cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc20x7ls
title: CCDC 1874185: Experimental Crystal Structure Determination

description: Related Article: Gulminat А. Amangasieva, Elena K. Avakyan, Oleg P. Demidov, Anastasia A. Borovleva, Diana Yu. Pobedinskaya, Ivan V. Borovlev|2019|Chemistry of Heterocyclic Compounds|55|623|doi:10.1007/s10593-019-02508-3
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.cc20x7pw
title: CCDC 1874188: Experimental Crystal Structure Determination

description: Related Article: Lei Mei, Fei-ze Li, Jian-hui Lan, Cong-zhi Wang, Chao Xu, Hao Deng, Qun-yan Wu, Kong-qiu Hu, Lin Wang, Zhi-fang Chai, Jing Chen, John K. Gibson, Wei-qun Sh|2019|Nat.Commun.|10||doi:10.1038/s41467-019-09504-3
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.cc20x7qx
title: CCDC 1874189: Experimental Crystal Structure Determination

description: Related Article: Lei Mei, Fei-ze Li, Jian-hui Lan, Cong-zhi Wang, Chao Xu, Hao Deng, Qun-yan Wu, Kong-qiu Hu, Lin Wang, Zhi-fang Chai, Jing Chen, John K. Gibson, Wei-qun Sh|2019|Nat.Commun.|10||doi:10.1038/s41467-019-09504-3
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.cc20x7ry
title: CCDC 1874190: Experimental Crystal Structure Determination

description: Related Article: Lei Mei, Fei-ze Li, Jian-hui Lan, Cong-zhi Wang, Chao Xu, Hao Deng, Qun-yan Wu, Kong-qiu Hu, Lin Wang, Zhi-fang Chai, Jing Chen, John K. Gibson, Wei-qun Sh|2019|Nat.Commun.|10||doi:10.1038/s41467-019-09504-3
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.cc20x84c
title: CCDC 1874202: Experimental Crystal Structure Determination

description: Related Article: Aleksandra M. Dąbrowska,  Anna Barabaś,  Artur Sikorski,  Michał Wera,  Jakub Brzeski,  Marta Domżalska,  Agnieszka Chylewska|2021|J.Coord.Chem.|74|1|doi:10.1080/00958972.2021.1871899
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.cc20x8lt
title: CCDC 1874216: Experimental Crystal Structure Determination

description: Related Article: Oleksandr Vyhivskyi, Egor A. Dlin, Alexander V. Finko, Saiyyna P. Stepanova, Yan A. Ivanenkov, Dmitry A. Skvortsov, Andrei V. Mironov, Nikolay V. Zyk, Alexander G. Majouga, Elena K. Beloglazkina|2019|ACS Comb. Sci.|21|456|doi:10.1021/acscombsci.9b00021
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.cc20x8mv
title: CCDC 1874217: Experimental Crystal Structure Determination

description: Related Article: Oleksandr Vyhivskyi, Egor A. Dlin, Alexander V. Finko, Saiyyna P. Stepanova, Yan A. Ivanenkov, Dmitry A. Skvortsov, Andrei V. Mironov, Nikolay V. Zyk, Alexander G. Majouga, Elena K. Beloglazkina|2019|ACS Comb. Sci.|21|456|doi:10.1021/acscombsci.9b00021
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.cc20x8x4
title: CCDC 1874226: Experimental Crystal Structure Determination

description: Related Article: S. Masoud Nabavizadeh,  Fatemeh Niroomand Hosseini,  Fatemeh Niknam,  Peyman Hamidizadeh,  S. Jafar Hoseini,  Peter C. Ford,  Mahdi M. Abu-Omar|2019|Inorg.Chem.|58|14608|doi:10.1021/acs.inorgchem.9b02274
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.ccs5tb2
title: CCDC 720574: Experimental Crystal Structure Determination

description: Related Article: Anastasiya I. Govdi, Sergey F. Vasilevsky, Svetlana F. Malysheva, Olga N. Kazheva, Oleg A. Dyachenko, Vladimir A. Kuimov|2018|CSD Communication|||
description: Related Article: Anastasiya I. Govdi,  Sergey F. Vasilevsky,  Svetlana F. Malysheva,  Olga N. Kazheva,  Oleg A. Dyachenko,  Vladimir A. Kuimov|2018|Heteroat.Chem.|29|e21443|doi:10.1002/hc.21443
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.cc20x95f
title: CCDC 1874234: Experimental Crystal Structure Determination

description: Related Article: Helge Reinsch, Renjith S. Pillai, Renée Siegel, Jürgen Senker, Alexandra Lieb, Guillaume Maurin, Norbert Stock|2016|Dalton Trans.|45|4179|doi:10.1039/C5DT03510D
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.cc1pr83t
title: CCDC 1571486: Experimental Crystal Structure Determination

