cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2lq15k
title: CCDC 2404458: Experimental Crystal Structure Determination

description: Related Article: Ki F. Finch, Alex McSkimming, Xiaodong Zhang, Qi Zhao, Mingshu Xie, Robert A. Pascal|2025|Eur.J.Org.Chem.|28|e202401326|doi:10.1002/ejoc.202401326
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.cc2lq16l
title: CCDC 2404459: Experimental Crystal Structure Determination

description: Related Article: Ki F. Finch, Alex McSkimming, Xiaodong Zhang, Qi Zhao, Mingshu Xie, Robert A. Pascal|2025|Eur.J.Org.Chem.|28|e202401326|doi:10.1002/ejoc.202401326
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.cc2lq17m
title: CCDC 2404460: Experimental Crystal Structure Determination

description: Related Article: Ki F. Finch, Alex McSkimming, Xiaodong Zhang, Qi Zhao, Mingshu Xie, Robert A. Pascal|2025|Eur.J.Org.Chem.|28|e202401326|doi:10.1002/ejoc.202401326
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.cc2lq1cr
title: CCDC 2404464: Experimental Crystal Structure Determination

description: Related Article: Alexander Bunnell, Michael W. Milbauer, Julia Viana Bento, S. Maryamdokht Taimoory, Paul M. Zimmerman, Dipannita Kalyani, Tiffany Piou, Melanie S. Sanford|2025|J.Am.Chem.Soc.|147|20159|doi:10.1021/jacs.5c07190
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.cc2lq1ds
title: CCDC 2404465: Experimental Crystal Structure Determination

description: Related Article: Alexander Bunnell, Michael W. Milbauer, Julia Viana Bento, S. Maryamdokht Taimoory, Paul M. Zimmerman, Dipannita Kalyani, Tiffany Piou, Melanie S. Sanford|2025|J.Am.Chem.Soc.|147|20159|doi:10.1021/jacs.5c07190
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.cc2lq1ft
title: CCDC 2404466: Experimental Crystal Structure Determination

description: Related Article: Alexander Bunnell, Michael W. Milbauer, Julia Viana Bento, S. Maryamdokht Taimoory, Paul M. Zimmerman, Dipannita Kalyani, Tiffany Piou, Melanie S. Sanford|2025|J.Am.Chem.Soc.|147|20159|doi:10.1021/jacs.5c07190
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.cc2lq1gv
title: CCDC 2404467: Experimental Crystal Structure Determination

description: Related Article: Alexander Bunnell, Michael W. Milbauer, Julia Viana Bento, S. Maryamdokht Taimoory, Paul M. Zimmerman, Dipannita Kalyani, Tiffany Piou, Melanie S. Sanford|2025|J.Am.Chem.Soc.|147|20159|doi:10.1021/jacs.5c07190
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.cc2lq1hw
title: CCDC 2404468: Experimental Crystal Structure Determination

description: Related Article: Alexander Bunnell, Michael W. Milbauer, Julia Viana Bento, S. Maryamdokht Taimoory, Paul M. Zimmerman, Dipannita Kalyani, Tiffany Piou, Melanie S. Sanford|2025|J.Am.Chem.Soc.|147|20159|doi:10.1021/jacs.5c07190
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.cc2lq1jx
title: CCDC 2404469: Experimental Crystal Structure Determination

description: Related Article: Alexander Bunnell, Michael W. Milbauer, Julia Viana Bento, S. Maryamdokht Taimoory, Paul M. Zimmerman, Dipannita Kalyani, Tiffany Piou, Melanie S. Sanford|2025|J.Am.Chem.Soc.|147|20159|doi:10.1021/jacs.5c07190
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.cc2lq1ky
title: CCDC 2404470: Experimental Crystal Structure Determination

description: Related Article: Ashish Parihar, Thomas J. Emge, Faraj Hasanayn, Alan S. Goldman|2025|J.Am.Chem.Soc.|147|10279|doi:10.1021/jacs.4c16699
description: Related Article: Ashish Parihar, Thomas J. Emge, Faraj Hasanayn, Alan S. Goldman|2025|ChemRxiv|||doi:10.26434/chemrxiv-2024-plh2j
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.cc2lq1lz
title: CCDC 2404471: Experimental Crystal Structure Determination

description: Related Article: Ashish Parihar, Thomas J. Emge, Faraj Hasanayn, Alan S. Goldman|2025|J.Am.Chem.Soc.|147|10279|doi:10.1021/jacs.4c16699
description: Related Article: Ashish Parihar, Thomas J. Emge, Faraj Hasanayn, Alan S. Goldman|2025|ChemRxiv|||doi:10.26434/chemrxiv-2024-plh2j
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.cc2lq1m0
title: CCDC 2404472: Experimental Crystal Structure Determination

description: Related Article: Ashish Parihar, Thomas J. Emge, Faraj Hasanayn, Alan S. Goldman|2025|J.Am.Chem.Soc.|147|10279|doi:10.1021/jacs.4c16699
description: Related Article: Ashish Parihar, Thomas J. Emge, Faraj Hasanayn, Alan S. Goldman|2025|ChemRxiv|||doi:10.26434/chemrxiv-2024-plh2j
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.cc2lq1n1
title: CCDC 2404473: Experimental Crystal Structure Determination

description: Related Article: Mikaela M. Pyrch, Rachel L. Meyer, Thayalan Rajeshkumar, Piper A. Cooke, David Fiszbein, Emi Ito, Patrick Smith, Jeffrey R. Long, Stefan Minasian, Laurent Maron, Polly L. Arnold|2025|Angew.Chem.,Int.Ed.|64|e202422974|doi:10.1002/anie.202422974
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.cc2lq1p2
title: CCDC 2404474: Experimental Crystal Structure Determination

description: Related Article: Mikaela M. Pyrch, Rachel L. Meyer, Thayalan Rajeshkumar, Piper A. Cooke, David Fiszbein, Emi Ito, Patrick Smith, Jeffrey R. Long, Stefan Minasian, Laurent Maron, Polly L. Arnold|2025|Angew.Chem.,Int.Ed.|64|e202422974|doi:10.1002/anie.202422974
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.cc2lq1q3
title: CCDC 2404475: Experimental Crystal Structure Determination

description: Related Article: Mikaela M. Pyrch, Rachel L. Meyer, Thayalan Rajeshkumar, Piper A. Cooke, David Fiszbein, Emi Ito, Patrick Smith, Jeffrey R. Long, Stefan Minasian, Laurent Maron, Polly L. Arnold|2025|Angew.Chem.,Int.Ed.|64|e202422974|doi:10.1002/anie.202422974
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.cc2lq1r4
title: CCDC 2404476: Experimental Crystal Structure Determination

description: Related Article: Mikaela M. Pyrch, Rachel L. Meyer, Thayalan Rajeshkumar, Piper A. Cooke, David Fiszbein, Emi Ito, Patrick Smith, Jeffrey R. Long, Stefan Minasian, Laurent Maron, Polly L. Arnold|2025|Angew.Chem.,Int.Ed.|64|e202422974|doi:10.1002/anie.202422974
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.cc2lq1t6
title: CCDC 2404478: Experimental Crystal Structure Determination

description: Related Article: Ashish Parihar, Thomas J. Emge, Faraj Hasanayn, Alan S. Goldman|2025|J.Am.Chem.Soc.|147|10279|doi:10.1021/jacs.4c16699
description: Related Article: Ashish Parihar, Thomas J. Emge, Faraj Hasanayn, Alan S. Goldman|2025|ChemRxiv|||doi:10.26434/chemrxiv-2024-plh2j
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.cc2jndj4
title: CCDC 2343306: Experimental Crystal Structure Determination

description: Related Article: Xi-Meng Chen, Yi-Wen Ge, Xing-Chao Yu, Peng Wang, Kai Jiang, Yan-Na Ma, Xuenian Chen|2024|Inorg.Chem.|64|268|doi:10.1021/acs.inorgchem.4c04530
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.cc2lq25l
title: CCDC 2404489: Experimental Crystal Structure Determination

description: Related Article: ding chengde|2024|CSD Communication|||
description: Related Article: Chengde Ding,  Baolei Tang,  Liang Li,  Panče Naumov,  Hongyu Zhang|2025|Nat.Commun.|16|4933|doi:10.1038/s41467-025-59670-w
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lq26m
title: CCDC 2404490: Experimental Crystal Structure Determination

description: Related Article: Chengde Ding,  Baolei Tang,  Liang Li,  Panče Naumov,  Hongyu Zhang|2025|Nat.Commun.|16|4933|doi:10.1038/s41467-025-59670-w
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lq2t7
title: CCDC 2404509: Experimental Crystal Structure Determination

description: Related Article: Zechen Wang, Yuanyuan Wang, Quanming Lyu, Dongzhi Zhu, Zhifeng Ma, Badral Gansukh, Libin Li, Huimin Liu, Ning Ma, Zheng Wang|2025|J.Catalysis|444|115998|doi:10.1016/j.jcat.2025.115998
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.cc2jfr4w
title: CCDC 2336908: Experimental Crystal Structure Determination

description: Related Article: Justus Diekamp, Annika Schmidt, Julian J. Holstein, Carsten Strohmann, Thomas Seidensticker|2025|Chem.Commun.|61|117|doi:10.1039/d4cc04390a
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.cc2lfv74
title: CCDC 2396586: Experimental Crystal Structure Determination

description: Related Article: Yuki Ishida, Tadashi Kawasaki, Akiko Hori|2024|Crystals|14|1032|doi:10.3390/cryst14121032
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.cc2lddp3
title: CCDC 2395205: Experimental Crystal Structure Determination

description: Related Article: Joaldo G. Arruda, Iran F. Silva, Wagner M. Faustino, Israel F. Costa, Hermi F. Brito, O Albano. Carneiro Neto, Christian Näther, Huayna Terraschke, Maria Cláudia F.C. Felinto, Victor M. Deflon, Ercules E.S. Teotonio|2025|Polyhedron|267|117313|doi:10.1016/j.poly.2024.117313
description: Related Article: Joaldo G. Arruda, Iran F. Silva, Wagner M. Faustino, Israel F. Costa, Hermi F. Brito, O Albano. Carneiro Neto, Christian Näther, Huayna Terraschke, Maria Cláudia F.C. Felinto, Victor M. Deflon, Ercules E.S. Teotonio|2025|Polyhedron|267|117313|doi:10.1016/j.poly.2024.117313
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.cc2lq3n3
title: CCDC 2404535: Experimental Crystal Structure Determination

description: Related Article: Lowik Dewez--Raszka, Sanae Hommada, Yan Suffren, Nathalie Audebrand|2025|Inorg.Chim.Acta|579|122583|doi:10.1016/j.ica.2025.122583
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.cc2lddq4
title: CCDC 2395206: Experimental Crystal Structure Determination

description: Related Article: Joaldo G. Arruda, Iran F. Silva, Wagner M. Faustino, Israel F. Costa, Hermi F. Brito, O Albano. Carneiro Neto, Christian Näther, Huayna Terraschke, Maria Cláudia F.C. Felinto, Victor M. Deflon, Ercules E.S. Teotonio|2025|Polyhedron|267|117313|doi:10.1016/j.poly.2024.117313
description: Related Article: Joaldo G. Arruda, Iran F. Silva, Wagner M. Faustino, Israel F. