cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1n8277
title: CCDC 1527098: Experimental Crystal Structure Determination

description: Related Article: Tomohiro Seki,  Noriaki Tokodai,  Shun Omagari,  Takayuki Nakanishi,  Yasuchika Hasegawa,  Takeshi Iwasa,  Tetsuya Taketsugu,  Hajime Ito|2017|J.Am.Chem.Soc.|139|6514|doi:10.1021/jacs.7b00587
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.cc1n8288
title: CCDC 1527099: Experimental Crystal Structure Determination

description: Related Article: Tomohiro Seki,  Noriaki Tokodai,  Shun Omagari,  Takayuki Nakanishi,  Yasuchika Hasegawa,  Takeshi Iwasa,  Tetsuya Taketsugu,  Hajime Ito|2017|J.Am.Chem.Soc.|139|6514|doi:10.1021/jacs.7b00587
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.cc1pk4v7
title: CSD 1565619: Experimental Crystal Structure Determination

description: Related Article: Kerstin Mayer, Jasmin V. Dums, Wilhelm Klein, and Thomas F. Fassler|2017|Angew.Chem.,Int.Ed.|56|15159|doi:10.1002/anie.201709700
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.cc1pkrbb
title: CCDC 1566192: Experimental Crystal Structure Determination

description: Related Article: Dachao Hong,  Yuto Tsukakoshi,  Hiroaki Kotani,  Tomoya Ishizuka,  Takahiko Kojima|2017|J.Am.Chem.Soc.|139|6538|doi:10.1021/jacs.7b01956
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.cc1pk4w8
title: CCDC 1565620: Experimental Crystal Structure Determination

description: Related Article: Kerstin Mayer, Jasmin V. Dums, Wilhelm Klein, and Thomas F. Fassler|2017|Angew.Chem.,Int.Ed.|56|15159|doi:10.1002/anie.201709700
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.cc1pkrcc
title: CCDC 1566193: Experimental Crystal Structure Determination

description: Related Article: Zhaofeng Wang, Ana G. Herraiz and Ana M. del Hoyo, Marcos G. Suero|2018|Nature (London)|554|86|doi:10.1038/nature25185
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.cc1pk4yb
title: CCDC 1565622: Experimental Crystal Structure Determination

description: Related Article: Kerstin Mayer, Jasmin V. Dums, Wilhelm Klein, and Thomas F. Fassler|2017|Angew.Chem.,Int.Ed.|56|15159|doi:10.1002/anie.201709700
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.cc1pkrdd
title: CCDC 1566194: Experimental Crystal Structure Determination

description: Related Article: Zhaofeng Wang, Ana G. Herraiz and Ana M. del Hoyo, Marcos G. Suero|2018|Nature (London)|554|86|doi:10.1038/nature25185
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.cc1pkrff
title: CCDC 1566195: Experimental Crystal Structure Determination

description: Related Article: H. El Hamdani, M. El Amane, C. Duhayon|2017|Acta Crystallogr.,Sect.E:Cryst.Commun.|73|1302|doi:10.1107/S2056989017011379
description: Related Article: H. EL Hamdani, M. EL Amane, C. Duhayon|2019|J.Mol.Struct.|1190|125|doi:10.1016/j.molstruc.2019.04.063
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.cc1pkrgg
title: CCDC 1566196: Experimental Crystal Structure Determination

description: Related Article: Oleg V. Kulikov, Dumindika A. Siriwardane, Januka Budhathoki-Uprety, Gregory T. McCandless, Samsuddin F. Mahmood, Bruce M. Novak|2018|Polym.Chem.|9|2759|doi:10.1039/C8PY00282G
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.cc1pkrhh
title: CCDC 1566197: Experimental Crystal Structure Determination

description: Related Article: Sunshine D. Kurbah, Arvind Kumar, Ibanphylla Syiemlieh, M. Asthana, Ram A. Lal|2017|Inorg.Chem.Commun.|86|39|doi:10.1016/j.inoche.2017.09.018
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.cc1pkrjj
title: CCDC 1566198: Experimental Crystal Structure Determination

description: Related Article: Liang Liu,  Miaomiao Zhu,  Hai-Tao Yu,  Wen-Xiong Zhang,  Zhenfeng Xi|2017|J.Am.Chem.Soc.|139|13688|doi:10.1021/jacs.7b08803
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.cc1pkrkk
title: CCDC 1566199: Experimental Crystal Structure Determination

description: Related Article: Liang Liu,  Miaomiao Zhu,  Hai-Tao Yu,  Wen-Xiong Zhang,  Zhenfeng Xi|2017|J.Am.Chem.Soc.|139|13688|doi:10.1021/jacs.7b08803
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.cc1pkrll
title: CCDC 1566200: Experimental Crystal Structure Determination

