cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1mmzdm
title: CCDC 1508751: Experimental Crystal Structure Determination

description: Related Article: Susana Izquierdo,  Stéphanie Essafi,  Iker del Rosal,  Pietro Vidossich,  Roser Pleixats,  Adelina Vallribera,  Gregori Ujaque,  Agustí Lledós,  and Alexandr Shafir|2016|J.Am.Chem.Soc.|138|12747|doi:10.1021/jacs.6b07999
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.cc1mmzfn
title: CCDC 1508752: Experimental Crystal Structure Determination

description: Related Article: Susana Izquierdo,  Stéphanie Essafi,  Iker del Rosal,  Pietro Vidossich,  Roser Pleixats,  Adelina Vallribera,  Gregori Ujaque,  Agustí Lledós,  and Alexandr Shafir|2016|J.Am.Chem.Soc.|138|12747|doi:10.1021/jacs.6b07999
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.cc1ltj86
title: CCDC 1484288: Experimental Crystal Structure Determination

description: Related Article: Xiao-Ye Wang,  Xin-Chang Wang,  Akimitsu Narita,  Manfred Wagner,  Xiao-Yu Cao,  Xinliang Feng,  and Klaus Müllen|2016|J.Am.Chem.Soc.|138|12783|doi:10.1021/jacs.6b08664
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.cc1mmzgp
title: CCDC 1508753: Experimental Crystal Structure Determination

description: Related Article: Juanzhu Yan,  Haifeng Su,  Huayan Yang,  Chengyi Hu,  Sami Malola,  Shuichao Lin,  Boon K. Teo,  Hannu Häkkinen,  and Nanfeng Zheng|2016|J.Am.Chem.Soc.|138|12751|doi:10.1021/jacs.6b08100
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.cc1ltj97
title: CCDC 1484289: Experimental Crystal Structure Determination

description: Related Article: Xiao-Ye Wang,  Xin-Chang Wang,  Akimitsu Narita,  Manfred Wagner,  Xiao-Yu Cao,  Xinliang Feng,  and Klaus Müllen|2016|J.Am.Chem.Soc.|138|12783|doi:10.1021/jacs.6b08664
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.cc1mntfj
title: CCDC 1509558: Experimental Crystal Structure Determination

description: Related Article: Sumit Sahu,  Bo Zhang,  Christopher J. Pollock,  Maximilian Dürr,  Casey G. Davies,  Alex M. Confer,  Ivana Ivanović-Burmazović,  Maxime A. Siegler,  Guy N. L. Jameson,  Carsten Krebs,  and David P. Goldberg|2016|J.Am.Chem.Soc.|138|12791|doi:10.1021/jacs.6b03346
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.cc1mntgk
title: CCDC 1509559: Experimental Crystal Structure Determination

description: Related Article: Sumit Sahu,  Bo Zhang,  Christopher J. Pollock,  Maximilian Dürr,  Casey G. Davies,  Alex M. Confer,  Ivana Ivanović-Burmazović,  Maxime A. Siegler,  Guy N. L. Jameson,  Carsten Krebs,  and David P. Goldberg|2016|J.Am.Chem.Soc.|138|12791|doi:10.1021/jacs.6b03346
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.cc12tv1s
title: CCDC 1007935: Experimental Crystal Structure Determination

description: Related Article: Sumit Sahu,  Bo Zhang,  Christopher J. Pollock,  Maximilian Dürr,  Casey G. Davies,  Alex M. Confer,  Ivana Ivanović-Burmazović,  Maxime A. Siegler,  Guy N. L. Jameson,  Carsten Krebs,  and David P. Goldberg|2016|J.Am.Chem.Soc.|138|12791|doi:10.1021/jacs.6b03346
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.cc1mnthl
title: CCDC 1509560: Experimental Crystal Structure Determination

description: Related Article: Sumit Sahu,  Bo Zhang,  Christopher J. Pollock,  Maximilian Dürr,  Casey G. Davies,  Alex M. Confer,  Ivana Ivanović-Burmazović,  Maxime A. Siegler,  Guy N. L. Jameson,  Carsten Krebs,  and David P. Goldberg|2016|J.Am.Chem.Soc.|138|12791|doi:10.1021/jacs.6b03346
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.cc1mhmnd
title: CCDC 1504574: Experimental Crystal Structure Determination

description: Related Article: Jie Wu,  Yangyang Cheng,  Jingbo Lan,  Di Wu,  Shengyou Qian,  Lipeng Yan,  Zhen He,  Xiaoyu Li,  Kai Wang,  Bo Zou,  and Jingsong You|2016|J.Am.Chem.Soc.|138|12803|doi:10.1021/jacs.6b03890
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.cc12wm5r
title: CCDC 1009644: Experimental Crystal Structure Determination