description: Related Article: Xihong Liu, Pengxin Wang, Lutao Bai, Dan Li, Linqing Wang, Dongxu Yang, Rui Wang|2018|ACS Catalysis|8|10888|doi:10.1021/acscatal.8b03905
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.cc20x97h
title: CCDC 1874236: Experimental Crystal Structure Determination

description: Related Article: Konstantin S. Levchenko, Konstantin A. Chudov, Evgeni V. Zinoviev, Konstantin A. Lyssenko, Artem N. Fakhrutdinov, Dmitri U. Demin, Nikolay O. Poroshin, Anna A. Zhukova, Pavel S. Shmelin, Evgeni P. Grebennikov|2019|Mendeleev Commun.|29|301|doi:10.1016/j.mencom.2019.05.020
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.cc1z5fg1
title: CCDC 1822473: Experimental Crystal Structure Determination

description: Related Article: Otohiro Gotsu, Tomomi Shiota, Hiroki Fukumoto, Tomoko Kawasaki-Takasuka, Takashi Yamazaki, Tomoko Yajima, Tomohiro Agou, Toshio Kubota|2018|Molecules|23|3337|doi:10.3390/molecules23123337
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.cc20x9cm
title: CCDC 1874240: Experimental Crystal Structure Determination

description: Related Article: A.A.Skatova, N.L.Bazyakina, I.L.Fedushkin, A.V.Piskunov, N.O.Druzhkov, A.V.Cherkasov|2019|Izv.Akad.Nauk SSSR,Ser.Khim.|68|275|doi:10.1007/s11172-019-2383-9
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.cc20x9dn
title: CCDC 1874241: Experimental Crystal Structure Determination

description: Related Article: A.A.Skatova, N.L.Bazyakina, I.L.Fedushkin, A.V.Piskunov, N.O.Druzhkov, A.V.Cherkasov|2019|Izv.Akad.Nauk SSSR,Ser.Khim.|68|275|doi:10.1007/s11172-019-2383-9
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.cc20x9fp
title: CCDC 1874242: Experimental Crystal Structure Determination

description: Related Article: A.A.Skatova, N.L.Bazyakina, I.L.Fedushkin, A.V.Piskunov, N.O.Druzhkov, A.V.Cherkasov|2019|Izv.Akad.Nauk SSSR,Ser.Khim.|68|275|doi:10.1007/s11172-019-2383-9
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.cc20x9qz
title: CSD 1874251: Experimental Crystal Structure Determination

description: Related Article: Sheng‐Ping Guo,  Yang Chi,  Huai‐Guo Xue|2018|Angew.Chem.,Int.Ed.|57|11540|doi:10.1002/anie.201803482
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.cc20x9gq
title: CCDC 1874243: Experimental Crystal Structure Determination

description: Related Article: A.A.Skatova, N.L.Bazyakina, I.L.Fedushkin, A.V.Piskunov, N.O.Druzhkov, A.V.Cherkasov|2019|Izv.Akad.Nauk SSSR,Ser.Khim.|68|275|doi:10.1007/s11172-019-2383-9
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.cc20x9r0
title: CSD 1874252: Experimental Crystal Structure Determination

description: Related Article: Sebastian Stein, Rainer Pöttgen|2018|Z.Krist.Cryst.Mater.|233|607|doi:10.1515/zkri-2017-2124
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc20x9s1
title: CSD 1874253: Experimental Crystal Structure Determination

description: Related Article: Sebastian Stein, Rainer Pöttgen|2018|Z.Krist.Cryst.Mater.|233|607|doi:10.1515/zkri-2017-2124
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.cc20xm4q
title: CCDC 1874543: Experimental Crystal Structure Determination

description: Related Article: Tanja Gaich,  Heiko Rebmann,  Christa K. G. Gerlinger|2019|Chem.-Eur.J.|25|2704|doi:10.1002/chem.201805644
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.cc20x9v3
title: CCDC 1874255: Experimental Crystal Structure Determination

description: Related Article: Jan S. Wössner,  Birgit Esser|2020|J.Org.Chem.|85|5048|doi:10.1021/acs.joc.0c00567
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.cc20x9z7
title: CCDC 1874259: Experimental Crystal Structure Determination

description: Related Article: Füreya Elif Özbek, Mustafa Sertçelik, Mustafa Yüksek, Betül Küçüköz, Ayhan Elmali, Ertan Şahin|2019|J.Coord.Chem.|72|786|doi:10.1080/00958972.2019.1590560
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.cc20xb1b
title: CCDC 1874261: Experimental Crystal Structure Determination

