cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1zvs9x
title: CCDC 1842990: Experimental Crystal Structure Determination

description: Related Article: Masahiro Mikuriya, Yoshiki Koyama, Daisuke Yoshioka, Ryoji Mitsuhashi|2020|X-ray.Str.Anal.Online.|36|7|doi:10.2116/xraystruct.36.7
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.cc1zx568
title: CCDC 1844320: Experimental Crystal Structure Determination

description: Related Article: Ying Zhang,  Jing-Jing Zhang,  Ai-Quan Jia,  Zhi-Feng Xin,  Qian-Feng Zhang|2018|J.Cluster Sci.|29|1345|doi:10.1007/s10876-018-1442-y
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.cc1prqms
title: CCDC 1571936: Experimental Crystal Structure Determination

description: Related Article: Jayanta Das, Milan Ghosh, Biplab Ghosh, Prasenjit Mandal, Sangita Maji, Debasis Das|2023|Scientific Reports|13|18039|doi:10.1038/s41598-023-43154-2
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.cc1zx5pr
title: CCDC 1844335: Experimental Crystal Structure Determination

description: Related Article: Aleksandra Redzicka, Łukasz Szczukowski, Andrzej Kochel|2018|X-ray.Str.Anal.Online.|34|55|doi:10.2116/xraystruct.34.55
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.cc1zx8jp
title: CCDC 1844423: Experimental Crystal Structure Determination

description: Related Article: Zhi‐Ping Yan,  Xu‐Feng Luo,  Wei‐Qiang Liu,  Zheng‐Guang Wu,  Xiao Liang,  Kang Liao,  Yi Wang,  You‐Xuan Zheng,  Liang Zhou,  Jing‐Lin Zuo,  Yi Pan,  Hongjie Zhang|2019|Chem.-Eur.J.|25|5672 |doi:10.1002/chem.201900955
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.cc1zx8kq
title: CCDC 1844424: Experimental Crystal Structure Determination

description: Related Article: Zhi‐Ping Yan,  Xu‐Feng Luo,  Wei‐Qiang Liu,  Zheng‐Guang Wu,  Xiao Liang,  Kang Liao,  Yi Wang,  You‐Xuan Zheng,  Liang Zhou,  Jing‐Lin Zuo,  Yi Pan,  Hongjie Zhang|2019|Chem.-Eur.J.|25|5672 |doi:10.1002/chem.201900955
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.cc1zgbyq
title: CCDC 1831044: Experimental Crystal Structure Determination

description: Related Article: Zi-Mei Ding, Wen-Li Cao, Xiao-Jing Hang, Xiao Ma, Hui Zheng, Kang-Zhen Xu, Jie Huang|2018|J.Coord.Chem.|71|3554|doi:10.1080/00958972.2018.1529308
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.cc1zx8nt
title: CCDC 1844427: Experimental Crystal Structure Determination

description: Related Article: Zhi‐Ping Yan,  Xu‐Feng Luo,  Wei‐Qiang Liu,  Zheng‐Guang Wu,  Xiao Liang,  Kang Liao,  Yi Wang,  You‐Xuan Zheng,  Liang Zhou,  Jing‐Lin Zuo,  Yi Pan,  Hongjie Zhang|2019|Chem.-Eur.J.|25|5672 |doi:10.1002/chem.201900955
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.cc1zx5sv
title: CCDC 1844338: Experimental Crystal Structure Determination

description: Related Article: Hitesh B. Jalani,  Jyotirling R. Mali,  Hyejun Park,  Jae Kyun Lee,  Kiho Lee,  Kyeong Lee,  Yongseok Choi|2018|Adv.Synth.Catal.|360|4073|doi:10.1002/adsc.201800899
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.cc1zx5tw
title: CCDC 1844339: Experimental Crystal Structure Determination

description: Related Article: Mengzhu Wang, Lebin Qian, Yang Guo, Huayue Wu, Miaochang Liu, Wenxia Gao, Guoxing Li, Jinchang Ding, Xiaobo Huang|2019|Dyes Pigm.|160|378|doi:10.1016/j.dyepig.2018.08.018
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.cc1zx5vx
title: CCDC 1844340: Experimental Crystal Structure Determination

description: Related Article: Mengzhu Wang, Lebin Qian, Yang Guo, Huayue Wu, Miaochang Liu, Wenxia Gao, Guoxing Li, Jinchang Ding, Xiaobo Huang|2019|Dyes Pigm.|160|378|doi:10.1016/j.dyepig.2018.08.018
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.cc1zqvzj
title: CCDC 1839229: Experimental Crystal Structure Determination

description: Related Article: Juan Sun, Meng Yang, Lu Xi, Yue Ma, Licun Li|2018|Dalton Trans.|47|8142|doi:10.1039/C8DT01651H
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.cc1zx614
title: CCDC 1844346: Experimental Crystal Structure Determination