description: Related Article: Jie Wu,  Yangyang Cheng,  Jingbo Lan,  Di Wu,  Shengyou Qian,  Lipeng Yan,  Zhen He,  Xiaoyu Li,  Kai Wang,  Bo Zou,  and Jingsong You|2016|J.Am.Chem.Soc.|138|12803|doi:10.1021/jacs.6b03890
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.cc1m4gt1
title: CCDC 1493853: Experimental Crystal Structure Determination

description: Related Article: Jie Wu,  Yangyang Cheng,  Jingbo Lan,  Di Wu,  Shengyou Qian,  Lipeng Yan,  Zhen He,  Xiaoyu Li,  Kai Wang,  Bo Zou,  and Jingsong You|2016|J.Am.Chem.Soc.|138|12803|doi:10.1021/jacs.6b03890
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.cc12whm2
title: CCDC 1009534: Experimental Crystal Structure Determination

description: Related Article: Jie Wu,  Yangyang Cheng,  Jingbo Lan,  Di Wu,  Shengyou Qian,  Lipeng Yan,  Zhen He,  Xiaoyu Li,  Kai Wang,  Bo Zou,  and Jingsong You|2016|J.Am.Chem.Soc.|138|12803|doi:10.1021/jacs.6b03890
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.cc12whwb
title: CCDC 1009542: Experimental Crystal Structure Determination

description: Related Article: Jie Wu,  Yangyang Cheng,  Jingbo Lan,  Di Wu,  Shengyou Qian,  Lipeng Yan,  Zhen He,  Xiaoyu Li,  Kai Wang,  Bo Zou,  and Jingsong You|2016|J.Am.Chem.Soc.|138|12803|doi:10.1021/jacs.6b03890
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.cc12wm6s
title: CCDC 1009645: Experimental Crystal Structure Determination

description: Related Article: Jie Wu,  Yangyang Cheng,  Jingbo Lan,  Di Wu,  Shengyou Qian,  Lipeng Yan,  Zhen He,  Xiaoyu Li,  Kai Wang,  Bo Zou,  and Jingsong You|2016|J.Am.Chem.Soc.|138|12803|doi:10.1021/jacs.6b03890
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.cc12wml5
title: CCDC 1009657: Experimental Crystal Structure Determination

description: Related Article: Jie Wu,  Yangyang Cheng,  Jingbo Lan,  Di Wu,  Shengyou Qian,  Lipeng Yan,  Zhen He,  Xiaoyu Li,  Kai Wang,  Bo Zou,  and Jingsong You|2016|J.Am.Chem.Soc.|138|12803|doi:10.1021/jacs.6b03890
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.cc12whhy
title: CCDC 1009530: Experimental Crystal Structure Determination

description: Related Article: Jie Wu,  Yangyang Cheng,  Jingbo Lan,  Di Wu,  Shengyou Qian,  Lipeng Yan,  Zhen He,  Xiaoyu Li,  Kai Wang,  Bo Zou,  and Jingsong You|2016|J.Am.Chem.Soc.|138|12803|doi:10.1021/jacs.6b03890
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.cc13r2qn
title: CCDC 1035081: Experimental Crystal Structure Determination

description: Related Article: Jie Wu,  Yangyang Cheng,  Jingbo Lan,  Di Wu,  Shengyou Qian,  Lipeng Yan,  Zhen He,  Xiaoyu Li,  Kai Wang,  Bo Zou,  and Jingsong You|2016|J.Am.Chem.Soc.|138|12803|doi:10.1021/jacs.6b03890
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.cc12wm3p
title: CCDC 1009642: Experimental Crystal Structure Determination

description: Related Article: Jie Wu,  Yangyang Cheng,  Jingbo Lan,  Di Wu,  Shengyou Qian,  Lipeng Yan,  Zhen He,  Xiaoyu Li,  Kai Wang,  Bo Zou,  and Jingsong You|2016|J.Am.Chem.Soc.|138|12803|doi:10.1021/jacs.6b03890
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.cc12wm4q
title: CCDC 1009643: Experimental Crystal Structure Determination

description: Related Article: Jie Wu,  Yangyang Cheng,  Jingbo Lan,  Di Wu,  Shengyou Qian,  Lipeng Yan,  Zhen He,  Xiaoyu Li,  Kai Wang,  Bo Zou,  and Jingsong You|2016|J.Am.Chem.Soc.|138|12803|doi:10.1021/jacs.6b03890
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.cc1m6d8h
title: CCDC 1495696: Experimental Crystal Structure Determination

description: Related Article: Jie Wu,  Yangyang Cheng,  Jingbo Lan,  Di Wu,  Shengyou Qian,  Lipeng Yan,  Zhen He,  Xiaoyu Li,  Kai Wang,  Bo Zou,  and Jingsong You|2016|J.Am.Chem.Soc.|138|12803|doi:10.1021/jacs.6b03890
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.cc1mmzhq
title: CCDC 1508754: Experimental Crystal Structure Determination

