cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2ndl1q
title: CCDC 2454953: 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.
DOI: 10.5517/ccdc.csd.cc2ndl2r
title: CCDC 2454954: 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.
DOI: 10.5517/ccdc.csd.cc2ndl3s
title: CCDC 2454955: 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.
DOI: 10.5517/ccdc.csd.cc2ndpnf
title: CCDC 2455065: Experimental Crystal Structure Determination

description: Related Article: Jun-Er Chen, Li Song, Yu Chen, Yang Sun, Hong-Xiao Jin, Ding-Feng Jin, Xiao-Lin Guo, Hang-Yan Shen, Wen-Xiang Chai|2025|Inorg.Chem.|64|16514|doi:10.1021/acs.inorgchem.5c02464
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.cc2ndlj6
title: CCDC 2454968: Experimental Crystal Structure Determination

description: Related Article: Xuyang Wang, Chuangchuang Xu, Fanshu Cao, Yilin Sun, Chunming Cui, Zhenbo Mo|2025|J.Am.Chem.Soc.|147|29653|doi:10.1021/jacs.5c10390
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.cc2ndlk7
title: CCDC 2454969: Experimental Crystal Structure Determination

description: Related Article: Xuyang Wang, Chuangchuang Xu, Fanshu Cao, Yilin Sun, Chunming Cui, Zhenbo Mo|2025|J.Am.Chem.Soc.|147|29653|doi:10.1021/jacs.5c10390
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.cc2ndlnb
title: CCDC 2454972: Experimental Crystal Structure Determination

description: Related Article: Xuyang Wang, Chuangchuang Xu, Fanshu Cao, Yilin Sun, Chunming Cui, Zhenbo Mo|2025|J.Am.Chem.Soc.|147|29653|doi:10.1021/jacs.5c10390
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.cc2ndlpc
title: CCDC 2454973: Experimental Crystal Structure Determination

description: Related Article: Xuyang Wang, Chuangchuang Xu, Fanshu Cao, Yilin Sun, Chunming Cui, Zhenbo Mo|2025|J.Am.Chem.Soc.|147|29653|doi:10.1021/jacs.5c10390
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.cc2ndlqd
title: CCDC 2454974: Experimental Crystal Structure Determination

description: Related Article: Jun-Er Chen, Li Song, Yu Chen, Yang Sun, Hong-Xiao Jin, Ding-Feng Jin, Xiao-Lin Guo, Hang-Yan Shen, Wen-Xiang Chai|2025|Inorg.Chem.|64|16514|doi:10.1021/acs.inorgchem.5c02464
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.cc2ndlrf
title: CCDC 2454975: Experimental Crystal Structure Determination

description: Related Article: Jun-Er Chen, Li Song, Yu Chen, Yang Sun, Hong-Xiao Jin, Ding-Feng Jin, Xiao-Lin Guo, Hang-Yan Shen, Wen-Xiang Chai|2025|Inorg.Chem.|64|16514|doi:10.1021/acs.inorgchem.5c02464
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.cc2ndlsg
title: CCDC 2454976: Experimental Crystal Structure Determination

description: Related Article: Jun-Er Chen, Li Song, Yu Chen, Yang Sun, Hong-Xiao Jin, Ding-Feng Jin, Xiao-Lin Guo, Hang-Yan Shen, Wen-Xiang Chai|2025|Inorg.Chem.|64|16514|doi:10.1021/acs.inorgchem.5c02464
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.cc2ndlth
title: CCDC 2454977: Experimental Crystal Structure Determination

description: Related Article: Jun-Er Chen, Li Song, Yu Chen, Yang Sun, Hong-Xiao Jin, Ding-Feng Jin, Xiao-Lin Guo, Hang-Yan Shen, Wen-Xiang Chai|2025|Inorg.Chem.|64|16514|doi:10.1021/acs.inorgchem.5c02464
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.cc2ndlvj
title: CCDC 2454978: Experimental Crystal Structure Determination

description: Related Article: Jun-Er Chen, Li Song, Yu Chen, Yang Sun, Hong-Xiao Jin, Ding-Feng Jin, Xiao-Lin Guo, Hang-Yan Shen, Wen-Xiang Chai|2025|Inorg.Chem.|64|16514|doi:10.1021/acs.inorgchem.5c02464
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.cc2ndlwk
title: CCDC 2454979: Experimental Crystal Structure Determination

