Wang, Yang Liu, Zhen Wang, Xinyuan Wang, Xutang Tao|2021|ACS Applied Materials and Interfaces|13|3325|doi:10.1021/acsami.0c16402
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.cc26cmmv
title: CCDC 2036967: Experimental Crystal Structure Determination

description: Related Article: Guanying Xie, Lei Wang, Peizhou Li, Shuang Song, Changlin Yao, Shanpeng Wang, Yang Liu, Zhen Wang, Xinyuan Wang, Xutang Tao|2021|ACS Applied Materials and Interfaces|13|3325|doi:10.1021/acsami.0c16402
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.cc26cmnw
title: CCDC 2036968: Experimental Crystal Structure Determination

description: Related Article: Guanying Xie, Lei Wang, Peizhou Li, Shuang Song, Changlin Yao, Shanpeng Wang, Yang Liu, Zhen Wang, Xinyuan Wang, Xutang Tao|2021|ACS Applied Materials and Interfaces|13|3325|doi:10.1021/acsami.0c16402
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.cc26cmrz
title: CCDC 2036971: Experimental Crystal Structure Determination

description: Related Article: Zhishu Zeng, Yunqian Zhang, Xiaodong Zhang, Guangyan Luo, Jun Xie, Zhu Tao, Qianjun Zhang|2021|Chin.Chem.Lett.|32|2572|doi:10.1016/j.cclet.2021.03.071
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.cc26cmt1
title: CCDC 2036973: Experimental Crystal Structure Determination

description: Related Article: Wei-Ling Jiang, Zhiyong Peng, Bin Huang, Xiao-Li Zhao, Di Sun, Xueliang Shi, Hai-Bo Yang|2020|J.Am.Chem.Soc.|143|433|doi:10.1021/jacs.0c11738
description: Related Article: Wei-Ling Jiang, Zhiyong Peng, Bin Huang, Xiao-Li Zhao, Di Sun, Xueliang Shi, Hai-Bo Yang|2021|J.Am.Chem.Soc.|143|433|doi:10.1021/jacs.0c11738
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.cc26cn7h
title: CSD 2036986: Experimental Crystal Structure Determination

description: Related Article: Alexander P. Tyutyunnik, Alexander Yu. Chufarov, Ludmila L. Surat, Olga A. Lipina, Vladimir G. Zubkov|2018|Mendeleev Commun.|28|661|doi:10.1016/j.mencom.2018.11.035
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.cc25937v
title: CCDC 2004746: Experimental Crystal Structure Determination

description: Related Article: Geng Zhang,  Xinzhao Xia,  Jianhua Xu,  Lixian Xia,  Cong Wang,  Huilu Wu|2020|Z.Naturforsch.,B:Chem.Sci.|75|1005 |doi:10.1515/znb-2020-0094 
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.cc26cnmw
title: CCDC 2036998: Experimental Crystal Structure Determination

description: Related Article: Kyungsup Lee,  Gisela A. González-Montiel,  Hyeonsik Eom,  Tae Hyeon Kim,  Hee Chan Noh,  Abdikani Omar Farah,  Henry R. Wise,  Dongwook Kim,  Paul Ha-Yeon Cheong,  Phil Ho Lee|2025|Nat.Commun.|16|4182|doi:10.1038/s41467-025-59410-0
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.cc26cnnx
title: CCDC 2036999: Experimental Crystal Structure Determination

description: Related Article: Kyungsup Lee,  Gisela A. González-Montiel,  Hyeonsik Eom,  Tae Hyeon Kim,  Hee Chan Noh,  Abdikani Omar Farah,  Henry R. Wise,  Dongwook Kim,  Paul Ha-Yeon Cheong,  Phil Ho Lee|2025|Nat.Commun.|16|4182|doi:10.1038/s41467-025-59410-0
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.cc26cnpy
title: CCDC 2037000: Experimental Crystal Structure Determination

description: Related Article: Man-Ki Sit, Glenna So Ming Tong, Tsz-Lung Lam, Gang Cheng, Faan-Fung Hung, Kwok-Ming So, Lili Du, Kin-On Choy, Kam-Hung Low, Chi-Ming Che|2024|Adv. Opt. Mater.|12|2302308|doi:10.1002/adom.202302308
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.cc26cw9s
title: CCDC 2037205: Experimental Crystal Structure Determination

description: Related Article: Chongxi Liu, Zhiyan Wang, Yin Chen, Yijun Yan, Lei Li, Yong-Jiang Wang, Lu Bai, Shanshan Li, Yanyan Zhang, Xiangjing Wang, Sheng-Xiong Huang, and Wensheng Xiang|2023|ACS Chem.Biol.|18|102|doi:10.1021/acschembio.2c00739
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.cc26d3qg
title: CCDC 2037435: Experimental Crystal Structure Determination

description: Related Article: Omar Mouhtady, Tessa Castellan, Christiane André‐Barrès, Heinz Gornitzka, Isabelle Fabing, Nathalie Saffon‐Merceron, Yves Génisson, Hafida Gaspard|2021|Eur.J.Org.Chem.|48|6674|doi:10.1002/ejoc.202101137
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.cc26d3rh
title: CCDC 2037436: Experimental Crystal Structure Determination

description: Related Article: Omar Mouhtady, Tessa Castellan, Christiane André‐Barrès, Heinz Gornitzka, Isabelle Fabing, Nathalie Saffon‐Merceron, Yves Génisson, Hafida Gaspard|2021|Eur.J.Org.Chem.|48|6674|doi:10.1002/ejoc.202101137
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.cc24dh68
title: CCDC 1978209: Experimental Crystal Structure Determination