description: Related Article: Jason W. Schultz,  Kei Fuchigami,  Bo Zheng,  Nigam P. Rath,  and Liviu M. Mirica|2016|J.Am.Chem.Soc.|138|12928|doi:10.1021/jacs.6b06862
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.cc1mmzjr
title: CCDC 1508755: Experimental Crystal Structure Determination

description: Related Article: Jason W. Schultz,  Kei Fuchigami,  Bo Zheng,  Nigam P. Rath,  and Liviu M. Mirica|2016|J.Am.Chem.Soc.|138|12928|doi:10.1021/jacs.6b06862
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.cc1mmzks
title: CCDC 1508756: Experimental Crystal Structure Determination

description: Related Article: Jason W. Schultz,  Kei Fuchigami,  Bo Zheng,  Nigam P. Rath,  and Liviu M. Mirica|2016|J.Am.Chem.Soc.|138|12928|doi:10.1021/jacs.6b06862
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.cc1mmzlt
title: CCDC 1508757: Experimental Crystal Structure Determination

description: Related Article: Jason W. Schultz,  Kei Fuchigami,  Bo Zheng,  Nigam P. Rath,  and Liviu M. Mirica|2016|J.Am.Chem.Soc.|138|12928|doi:10.1021/jacs.6b06862
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.cc1mmzmv
title: CCDC 1508758: Experimental Crystal Structure Determination

description: Related Article: Jason W. Schultz,  Kei Fuchigami,  Bo Zheng,  Nigam P. Rath,  and Liviu M. Mirica|2016|J.Am.Chem.Soc.|138|12928|doi:10.1021/jacs.6b06862
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.cc1mn10b
title: CCDC 1508801: Experimental Crystal Structure Determination

description: Related Article: R. Kamal Saravanan, Prithwidip Saha, Viruthakasi Venkatesh, Thiruvancheril G. Gopakumar, and Sandeep Verma|2017|Inorg.Chem.|56|3976|doi:10.1021/acs.inorgchem.6b03090
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.cc1mmznw
title: CCDC 1508759: Experimental Crystal Structure Determination

description: Related Article: M. Saeed Abaee, Atefeh Hadizadeh, Mohammad M. Mojtahedi, Mohammad R. Halvagar|2017|Tetrahedron Lett.|58|1408|doi:10.1016/j.tetlet.2017.02.071
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.cc1mmzpx
title: CCDC 1508760: Experimental Crystal Structure Determination

description: Related Article: M. Saeed Abaee, Atefeh Hadizadeh, Mohammad M. Mojtahedi, Mohammad R. Halvagar|2017|Tetrahedron Lett.|58|1408|doi:10.1016/j.tetlet.2017.02.071
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.cc1mmzqy
title: CCDC 1508761: Experimental Crystal Structure Determination

description: Related Article: Muhammed B. Ismail, Irvin N. Booysen, Eric Hosten, Matthew P. Akerman|2017|J.Organomet.Chem.|833|1|doi:10.1016/j.jorganchem.2017.01.017
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.cc1mmzrz
title: CCDC 1508762: Experimental Crystal Structure Determination

description: Related Article: Shengda Ding,  Pokhraj Ghosh,  Allen M. Lunsford,  Ning Wang,  Nattamai Bhuvanesh,  Michael B. Hall,  and Marcetta Y. Darensbourg|2016|J.Am.Chem.Soc.|138|12920|doi:10.1021/jacs.6b06461
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.cc1mmzs0
title: CCDC 1508763: Experimental Crystal Structure Determination

description: Related Article: Shengda Ding,  Pokhraj Ghosh,  Allen M. Lunsford,  Ning Wang,  Nattamai Bhuvanesh,  Michael B. Hall,  and Marcetta Y. Darensbourg|2016|J.Am.Chem.Soc.|138|12920|doi:10.1021/jacs.6b06461
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.cc1kj8hv
title: CCDC 1445607: Experimental Crystal Structure Determination

description: Related Article: Hairong Lyu,  Yangjian Quan,  and Zuowei Xie|2016|J.Am.Chem.Soc.|138|12727|doi:10.1021/jacs.6b07086
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.cc1mmzt1
title: CCDC 1508764: Experimental Crystal Structure Determination

description: Related Article: Shengda Ding,  Pokhraj Ghosh,  Allen M. Lunsford,  Ning Wang,  Nattamai Bhuvanesh,  Michael B. Hall,  and Marcetta Y. Darensbourg|2016|J.Am.Chem.Soc.|138|12920|doi:10.1021/jacs.6b06461
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.cc1kj8jw
title: CCDC 1445608: Experimental Crystal Structure Determination

description: Related Article: Hairong Lyu,  Yangjian Quan,  and Zuowei Xie|2016|J.Am.Chem.Soc.|138|12727|doi:10.1021/jacs.6b07086
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.