description: Related Article: Jun-Er Chen, Li Song, Yu Chen, Yang Sun, Hong-Xiao Jin, Ding-Feng Jin, Xiao-Lin Guo, Hang-Yan Shen, Wen-Xiang Chai|2025|Inorg.Chem.|64|16514|doi:10.1021/acs.inorgchem.5c02464
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.cc2ndlxl
title: CCDC 2454980: Experimental Crystal Structure Determination

description: Related Article: Jun-Er Chen, Li Song, Yu Chen, Yang Sun, Hong-Xiao Jin, Ding-Feng Jin, Xiao-Lin Guo, Hang-Yan Shen, Wen-Xiang Chai|2025|Inorg.Chem.|64|16514|doi:10.1021/acs.inorgchem.5c02464
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.cc2ndmvk
title: CCDC 2455009: Experimental Crystal Structure Determination

description: Related Article: Hui Xu|2025|CSD Communication|||
description: Related Article: Chunying Zhang,  Guang Lu,  Zicheng Wang,  Ying Zhao,  Yi Man,  Jing Zhang,  Chunbo Duan,  Chunmiao Han,  Hui Xu|2025|Nat.Commun.|16|5935|doi:10.1038/s41467-025-60863-6
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.cc2ndnnd
title: CCDC 2455034: Experimental Crystal Structure Determination

description: Related Article: Teodor A. Cucuiet, Cătălin C. Anghel, Alexandra Pop, Mădălina Elena Moisă, Arnaud Gautier, Mounir Traïkia, Ion Grosu, Niculina D. Hădade
|2025|Synthesis|||doi:10.1055/a-2655-4863
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.cc2ndnpf
title: CCDC 2455035: Experimental Crystal Structure Determination

description: Related Article: Teodor A. Cucuiet, Cătălin C. Anghel, Alexandra Pop, Mădălina Elena Moisă, Arnaud Gautier, Mounir Traïkia, Ion Grosu, Niculina D. Hădade
|2025|Synthesis|||doi:10.1055/a-2655-4863
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.cc2ndntk
title: CCDC 2455039: Experimental Crystal Structure Determination

description: Related Article: Ting Jin, Ji-Lei Wang, Yu Lv, Xiaoyu Bai, Jie Wu, Hua Mei, Qiao-ling Chen, Yan Xu|2025|Inorg.Chem.|64|20086|doi:10.1021/acs.inorgchem.5c02746
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.cc2ndnvl
title: CCDC 2455040: Experimental Crystal Structure Determination

description: Related Article: Ting Jin, Ji-Lei Wang, Yu Lv, Xiaoyu Bai, Jie Wu, Hua Mei, Qiao-ling Chen, Yan Xu|2025|Inorg.Chem.|64|20086|doi:10.1021/acs.inorgchem.5c02746
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.cc2ndp1t
title: CSD 2455046: Experimental Crystal Structure Determination

description: Related Article: Mengru Liu|2025|CSD Communication|||
description: Related Article: Mengru Liu, Huijian Zhao, Xianghao Kong, Ning Ye, Zhanggui Hu, Conggang Li|2025|Inorg.Chem.|||doi:10.1021/acs.inorgchem.5c04445
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.cc2ndpd5
title: CCDC 2455057: Experimental Crystal Structure Determination

description: Related Article: Jing Xiao, Lude Wang, Mengfan Wang, Tian Zhang, Xiaoxiang Xi, Chunya Li, Li-Biao Han|2025|Org.Lett.|27|7230|doi:10.1021/acs.orglett.5c02213
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.cc2ndpg7
title: CCDC 2455059: Experimental Crystal Structure Determination

description: Related Article: Masahiro Yoshida, Saya Okubo, Akira Kurosaka, Shunya Mori, Touya Kariya, Kenji Matsumoto|2025|Molecules|30|3004|doi:10.3390/molecules30143004
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.cc2n1pbr
title: CCDC 2444484: Experimental Crystal Structure Determination

description: Related Article: Roman O. Pankov, Aliya M. Khanipova, Alexandra G. Son, Darya O. Prima, Andrey E. Kolesnikov, Nina M. Ivanova, Artem N. Fakhrutdinov, Mikhail E. Minyaev, Valentine P. Ananikov|2025|Chem.-Eur.J.|31|e202501647|doi:10.1002/chem.202501647
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.cc2l1ryc
title: CCDC 2384983: Experimental Crystal Structure Determination

description: Related Article: Pengfei Wang, Bangxiang Liu, Haohao Ren, Chao Gao, Yang Du, Bingcheng Hu, Chengguo Sun|2025|Materials Today Comm.|46|112725|doi:10.1016/j.mtcomm.2025.112725
description: Related Article: Bangxiang Liu, Pengfei Wang, Chao Gao, Bingcheng Hu, Chengguo Sun|2025|New J.Chem.|||doi:10.1039/D5NJ02770E
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.cc2ndsxs
title: CCDC 2455166: Experimental Crystal Structure Determination

description: Related Article: Xavier Rodriguez-Rubio, Giovanni Vescio, Joshua D. Forero, Albert Cirera, Horst Puschmann, Eliseo Ruiz, Sergi Hernández, Roc Matheu|2025|Inorg.Chem.|64|17279|doi:10.1021/acs.inorgchem.5c02436
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.cc2ndsyt
title: CCDC 2455167: Experimental Crystal Structure Determination

description: Related Article: Xavier Rodriguez-Rubio, Giovanni Vescio, Joshua D. Forero, Albert Cirera, Horst Puschmann, Eliseo Ruiz, Sergi Hernández, Roc Matheu|2025|Inorg.Chem.|64|17279|doi:10.1021/acs.inorgchem.5c02436
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.cc2ndszv
title: CCDC 2455168: Experimental Crystal Structure Determination

description: Related Article: Xavier Rodriguez-Rubio, Giovanni Vescio, Joshua D. Forero, Albert Cirera, Horst Puschmann, Eliseo Ruiz, Sergi Hernández, Roc Matheu|2025|Inorg.Chem.|64|17279|doi:10.1021/acs.inorgchem.5c02436
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.cc2ndt2z
title: CCDC 2455171: Experimental Crystal Structure Determination

description: Related Article: Yusuke Matsuo, Aoi Nakagawa, Shu Seki, Takayuki Tanaka
|2025|Beilstein Arch.||202539|doi:10.3762/bxiv.2025.39.v1
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.cc2ndt30
title: CCDC 2455172: Experimental Crystal Structure Determination

description: Related Article: Yusuke Matsuo, Aoi Nakagawa, Shu Seki, Takayuki Tanaka
|2025|Beilstein Arch.||202539|doi:10.3762/bxiv.2025.39.v1
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.cc2n79hq
title: CSD 2449883: Experimental Crystal Structure Determination

description: Related Article: Tomaž Mržljak, Evgeny Goreshnik, Gašper Tavčar, Melita Tramšek|2025|Eur.J.Inorg.Chem.|28|e202500275|doi:10.1002/ejic.202500275
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.cc2ndvc9
title: CCDC 2455211: Experimental Crystal Structure Determination

description: Related Article: Matthijs L. A. Hakkennes, Irene Regeni, Yurii Husiev, Valeriia D. Andreeva, Maxime A. Siegler, Francesco Buda, Sylvestre Bonnet|2025|J.Am.Chem.Soc.|147|35767|doi:10.1021/jacs.5c12226
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.cc2ndvnl
title: CCDC 2455220: Experimental Crystal Structure Determination

description: Related Article: Shuai Lei, Zhaojun Ding, Yankun Zhao, Changhong Xie, Chenyang Wang, Jiayu Mo, Min Zhang|2025|Org.Lett.|27|7858|doi:10.1021/acs.orglett.5c02177
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.cc2ndvrp
title: CCDC 2455223: Experimental Crystal Structure Determination

description: Related Article: Shuai Lei, Zhaojun Ding, Yankun Zhao, Changhong Xie, Chenyang Wang, Jiayu Mo, Min Zhang|2025|Org.Lett.|27|7858|doi:10.1021/acs.orglett.5c02177
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.cc2ndvxv
title: CCDC 2455228: Experimental Crystal Structure Determination

description: Related Article: Soumya Dey, Ranit Banerjee, Neal Hickey, Partha Sarathi Mukherjee|2025|J.Am.Chem.Soc.|147|32904|doi:10.1021/jacs.5c09667
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.cc2ndw10
title: CCDC 2455232: Experimental Crystal Structure Determination

description: Related Article: Frances Gu, Naish Lalloo, Emily R. Wearing, Melanie S. Sanford|2025|Org.Lett.|27|8144|doi:10.1021/acs.orglett.5c02175
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.