description: Related Article: Anjula M. Kosswattaarachchi, Lauren E. VanGelder, Olaf Nachtigall, Joshua P. Hazelnis, William W. Brennessel, Ellen M. Matson, Timothy R. Cook|2019|J.Electrochem. Soc.|166|A464|doi:10.1149/2.1351902jes
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.cc20xb5g
title: CCDC 1874265: Experimental Crystal Structure Determination

description: Related Article: Chien Yeo, Edward Tiekink|2018|Molbank|2018|M1028|doi:10.3390/m1028
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.cc20xb6h
title: CCDC 1874266: Experimental Crystal Structure Determination

description: Related Article: Attrimuni P. Dhondge, Yi-Xiang Huang, Ta Lin, Yu-Hung Hsu, Shin-Lun Tseng, Yu-Chang Chang, Henry J. H. Chen, Ming-Yu Kuo|2019|J.Org.Chem.|84|14061|doi:10.1021/acs.joc.9b02207
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.cc20xb7j
title: CCDC 1874267: Experimental Crystal Structure Determination

description: Related Article: Attrimuni P. Dhondge, Yi-Xiang Huang, Ta Lin, Yu-Hung Hsu, Shin-Lun Tseng, Yu-Chang Chang, Henry J. H. Chen, Ming-Yu Kuo|2019|J.Org.Chem.|84|14061|doi:10.1021/acs.joc.9b02207
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.cc20xbfq
title: CCDC 1874273: Experimental Crystal Structure Determination

description: Related Article: Chao Wang,  Qingsong Yan,  Yifei Wang,  Shanshan Huang,  Jing Ning,  Lei Feng,  Chengpeng Sun,  Baojing Zhang,  Dawei Li,  and Xiaochi Ma|2019|J.Org.Chem.|84|1624|doi:10.1021/acs.joc.8b02800
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.cc20xbgr
title: CCDC 1874274: Experimental Crystal Structure Determination

description: Related Article: Chao Wang,  Qingsong Yan,  Yifei Wang,  Shanshan Huang,  Jing Ning,  Lei Feng,  Chengpeng Sun,  Baojing Zhang,  Dawei Li,  and Xiaochi Ma|2019|J.Org.Chem.|84|1624|doi:10.1021/acs.joc.8b02800
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.cc20xbjt
title: CCDC 1874276: Experimental Crystal Structure Determination

description: Related Article: Tran Hung, Tuan Dang, Peter Langer, Nguyen Quan, Hoang Van Dong, Trinh Nguyen, Hoang Anh, Trieu Hung, Nguyen Van Tuyen, Ngo Thua|2019|Synlett|30|303|doi:10.1055/s-0037-1611957
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.cc20xbw5
title: CSD 1874287: Experimental Crystal Structure Determination

description: Related Article: Volodymyr Gvozdetskyi,  Michael P. Hanrahan,  Raquel A. Ribeiro,  Tae‐Hoon Kim,  Lin Zhou,  Aaron J. Rossini,  Paul C. Canfield,  Julia V. Zaikina|2019|Chem.-Eur.J.|25|4123|doi:10.1002/chem.201805398
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.cc20xbx6
title: CSD 1874288: Experimental Crystal Structure Determination

description: Related Article: Volodymyr Gvozdetskyi,  Michael P. Hanrahan,  Raquel A. Ribeiro,  Tae‐Hoon Kim,  Lin Zhou,  Aaron J. Rossini,  Paul C. Canfield,  Julia V. Zaikina|2019|Chem.-Eur.J.|25|4123|doi:10.1002/chem.201805398
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.cc20xc9m
title: CCDC 1874300: Experimental Crystal Structure Determination

description: Related Article: Barbara Seroka, Zenon Łotowski, Agnieszka Wojtkielewicz, Przemysław Bazydło, Ewelina Dudź, Agnieszka Hryniewicka, Jacek W. Morzycki|2019|Steroids|147|19|doi:10.1016/j.steroids.2019.02.001
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.cc20xmcy
title: CCDC 1874550: Experimental Crystal Structure Determination

description: Related Article: Mayank G. Sharma,  Ruturajsinh M. Vala,  Divyang M. Patel,  Irene Lagunes,  Miguel X. Fernandes,  José M. Padrón,  Venkatachalam Ramkumar,  Ramesh L. Gardas,  Hitendra M. Patel|2018|Chem. Sel.|3|12163|doi:10.1002/slct.201802537
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.cc20xcbn
title: CCDC 1874301: Experimental Crystal Structure Determination

description: Related Article: Ting-Wei Wang,  Xing-Han Chen,  Hong-Jin Chen,  Jun-Yan Shao,  Heng Shi,  Jie-Ni Xing,  Guang-Yu Lv,  Rui Zhang,  Jian Liu|2019|Wuji Huaxue Xuebao|35|1183|doi:10.11862/CJIC.2019.136
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.