cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2hyc72
title: CCDC 2322124: Experimental Crystal Structure Determination

description: Related Article: Junjie Xu, Xin Zhang, Yan Cao, Xiaofu Jian, Lijuan Song, Weilong Xie|2024|Cell Reports Physical Science|5|102050|doi:10.1016/j.xcrp.2024.102050
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.cc2hy7rg
title: CCDC 2322016: Experimental Crystal Structure Determination

description: Related Article: Zhengwei Wu,  Wei Gao,  Jiaqi Zhang,  Yue Lv,  Cailing Fei,  Huilu Wu|2024|J.Coord.Chem.|77|991|doi:10.1080/00958972.2024.2358514
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.cc2hy7sh
title: CCDC 2322017: Experimental Crystal Structure Determination

description: Related Article: Zhengwei Wu,  Wei Gao,  Jiaqi Zhang,  Yue Lv,  Cailing Fei,  Huilu Wu|2024|J.Coord.Chem.|77|991|doi:10.1080/00958972.2024.2358514
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.cc2hy3p8
title: CCDC 2321890: Experimental Crystal Structure Determination

description: Related Article: Ying Wei, Yue Li, Xiaoyan Li, Tonglin Yang, Xin Chen, Yang Li, Yang Zhou, Jiacheng Wang, Jingrui Zhang, Hao Li, Haifeng Ling, Shasha Wang, Yuyu Liu, Linghai Xie|2024|J.Org.Chem.|89|11195|doi:10.1021/acs.joc.4c00751
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.cc2hy7vk
title: CCDC 2322019: Experimental Crystal Structure Determination

description: Related Article: Yu Guo, Guotao Lin, Mengjie Zhang, Jian Xu, Qiuling Song |2024|Nat.Commun.|15|7313|doi:10.1038/s41467-024-51334-5
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.cc2hy7yn
title: CCDC 2322022: Experimental Crystal Structure Determination

description: Related Article: Shuxiong Han, Min Liang, Wenjie Ju, Junrui Wang, Xu Xu, Zhibin Huang, Yingsheng Zhao|2024|J.Org.Chem.|89|8601|doi:10.1021/acs.joc.4c00549
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.cc2hy80r
title: CCDC 2322024: Experimental Crystal Structure Determination

description: Related Article: Tong-Yu Ju, Chang-Chun Fan, Bei-Dou Liang, Cheng-Dong Liu, Ming-Liang Jin, Chao-Yang Chai, Wen Zhang|2024|Adv.Funct.Mater.|34|2316747|doi:10.1002/adfm.202316747
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.cc2hy84w
title: CCDC 2322028: Experimental Crystal Structure Determination

description: Related Article: Chong-Yang Shi, Jian-Xing Gong, Zhen Li, Chao Shu, Long-Wu Ye, Qing Sun, Bo Zhou, Xin-Qi Zhu |2025|Chin.Chem.Lett.|36|109895|doi:10.1016/j.cclet.2024.109895
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.cc2hychb
title: CCDC 2322132: Experimental Crystal Structure Determination

description: Related Article: Tong-Yu Ju, Chang-Chun Fan, Bei-Dou Liang, Cheng-Dong Liu, Ming-Liang Jin, Chao-Yang Chai, Wen Zhang|2024|Adv.Funct.Mater.|34|2316747|doi:10.1002/adfm.202316747
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.cc2hy86y
title: CCDC 2322030: Experimental Crystal Structure Determination

description: Related Article: Vikram Phulwale, Harshita Shet, Krishna Chaitanya Gunturu, Smruti Rekha Rout, Rambabu Dandela, Suyog Adhav, Anant R. Kapdi|2024|J.Org.Chem.|89|9243|doi:10.1021/acs.joc.4c00171
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.cc2hy8g6
title: CCDC 2322038: Experimental Crystal Structure Determination

description: Related Article: Alexander N. Larin, Anastasia A. Borovleva, Oleg P. Demidov, Elena K. Avakyan, Alexander A. Zubenko, Diana Yu. Pobedinskaya, Artem P. Ermolenko, Stepan E. Kolosov, Ivan V. Borovlev|2024|Asian J.Org.Chem|14|e202400490|doi:10.1002/ajoc.202400490
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.cc2hy8lb
title: CCDC 2322042: Experimental Crystal Structure Determination

description: Related Article: Qiu-Di Dang, Yi-Hui Deng, Tian-Yu Sun, Yao Zhang, Jun Li, Xia Zhang, Yun-Dong Wu, Dawen Niu |2024|Nature (London)|632|313|doi:10.1038/s41586-024-07695-4
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.cc2hy8vl
title: CCDC 2322050: Experimental Crystal Structure Determination

description: Related Article: Alexander N. Larin, Anastasia A. Borovleva, Oleg P. Demidov, Elena K. Avakyan, Alexander A. Zubenko, Diana Yu. Pobedinskaya, Artem P. Ermolenko, Stepan E. Kolosov, Ivan V. Borovlev|2024|Asian J.Org.Chem|14|e202400490|doi:10.1002/ajoc.202400490
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.cc2hy8wm
title: CCDC 2322051: Experimental Crystal Structure Determination

description: Related Article: Hong-Da Zhang, Xiao Kang, Yu-Ting Jing, Hai-Ye Li, Fu-Pei Liang, Fu-Ping Huang|2024|Cryst.Growth Des.|24|2969|doi:10.1021/acs.cgd.4c00077
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.cc2hy8yp
title: CCDC 2322053: Experimental Crystal Structure Determination

description: Related Article: Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel SolA A, Hong Yan|2024|J.Am.Chem.Soc.|146|7791|doi:10.1021/jacs.4c00550
description: Related Article: Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel Solà, Hong Yan|2024|J.Am.Chem.Soc.|146|7791|doi:10.1021/jacs.4c00550
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.cc2hy9b3
title: CCDC 2322065: Experimental Crystal Structure Determination

description: Related Article: Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel SolA A, Hong Yan|2024|J.Am.Chem.Soc.|146|7791|doi:10.1021/jacs.4c00550
description: Related Article: Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel Solà, Hong Yan|2024|J.Am.Chem.Soc.|146|7791|doi:10.1021/jacs.4c00550
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.cc2hy9d5
title: CCDC 2322067: Experimental Crystal Structure Determination

description: Related Article: Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel SolA A, Hong Yan|2024|J.Am.Chem.Soc.|146|7791|doi:10.1021/jacs.4c00550
description: Related Article: Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel Solà, Hong Yan|2024|J.Am.Chem.Soc.|146|7791|doi:10.1021/jacs.4c00550
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.cc2hy9j9
title: CCDC 2322071: Experimental Crystal Structure Determination

description: Related Article: Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel SolA A, Hong Yan|2024|J.Am.Chem.Soc.|146|7791|doi:10.1021/jacs.4c00550
description: Related Article: Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel Solà, Hong Yan|2024|J.Am.Chem.Soc.|146|7791|doi:10.1021/jacs.4c00550
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.cc2hyb1v
title: CCDC 2322087: Experimental Crystal Structure Determination

description: Related Article: Shun Hayashi, Koichi Momma, Kiyohiro Adachi, Daisuke Hashizume|2024|ACS Org. Inorg. Au|4|705|doi:10.1021/acsorginorgau.4c00071
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.cc2hycwq
title: CCDC 2322144: Experimental Crystal Structure Determination

description: Related Article: Yanyan Li, Zhicong Zhou, Zengshan Xing, Pui Kei Ko, Kam Sing Wong, Herman H. Y. Sung, Ian D. Williams, Jonathan E. Halpert|2024|Small Methods|8|2400003|doi:10.1002/smtd.202400003
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.cc2hyb5z
title: CCDC 2322091: Experimental Crystal Structure Determination

description: Related Article: Sailer S. Santos, Vania D. Schwade, Ernesto Schulz Lang, Chien Thang Pham, Maximilian Roca Jungfer, Ulrich Abram, Hung Huy Nguyen|2025|Eur.J.Inorg.Chem.|27|e202400344|doi:10.1002/ejic.202400344
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.cc2hycxr
title: CCDC 2322145: Experimental Crystal Structure Determination

description: Related Article: Yanyan Li, Zhicong Zhou, Zengshan Xing, Pui Kei Ko, Kam Sing Wong, Herman H. Y. Sung, Ian D. Williams, Jonathan E. Halpert|2024|Small Methods|8|2400003|doi:10.1002/smtd.202400003
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.cc2hyb71
title: CCDC 2322093: Experimental Crystal Structure Determination

description: Related Article: Sailer S. Santos, Vania D. Schwade, Ernesto Schulz Lang, Chien Thang Pham, Maximilian Roca Jungfer, Ulrich Abram, Hung Huy Nguyen|2025|Eur.J.Inorg.Chem.|27|e202400344|doi:10.1002/ejic.202400344
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.cc2hyb82
title: CCDC 2322094: Experimental Crystal Structure Determination

description: Related Article: Sailer S. Santos, Vania D. Schwade, Ernesto Schulz Lang, Chien Thang Pham, Maximilian Roca Jungfer, Ulrich Abram, Hung Huy Nguyen|2025|Eur.J.Inorg.Chem.|27|e202400344|doi:10.1002/ejic.202400344
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.cc2hyb93
title: CCDC 2322095: Experimental Crystal Structure Determination

description: Related Article: Sailer S. Santos, Vania D. Schwade, Ernesto Schulz Lang, Chien Thang Pham, Maximilian Roca Jungfer, Ulrich Abram, Hung Huy Nguyen|2025|Eur.J.Inorg.Chem.|27|e202400344|doi:10.1002/ejic.202400344
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.cc2hybb4
title: CCDC 2322096: Experimental Crystal Structure Determination

description: Related Article: Sailer S. Santos, Vania D. Schwade, Ernesto Schulz Lang, Chien Thang Pham, Maximilian Roca Jungfer, Ulrich Abram, Hung Huy Nguyen|2025|Eur.J.Inorg.Chem.|27|e202400344|doi:10.1002/ejic.202400344
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.cc2c5glm
title: CCDC 2180000: Experimental Crystal Structure Determination

description: Related Article: Emine Öztürk, Elif Subaşı, Gizem Kurşunluoğlu, Betül Şen Yüksel, Hülya Ayar Kayalı|2025|J.Biol.Inorg.Chem.(JBIC)|30|71|doi:10.1007/s00775-024-02090-w
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.cc2g6t5p
title: CCDC 2270662: Experimental Crystal Structure Determination

description: Related Article: Yi Zhang, Miaomiao Luo, Xiangling Shi, Aimin Li, Wei Zhou, Yuyao Yin, Hui Wang, Wing-Leung Wong, Xinxin Feng, Qing He|2024|Sci. Adv.|10||doi:10.1126/sciadv.adp4872
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.cc2hybf7
title: CCDC 2322099: Experimental Crystal Structure Determination

description: Related Article: Hua-Bin Wang,  Lian-Hua Xu,  Ju-Mei Shi,  Wei-Zhong Li|2024|Z.Kristallogr.-New Cryst.Struct.|239|239|doi:10.1515/ncrs-2023-0505
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.cc2hybg8
title: CCDC 2322100: Experimental Crystal Structure Determination

description: Related Article: Ke-Dong Xu, Xing-Yu Gong, Meng Li, Lin Yi, Hai-Tao Qin, Feng Liu|2024|Org.Lett.|26|8999|doi:10.1021/acs.orglett.4c03094
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.cc2hybld
title: CCDC 2322104: Experimental Crystal Structure Determination

description: Related Article: Syed Raza Shah, Majid Khan, Sobia Ahsan Halim, Wajid Ali, Amir Karim, Ajmal Khan, Zarbad Shah, Ahmed Al-Harrasi, Muhammad Usman Anwar|2024|Appl.Organomet.Chem.|38|e7466|doi:10.1002/aoc.7466
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.cc2hybmf
title: CCDC 2322105: Experimental Crystal Structure Determination

description: Related Article: Syed Raza Shah, Majid Khan, Sobia Ahsan Halim, Wajid Ali, Amir Karim, Ajmal Khan, Zarbad Shah, Ahmed Al-Harrasi, Muhammad Usman Anwar|2024|Appl.Organomet.Chem.|38|e7466|doi:10.1002/aoc.7466
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.cc2hybng
title: CCDC 2322106: Experimental Crystal Structure Determination

description: Related Article: Syed Raza Shah, Majid Khan, Sobia Ahsan Halim, Wajid Ali, Amir Karim, Ajmal Khan, Zarbad Shah, Ahmed Al-Harrasi, Muhammad Usman Anwar|2024|Appl.Organomet.Chem.|38|e7466|doi:10.1002/aoc.7466
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.cc2hybph
title: CCDC 2322107: Experimental Crystal Structure Determination

description: Related Article: Syed Raza Shah, Majid Khan, Sobia Ahsan Halim, Wajid Ali, Amir Karim, Ajmal Khan, Zarbad Shah, Ahmed Al-Harrasi, Muhammad Usman Anwar|2024|Appl.Organomet.Chem.|38|e7466|doi:10.1002/aoc.7466
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.