description: Related Article: Malini Roy, Debanjana Biswal, Nikhil Ranjan Pramanik, Michael G.B. Drew, Suvendu Paul, Payal Kachhap, Chanchal Haldar, Syamal Chakrabarti|2021|Polyhedron|200|115144|doi:10.1016/j.poly.2021.115144
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.cc24dh79
title: CCDC 1978210: Experimental Crystal Structure Determination

description: Related Article: Malini Roy, Debanjana Biswal, Nikhil Ranjan Pramanik, Michael G.B. Drew, Suvendu Paul, Payal Kachhap, Chanchal Haldar, Syamal Chakrabarti|2021|Polyhedron|200|115144|doi:10.1016/j.poly.2021.115144
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.cc24dh57
title: CCDC 1978208: Experimental Crystal Structure Determination

description: Related Article: Malini Roy, Debanjana Biswal, Nikhil Ranjan Pramanik, Michael G.B. Drew, Suvendu Paul, Payal Kachhap, Chanchal Haldar, Syamal Chakrabarti|2021|Polyhedron|200|115144|doi:10.1016/j.poly.2021.115144
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.cc26d942
title: CCDC 2037603: Experimental Crystal Structure Determination

description: Related Article: Shangda Li, Chunhui Zhang, Lei Fu, Hang Wang, Lei Cai, Xiaoxi Chen, Xinchao Wang, Gang Li|2022|CCS Chem.|4|1889|doi:10.31635/ccschem.021.202101156
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.cc26dztf
title: CCDC 2038275: Experimental Crystal Structure Determination

description: Related Article: Binbin Su, Gaomin Song, Maxim S. Molokeev, Nicolay N. Golovnev, Maxim K. Lesnikov, Zheshuai Lin, Zhiguo Xia|2021|J.Phys.Chem.Lett.|12|1918|doi:10.1021/acs.jpclett.1c00182
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.cc26f11r
title: CCDC 2038313: Experimental Crystal Structure Determination

description: Related Article: Ru Jiang, Lu Ding, Chao Zheng, Shu-Li You|2021|Science|371|380|doi:10.1126/science.abd6095
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.cc26dzvg
title: CCDC 2038276: Experimental Crystal Structure Determination

description: Related Article: Binbin Su, Gaomin Song, Maxim S. Molokeev, Nicolay N. Golovnev, Maxim K. Lesnikov, Zheshuai Lin, Zhiguo Xia|2021|J.Phys.Chem.Lett.|12|1918|doi:10.1021/acs.jpclett.1c00182
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.cc26dzwh
title: CCDC 2038277: Experimental Crystal Structure Determination

description: Related Article: Binbin Su, Gaomin Song, Maxim S. Molokeev, Nicolay N. Golovnev, Maxim K. Lesnikov, Zheshuai Lin, Zhiguo Xia|2021|J.Phys.Chem.Lett.|12|1918|doi:10.1021/acs.jpclett.1c00182
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.cc26dzxj
title: CCDC 2038278: Experimental Crystal Structure Determination

description: Related Article: Binbin Su, Gaomin Song, Maxim S. Molokeev, Nicolay N. Golovnev, Maxim K. Lesnikov, Zheshuai Lin, Zhiguo Xia|2021|J.Phys.Chem.Lett.|12|1918|doi:10.1021/acs.jpclett.1c00182
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.cc26f00p
title: CCDC 2038281: Experimental Crystal Structure Determination

description: Related Article: Panpan Yu, Yang Li, Huijuan Zhao, Lingyun Zhu, Yongshuai Wang, Wei Xu, Yonggang Zhen, Xinran Wang, Huanli Dong, Daoben Zhu, Wenping Hu|2021|Small|17|2006574|doi:10.1002/smll.202006574
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.cc26f01q
title: CCDC 2038282: Experimental Crystal Structure Determination

description: Related Article: Panpan Yu, Yang Li, Huijuan Zhao, Lingyun Zhu, Yongshuai Wang, Wei Xu, Yonggang Zhen, Xinran Wang, Huanli Dong, Daoben Zhu, Wenping Hu|2021|Small|17|2006574|doi:10.1002/smll.202006574
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.cc26f02r
title: CCDC 2038283: Experimental Crystal Structure Determination

description: Related Article: Panpan Yu, Yang Li, Huijuan Zhao, Lingyun Zhu, Yongshuai Wang, Wei Xu, Yonggang Zhen, Xinran Wang, Huanli Dong, Daoben Zhu, Wenping Hu|2021|Small|17|2006574|doi:10.1002/smll.202006574
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.cc26f03s
title: CCDC 2038284: Experimental Crystal Structure Determination

description: Related Article: Panpan Yu, Yang Li, Huijuan Zhao, Lingyun Zhu, Yongshuai Wang, Wei Xu, Yonggang Zhen, Xinran Wang, Huanli Dong, Daoben Zhu, Wenping Hu|2021|Small|17|2006574|doi:10.1002/smll.202006574
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.cc26f1rg
title: CCDC 2038335: Experimental Crystal Structure Determination

description: Related Article:  H. Wang, Z. Shi, J. Yang, T. Sun, B. Rungtaweevoranit, H. Lyu, Y.-B. Zhang, O. M. Yaghi|2021|Angew.Chem.,Int.Ed.|60|3417|doi:10.1002/anie.202015262
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.