description: Related Article: Albano Galán, Eduardo C. Escudero-Adán, Pablo Ballester|2017|Chemical Science|8|7746|doi:10.1039/C7SC03731G
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.cc1pkrmm
title: CCDC 1566201: Experimental Crystal Structure Determination

description: Related Article: Liang Liu,  Miaomiao Zhu,  Hai-Tao Yu,  Wen-Xiong Zhang,  Zhenfeng Xi|2017|J.Am.Chem.Soc.|139|13688|doi:10.1021/jacs.7b08803
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.cc1pkrnn
title: CCDC 1566202: Experimental Crystal Structure Determination

description: Related Article: Mohammad Rasel Mian,  Hiroaki Iguchi,  Shinya Takaishi,  Hideaki Murasugi,  Tatsuya Miyamoto,  Hiroshi Okamoto,  Hisaaki Tanaka,  Shin-ichi Kuroda,  Brian K. Breedlove,  and Masahiro Yamashita|2017|J.Am.Chem.Soc.|139|6562|doi:10.1021/jacs.7b02558
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.cc1pkrpp
title: CCDC 1566203: Experimental Crystal Structure Determination

description: Related Article: Mohammad Rasel Mian,  Hiroaki Iguchi,  Shinya Takaishi,  Hideaki Murasugi,  Tatsuya Miyamoto,  Hiroshi Okamoto,  Hisaaki Tanaka,  Shin-ichi Kuroda,  Brian K. Breedlove,  and Masahiro Yamashita|2017|J.Am.Chem.Soc.|139|6562|doi:10.1021/jacs.7b02558
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.cc1pkrqq
title: CCDC 1566204: Experimental Crystal Structure Determination

description: Related Article: Mohammad Rasel Mian,  Hiroaki Iguchi,  Shinya Takaishi,  Hideaki Murasugi,  Tatsuya Miyamoto,  Hiroshi Okamoto,  Hisaaki Tanaka,  Shin-ichi Kuroda,  Brian K. Breedlove,  and Masahiro Yamashita|2017|J.Am.Chem.Soc.|139|6562|doi:10.1021/jacs.7b02558
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.cc1pkrrr
title: CCDC 1566205: Experimental Crystal Structure Determination

description: Related Article: Mohammad Rasel Mian,  Hiroaki Iguchi,  Shinya Takaishi,  Hideaki Murasugi,  Tatsuya Miyamoto,  Hiroshi Okamoto,  Hisaaki Tanaka,  Shin-ichi Kuroda,  Brian K. Breedlove,  and Masahiro Yamashita|2017|J.Am.Chem.Soc.|139|6562|doi:10.1021/jacs.7b02558
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.cc1pkrss
title: CCDC 1566206: Experimental Crystal Structure Determination

description: Related Article: Mohammad Rasel Mian,  Hiroaki Iguchi,  Shinya Takaishi,  Hideaki Murasugi,  Tatsuya Miyamoto,  Hiroshi Okamoto,  Hisaaki Tanaka,  Shin-ichi Kuroda,  Brian K. Breedlove,  and Masahiro Yamashita|2017|J.Am.Chem.Soc.|139|6562|doi:10.1021/jacs.7b02558
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.cc1pkrtt
title: CCDC 1566207: Experimental Crystal Structure Determination

description: Related Article: Mohammad Rasel Mian,  Hiroaki Iguchi,  Shinya Takaishi,  Hideaki Murasugi,  Tatsuya Miyamoto,  Hiroshi Okamoto,  Hisaaki Tanaka,  Shin-ichi Kuroda,  Brian K. Breedlove,  and Masahiro Yamashita|2017|J.Am.Chem.Soc.|139|6562|doi:10.1021/jacs.7b02558
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.cc1pkrvv
title: CCDC 1566208: Experimental Crystal Structure Determination

description: Related Article: Mohammad Rasel Mian,  Hiroaki Iguchi,  Shinya Takaishi,  Hideaki Murasugi,  Tatsuya Miyamoto,  Hiroshi Okamoto,  Hisaaki Tanaka,  Shin-ichi Kuroda,  Brian K. Breedlove,  and Masahiro Yamashita|2017|J.Am.Chem.Soc.|139|6562|doi:10.1021/jacs.7b02558
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.cc1pkrww
title: CCDC 1566209: Experimental Crystal Structure Determination

description: Related Article: Mohammad Rasel Mian,  Hiroaki Iguchi,  Shinya Takaishi,  Hideaki Murasugi,  Tatsuya Miyamoto,  Hiroshi Okamoto,  Hisaaki Tanaka,  Shin-ichi Kuroda,  Brian K. Breedlove,  and Masahiro Yamashita|2017|J.Am.Chem.Soc.|139|6562|doi:10.1021/jacs.7b02558
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.cc1pkrzz
title: CCDC 1566212: Experimental Crystal Structure Determination