description: Related Article: Zhe Sun, Koki Ikemoto, Toshiya M. Fukunaga, Takashi Koretsune, Ryotaro Arita, Sota Sato, Hiroyuki Isobe|2019|Science|363|151|doi:10.1126/science.aau5441
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.cc1zqvyh
title: CCDC 1839228: Experimental Crystal Structure Determination

description: Related Article: Juan Sun, Meng Yang, Lu Xi, Yue Ma, Licun Li|2018|Dalton Trans.|47|8142|doi:10.1039/C8DT01651H
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.cc1zx6dh
title: CCDC 1844357: Experimental Crystal Structure Determination

description: Related Article: Hongxin Liu, Haibo Tan, Kai Chen, Yuchan Chen, Saini Li, Haohua Li, Weimin Zhang|2018|Fitoterapia|129|173|doi:10.1016/j.fitote.2018.07.004
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.cc1zx6fj
title: CCDC 1844358: Experimental Crystal Structure Determination

description: Related Article: Shuai Tian|2018|CSD Communication|||
description: Related Article: Shuai Tian,  Huili Ma,  Xuan Wang,  Anqi Lv,  Huifang Shi,  Yun Geng,  Jie Li,  Fushun Liang,  Zhong-Min Su,  Zhongfu An,  Wei Huang|2019|Angew.Chem.,Int.Ed.|58|6645|doi:10.1002/anie.201901546
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.cc1zx6gk
title: CCDC 1844359: Experimental Crystal Structure Determination

description: Related Article: Shuai Tian|2018|CSD Communication|||
description: Related Article: Shuai Tian,  Huili Ma,  Xuan Wang,  Anqi Lv,  Huifang Shi,  Yun Geng,  Jie Li,  Fushun Liang,  Zhong-Min Su,  Zhongfu An,  Wei Huang|2019|Angew.Chem.,Int.Ed.|58|6645|doi:10.1002/anie.201901546
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.cc1zx6hl
title: CCDC 1844360: Experimental Crystal Structure Determination

description: Related Article: Shuai Tian|2018|CSD Communication|||
description: Related Article: Shuai Tian,  Huili Ma,  Xuan Wang,  Anqi Lv,  Huifang Shi,  Yun Geng,  Jie Li,  Fushun Liang,  Zhong-Min Su,  Zhongfu An,  Wei Huang|2019|Angew.Chem.,Int.Ed.|58|6645|doi:10.1002/anie.201901546
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.cc1zx6jm
title: CCDC 1844361: Experimental Crystal Structure Determination

description: Related Article: Shuai Tian|2018|CSD Communication|||
description: Related Article: Shuai Tian,  Huili Ma,  Xuan Wang,  Anqi Lv,  Huifang Shi,  Yun Geng,  Jie Li,  Fushun Liang,  Zhong-Min Su,  Zhongfu An,  Wei Huang|2019|Angew.Chem.,Int.Ed.|58|6645|doi:10.1002/anie.201901546
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.cc1zx6kn
title: CCDC 1844362: Experimental Crystal Structure Determination

description: Related Article: Shuai Tian|2018|CSD Communication|||
description: Related Article: Shuai Tian,  Huili Ma,  Xuan Wang,  Anqi Lv,  Huifang Shi,  Yun Geng,  Jie Li,  Fushun Liang,  Zhong-Min Su,  Zhongfu An,  Wei Huang|2019|Angew.Chem.,Int.Ed.|58|6645|doi:10.1002/anie.201901546
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.cc1zx76b
title: CCDC 1844382: Experimental Crystal Structure Determination

description: Related Article: Ming‐Chang Zhu,  Ning Wang,  Bo Meng,  Jun‐qi Su,  Ting‐ting Peng,  Zhen‐zhen Qi, Bing Jia,  Yun‐hui Feng,  En‐Jun Gao|2018|Appl.Organomet.Chem.|32|e4571|doi:10.1002/aoc.4571
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.cc1zx77c
title: CCDC 1844383: Experimental Crystal Structure Determination

description: Related Article: Ming‐Chang Zhu,  Ning Wang,  Bo Meng,  Jun‐qi Su,  Ting‐ting Peng,  Zhen‐zhen Qi, Bing Jia,  Yun‐hui Feng,  En‐Jun Gao|2018|Appl.Organomet.Chem.|32|e4571|doi:10.1002/aoc.4571
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.cc1z119c
title: CCDC 1818252: Experimental Crystal Structure Determination

description: Related Article: Junjun Su, Weiping Chen, Fan Wu, Xueyue Bai, WenWen Du, Liping Fang, Yonggang Wu, Xin Wen, Haijun Wang, Xinwu Ba|2019|Dyes Pigm.|162|808|doi:10.1016/j.dyepig.2018.11.013
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.cc1zx7fk
title: CCDC 1844389: Experimental Crystal Structure Determination

description: Related Article: Peng Dai, Xiang Yu, Peng Teng, Wei-Hua Zhang, Chao Deng|2018|CSD Communication|||
description: Related Article: Peng Dai, Xiang Yu, Peng Teng, Wei-Hua Zhang, Chao Deng|2018|Org.Lett.|20|6901|doi:10.1021/acs.orglett.8b02965
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.cc1zx7ty
title: CCDC 1844401: Experimental Crystal Structure Determination

description: Related Article: Khokan Choudhuri,  Saikat Maiti,  Prasenjit Mal|2019|Adv.Synth.Catal.|361|1092|doi:10.1002/adsc.201801510
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.cc1zx7vz
title: CCDC 1844402: Experimental Crystal Structure Determination

description: Related Article: Boris Minkovich, Ilya Ruderfer, Alexander Kaushansky, Dmitry Bravo‐Zhivotovskii, Yitzhak Apeloig|2018|Angew.Chem.,Int.Ed.|57|13261|doi:10.1002/anie.201807027
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.cc1zx7w0
title: CCDC 1844403: Experimental Crystal Structure Determination

description: Related Article: Boris Minkovich, Ilya Ruderfer, Alexander Kaushansky, Dmitry Bravo‐Zhivotovskii, Yitzhak Apeloig|2018|Angew.Chem.,Int.Ed.|57|13261|doi:10.1002/anie.201807027
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.cc1zx89g
title: CCDC 1844416: Experimental Crystal Structure Determination

description: Related Article: Xue-Juan Wang,  Yan Su,  Rui Li,  and Peiming Gu|2018|J.Org.Chem.|83|5816|doi:10.1021/acs.joc.8b00475
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.cc1zx9hp
title: CCDC 1844453: Experimental Crystal Structure Determination

description: Related Article: Hongxin Chai, Liu-Pan Yang, Hua Ke, Xin-Yu Pang, Wei Jiang|2018|Chem.Commun.|54|7677|doi:10.1039/C8CC04195D
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.cc1zx9jq
title: CCDC 1844454: Experimental Crystal Structure Determination

description: Related Article: Hongxin Chai, Liu-Pan Yang, Hua Ke, Xin-Yu Pang, Wei Jiang|2018|Chem.Commun.|54|7677|doi:10.1039/C8CC04195D
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.cc1zx9t0
title: CCDC 1844463: Experimental Crystal Structure Determination

description: Related Article: Pradeep Singh Chouhan,  Deepti Singh,  Pooja Purohit,  Gaurav Sharma,  Ruchir Kant,  Sanjeev K. Shukla,  Prem M. S. Chauhan|2021|Chem. Sel.|6|1216|doi:10.1002/slct.202003936
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.cc1zxb6f
title: CCDC 1844475: Experimental Crystal Structure Determination

description: Related Article: Yuanbin Zhang,  Tao Wang,  Lingyao Wang,  Yuji Sun,  Furong Lin,  Jiyong Liu,  Simon Duttwyler|2018|Chem.-Eur.J.|24|15812|doi:10.1002/chem.201803455
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.cc1zxb7g
title: CCDC 1844476: Experimental Crystal Structure Determination

description: Related Article: Yuanbin Zhang,  Tao Wang,  Lingyao Wang,  Yuji Sun,  Furong Lin,  Jiyong Liu,  Simon Duttwyler|2018|Chem.-Eur.J.|24|15812|doi:10.1002/chem.201803455
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.cc1zxb8h
title: CCDC 1844477: Experimental Crystal Structure Determination

description: Related Article: Yuanbin Zhang,  Tao Wang,  Lingyao Wang,  Yuji Sun,  Furong Lin,  Jiyong Liu,  Simon Duttwyler|2018|Chem.-Eur.J.|24|15812|doi:10.1002/chem.201803455
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.cc1zxb9j
title: CCDC 1844478: Experimental Crystal Structure Determination

description: Related Article: Yuanbin Zhang,  Tao Wang,  Lingyao Wang,  Yuji Sun,  Furong Lin,  Jiyong Liu,  Simon Duttwyler|2018|Chem.-Eur.J.|24|15812|doi:10.1002/chem.201803455
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.cc1zxbbk
title: CCDC 1844479: Experimental Crystal Structure Determination

description: Related Article: Yuanbin Zhang,  Tao Wang,  Lingyao Wang,  Yuji Sun,  Furong Lin,  Jiyong Liu,  Simon Duttwyler|2018|Chem.-Eur.J.|24|15812|doi:10.1002/chem.201803455
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.