cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.25505/fiz.icsd.cc2gmtmk
title: CSD 2283169: Experimental Crystal Structure Determination

description: Related Article: Xin-Xin Fan, Mei Yang, Wen-Dong Yao, Wenfeng Zhou, Tengfei Jiang, Wenlong Liu, Sheng-Ping Guo|2024|Inorg.Chem.|63|7549|doi:10.1021/acs.inorgchem.3c04336
description: Related Article: Xin-Xin Fan, Mei Yang, Wen-Dong Yao, Wenfeng Zhou, Tengfei Jiang, Wenlong Liu, Sheng-Ping Guo|2024|Inorg.Chem.|63|7549|doi:10.1021/acs.inorgchem.3c04336
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.cc2j7914
title: CCDC 2330705: Experimental Crystal Structure Determination

description: Related Article: Shao-Qing Shi, Chen-Chang Cui, Lin-Lin Xu, Jin-Peng Zhang, Wen-Juan Hao, Jianyi Wang, Bo Jiang |2024|Nat.Commun.|15|8474|doi:10.1038/s41467-024-52823-3
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.cc2j7925
title: CCDC 2330706: Experimental Crystal Structure Determination

description: Related Article: Shao-Qing Shi, Chen-Chang Cui, Lin-Lin Xu, Jin-Peng Zhang, Wen-Juan Hao, Jianyi Wang, Bo Jiang |2024|Nat.Commun.|15|8474|doi:10.1038/s41467-024-52823-3
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.cc2j7936
title: CCDC 2330707: Experimental Crystal Structure Determination

description: Related Article: Izumi Hattori, Masaya Hagai, Masato Ito, Mika Sakai, Hiroki Narita, Kazuhiro J. Fujimoto, Takeshi Yanai, Shigehiro Yamaguchi|2024|Angew.Chem.,Int.Ed.|63|e202403829|doi:10.1002/anie.202403829
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.cc2j7947
title: CCDC 2330708: Experimental Crystal Structure Determination

description: Related Article: Izumi Hattori, Masaya Hagai, Masato Ito, Mika Sakai, Hiroki Narita, Kazuhiro J. Fujimoto, Takeshi Yanai, Shigehiro Yamaguchi|2024|Angew.Chem.,Int.Ed.|63|e202403829|doi:10.1002/anie.202403829
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.cc2j7958
title: CCDC 2330709: Experimental Crystal Structure Determination

description: Related Article: Izumi Hattori, Masaya Hagai, Masato Ito, Mika Sakai, Hiroki Narita, Kazuhiro J. Fujimoto, Takeshi Yanai, Shigehiro Yamaguchi|2024|Angew.Chem.,Int.Ed.|63|e202403829|doi:10.1002/anie.202403829
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.cc2j7969
title: CCDC 2330710: Experimental Crystal Structure Determination

description: Related Article: Izumi Hattori, Masaya Hagai, Masato Ito, Mika Sakai, Hiroki Narita, Kazuhiro J. Fujimoto, Takeshi Yanai, Shigehiro Yamaguchi|2024|Angew.Chem.,Int.Ed.|63|e202403829|doi:10.1002/anie.202403829
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.cc2j79hl
title: CCDC 2330719: Experimental Crystal Structure Determination

description: Related Article: Bao-Jun Zhao, Yue Gao, Jia-Meng Jiang, Ping Zhang, Mei-Lin Ye, Meng-Yi He, Si-Wei Luo, Qi-Fan Xu, Zhi-Qi Yin, Ke Pan|2024|Fitoterapia|176|105998|doi:10.1016/j.fitote.2024.105998
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.cc2j79jm
title: CCDC 2330720: Experimental Crystal Structure Determination

description: Related Article: Bao-Jun Zhao, Yue Gao, Jia-Meng Jiang, Ping Zhang, Mei-Lin Ye, Meng-Yi He, Si-Wei Luo, Qi-Fan Xu, Zhi-Qi Yin, Ke Pan|2024|Fitoterapia|176|105998|doi:10.1016/j.fitote.2024.105998
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.cc2j7myc
title: CCDC 2331043: Experimental Crystal Structure Determination

description: Related Article: Yu Qin, Cui-E Wu, Chun-Jiang Li, Zhan-Ting Cai, Bei Hu, Quan-Bo Wang, Zilu Chen, Fu-Pei Liang, Kai Wang|2024|Cryst.Growth Des.|24|6148|doi:10.1021/acs.cgd.4c00246
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.cc2j7mzd
title: CCDC 2331044: Experimental Crystal Structure Determination

description: Related Article: Yu Qin, Cui-E Wu, Chun-Jiang Li, Zhan-Ting Cai, Bei Hu, Quan-Bo Wang, Zilu Chen, Fu-Pei Liang, Kai Wang|2024|Cryst.Growth Des.|24|6148|doi:10.1021/acs.cgd.4c00246
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.cc2j79lp
title: CCDC 2330722: Experimental Crystal Structure Determination