description: Related Article: Shuai Wang,  Madison L. McCrea-Hendrick,  Cory M. Weinstein,  Christine A. Caputo,  Elke Hoppe,  James C. Fettinger,  Marilyn M. Olmstead,  and Philip P. Power|2017|J.Am.Chem.Soc.|139|6586|doi:10.1021/jacs.7b02269
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.cc1pks01
title: CCDC 1566213: Experimental Crystal Structure Determination

description: Related Article: Shuai Wang,  Madison L. McCrea-Hendrick,  Cory M. Weinstein,  Christine A. Caputo,  Elke Hoppe,  James C. Fettinger,  Marilyn M. Olmstead,  and Philip P. Power|2017|J.Am.Chem.Soc.|139|6586|doi:10.1021/jacs.7b02269
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.cc1pks12
title: CCDC 1566214: Experimental Crystal Structure Determination

description: Related Article: Shuai Wang,  Madison L. McCrea-Hendrick,  Cory M. Weinstein,  Christine A. Caputo,  Elke Hoppe,  James C. Fettinger,  Marilyn M. Olmstead,  and Philip P. Power|2017|J.Am.Chem.Soc.|139|6586|doi:10.1021/jacs.7b02269
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.cc1pks23
title: CCDC 1566215: Experimental Crystal Structure Determination

description: Related Article: Shuai Wang,  Madison L. McCrea-Hendrick,  Cory M. Weinstein,  Christine A. Caputo,  Elke Hoppe,  James C. Fettinger,  Marilyn M. Olmstead,  and Philip P. Power|2017|J.Am.Chem.Soc.|139|6586|doi:10.1021/jacs.7b02269
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.cc1pks34
title: CCDC 1566216: Experimental Crystal Structure Determination

description: Related Article: Shuai Wang,  Madison L. McCrea-Hendrick,  Cory M. Weinstein,  Christine A. Caputo,  Elke Hoppe,  James C. Fettinger,  Marilyn M. Olmstead,  and Philip P. Power|2017|J.Am.Chem.Soc.|139|6586|doi:10.1021/jacs.7b02269
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.cc1pks45
title: CCDC 1566217: Experimental Crystal Structure Determination

description: Related Article: Shuai Wang,  Madison L. McCrea-Hendrick,  Cory M. Weinstein,  Christine A. Caputo,  Elke Hoppe,  James C. Fettinger,  Marilyn M. Olmstead,  and Philip P. Power|2017|J.Am.Chem.Soc.|139|6586|doi:10.1021/jacs.7b02269
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.cc1pks56
title: CCDC 1566218: Experimental Crystal Structure Determination

description: Related Article: Shuai Wang,  Madison L. McCrea-Hendrick,  Cory M. Weinstein,  Christine A. Caputo,  Elke Hoppe,  James C. Fettinger,  Marilyn M. Olmstead,  and Philip P. Power|2017|J.Am.Chem.Soc.|139|6586|doi:10.1021/jacs.7b02269
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.cc1pks67
title: CCDC 1566219: Experimental Crystal Structure Determination

description: Related Article: Shuai Wang,  Madison L. McCrea-Hendrick,  Cory M. Weinstein,  Christine A. Caputo,  Elke Hoppe,  James C. Fettinger,  Marilyn M. Olmstead,  and Philip P. Power|2017|J.Am.Chem.Soc.|139|6586|doi:10.1021/jacs.7b02269
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.cc1pks78
title: CCDC 1566220: Experimental Crystal Structure Determination

description: Related Article: Shuai Wang,  Madison L. McCrea-Hendrick,  Cory M. Weinstein,  Christine A. Caputo,  Elke Hoppe,  James C. Fettinger,  Marilyn M. Olmstead,  and Philip P. Power|2017|J.Am.Chem.Soc.|139|6586|doi:10.1021/jacs.7b02269
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.cc1pkryy
title: CCDC 1566211: Experimental Crystal Structure Determination

description: Related Article: Liang Liu,  Miaomiao Zhu,  Hai-Tao Yu,  Wen-Xiong Zhang,  Zhenfeng Xi|2017|J.Am.Chem.Soc.|139|13688|doi:10.1021/jacs.7b08803
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.cc1pks89
title: CCDC 1566221: Experimental Crystal Structure Determination

description: Related Article: Liang Liu,  Miaomiao Zhu,  Hai-Tao Yu,  Wen-Xiong Zhang,  Zhenfeng Xi|2017|J.Am.Chem.Soc.|139|13688|doi:10.1021/jacs.7b08803
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.cc1pkscd
title: CCDC 1566224: Experimental Crystal Structure Determination

description: Related Article: Liang Liu,  Miaomiao Zhu,  Hai-Tao Yu,  Wen-Xiong Zhang,  Zhenfeng Xi|2017|J.Am.Chem.Soc.|139|13688|doi:10.1021/jacs.7b08803
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.