description: Related Article: Zhengqi Chai, Ze‐Jie Lv, Wei Liu, Jinxiao Yang, Junnian Wei, Wen‐Xiong Zhang
|2024|Chem.-Eur.J.|30|e202402311|doi:10.1002/chem.202402311
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.cc2j79ps
title: CCDC 2330725: Experimental Crystal Structure Determination

description: Related Article: Haruki Shimoji, Hyota Kihara, Akifumi Sumida, Hiroaki Imoto, Kensuke Naka|2024|Eur.J.Inorg.Chem.|27|e202400090|doi:10.1002/ejic.202400090
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.cc2j79qt
title: CCDC 2330726: Experimental Crystal Structure Determination

description: Related Article: Haruki Shimoji, Hyota Kihara, Akifumi Sumida, Hiroaki Imoto, Kensuke Naka|2024|Eur.J.Inorg.Chem.|27|e202400090|doi:10.1002/ejic.202400090
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.cc2j79rv
title: CCDC 2330727: Experimental Crystal Structure Determination

description: Related Article: Haruki Shimoji, Hyota Kihara, Akifumi Sumida, Hiroaki Imoto, Kensuke Naka|2024|Eur.J.Inorg.Chem.|27|e202400090|doi:10.1002/ejic.202400090
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.cc2j79sw
title: CCDC 2330728: Experimental Crystal Structure Determination

description: Related Article: Haruki Shimoji, Hyota Kihara, Akifumi Sumida, Hiroaki Imoto, Kensuke Naka|2024|Eur.J.Inorg.Chem.|27|e202400090|doi:10.1002/ejic.202400090
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.cc2j79tx
title: CCDC 2330729: Experimental Crystal Structure Determination

description: Related Article: Haruki Shimoji, Hyota Kihara, Akifumi Sumida, Hiroaki Imoto, Kensuke Naka|2024|Eur.J.Inorg.Chem.|27|e202400090|doi:10.1002/ejic.202400090
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.cc2j79vy
title: CCDC 2330730: Experimental Crystal Structure Determination

description: Related Article: Haruki Shimoji, Hyota Kihara, Akifumi Sumida, Hiroaki Imoto, Kensuke Naka|2024|Eur.J.Inorg.Chem.|27|e202400090|doi:10.1002/ejic.202400090
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.cc2j79wz
title: CCDC 2330731: Experimental Crystal Structure Determination

description: Related Article: Haruki Shimoji, Hyota Kihara, Akifumi Sumida, Hiroaki Imoto, Kensuke Naka|2024|Eur.J.Inorg.Chem.|27|e202400090|doi:10.1002/ejic.202400090
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.cc2j79x0
title: CCDC 2330732: Experimental Crystal Structure Determination

description: Related Article: Haruki Shimoji, Hyota Kihara, Akifumi Sumida, Hiroaki Imoto, Kensuke Naka|2024|Eur.J.Inorg.Chem.|27|e202400090|doi:10.1002/ejic.202400090
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.cc2j7b9f
title: CCDC 2330744: Experimental Crystal Structure Determination

description: Related Article: Gerd Ludwig, Ivan Ranđelović, Dušan Dimić, Teodora Komazec, Danijela Maksimović-Ivanić, Sanja Mijatović, Tobias Rüffer, Goran N. Kaluđerović|2024|Biomol.|14|420|doi:10.3390/biom14040420
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.cc2j7bbg
title: CCDC 2330745: Experimental Crystal Structure Determination

description: Related Article: Behnaz Farajpour, Gul Bahar Alizadeh, Soma Majedi, Fatemeh Moradkhani, Serveh Majedi, Behrouz Notash, Benyamin Hosseindoust, Morteza Shiri|2024|ACS Omega|9|26607|doi:10.1021/acsomega.4c03341
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.cc2j7bfk
title: CCDC 2330748: Experimental Crystal Structure Determination

description: Related Article: Ana Georgina Oliveira Pontes, Laura Maria Teodorio Vidal, Yara Santiago de Oliveira, Beatriz Pinheiro Bezerra, Sara Braga Honorato Girão, Alejandro Pedro Ayala |2024|J.Mol.Struct.|1311|138374|doi:10.1016/j.molstruc.2024.138374
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.cc2j7bgl
title: CCDC 2330749: Experimental Crystal Structure Determination

description: Related Article: Ana Georgina Oliveira Pontes, Laura Maria Teodorio Vidal, Yara Santiago de Oliveira, Beatriz Pinheiro Bezerra, Sara Braga Honorato Girão, Alejandro Pedro Ayala |2024|J.Mol.Struct.|1311|138374|doi:10.1016/j.molstruc.2024.138374
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.cc2gz18s
title: CSD 2292985: Experimental Crystal Structure Determination

description: Related Article: Giuseppina Balassone, Taras L. Panikorovskii, Annamaria Pellino, Ayya V. Bazai, Vladimir N. Bocharov, Olga F. Goychuk, Evgenia Yu. Avdontseva, Victor N. Yakovenchuk, Sergey V. Krivovichev, Carmela Petti, Piergiulio Cappelletti, Nicola Mondillo, Anna Moliterni, Angela Altomare, Francesco Izzo|2024|Mineralogical Magazine|88|277|doi:10.1180/mgm.2024.9
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.cc2j7bhm
title: CCDC 2330750: Experimental Crystal Structure Determination

description: Related Article: Ana Georgina Oliveira Pontes, Laura Maria Teodorio Vidal, Yara Santiago de Oliveira, Beatriz Pinheiro Bezerra, Sara Braga Honorato Girão, Alejandro Pedro Ayala |2024|J.Mol.Struct.|1311|138374|doi:10.1016/j.molstruc.2024.138374
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.cc2j7bjn
title: CCDC 2330751: Experimental Crystal Structure Determination

description: Related Article: Ana Georgina Oliveira Pontes, Laura Maria Teodorio Vidal, Yara Santiago de Oliveira, Beatriz Pinheiro Bezerra, Sara Braga Honorato Girão, Alejandro Pedro Ayala |2024|J.Mol.Struct.|1311|138374|doi:10.1016/j.molstruc.2024.138374
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.cc2j7bqv
title: CSD 2330757: Experimental Crystal Structure Determination

description: Related Article: Anthony R. Kampf, Gerhard Möhn and Chi Ma|2024|Minerals|14|175|doi:10.3390/min14020175
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.cc2j7by2
title: CCDC 2330764: Experimental Crystal Structure Determination

description: Related Article: Alexander D. Roth, Zhazira Koldasbay, Brett H. Ford, Khaidar Kairbek, Heejoon Ahn, Tarini S. Hardikar, Katherine M. Lane, Sarah M. Haynes, Dasan M. Thamattoor 
|2024|Tetrahedron|168|134344|doi:10.1016/j.tet.2024.134344
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.cc2j6c04
title: CCDC 2329805: Experimental Crystal Structure Determination

description: Related Article: S. Abdullah,  S. Deka,  F. Abid,  S. Sharma,  J. K. Nath,  B. K. Rajbongshi|2024|J.Struct.Chem.|65|1805|doi:10.1134/S0022476624090117
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.cc2j6c15
title: CCDC 2329806: Experimental Crystal Structure Determination

description: Related Article: S. Abdullah,  S. Deka,  F. Abid,  S. Sharma,  J. K. Nath,  B. K. Rajbongshi|2024|J.Struct.Chem.|65|1805|doi:10.1134/S0022476624090117
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.cc2j7c05
title: CCDC 2330766: Experimental Crystal Structure Determination

description: Related Article: Alexander D. Roth, Zhazira Koldasbay, Brett H. Ford, Khaidar Kairbek, Heejoon Ahn, Tarini S. Hardikar, Katherine M. Lane, Sarah M. Haynes, Dasan M. Thamattoor 
|2024|Tetrahedron|168|134344|doi:10.1016/j.tet.2024.134344
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.cc2j7c9g
title: CCDC 2330775: Experimental Crystal Structure Determination

description: Related Article: Jin-Teng Che,  Wei-Yi Ding,  Hong-Bo Zhang,  Yong-Bin Wang,  Shao-Hua Xiang,  Bin Tan|2025|Nature Chemistry|17|393|doi:10.1038/s41557-024-01710-x
description: Related Article: Jin-Teng Che, Wei-Yi Ding, Hong-Bo Zhang, Yong-Bin Wang, Shao-Hua Xiang and Bin Tan|2024|CSD Communication|||
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.cc2j7cbh
title: CCDC 2330776: Experimental Crystal Structure Determination

description: Related Article: Jin-Teng Che,  Wei-Yi Ding,  Hong-Bo Zhang,  Yong-Bin Wang,  Shao-Hua Xiang,  Bin Tan|2025|Nature Chemistry|17|393|doi:10.1038/s41557-024-01710-x
description: Related Article: Jin-Teng Che, Wei-Yi Ding, Hong-Bo Zhang, Yong-Bin Wang, Shao-Hua Xiang and Bin Tan|2024|CSD Communication|||
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.cc2j7cdk
title: CCDC 2330778: Experimental Crystal Structure Determination

description: Related Article: Yuyan Guo, Qi-Meige Hasi, Shuai Jiang, Bin Zhang, Yan Liu, Gege Yuan|2025|J.Mol.Struct.|1320|139722|doi:10.1016/j.molstruc.2024.139722
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.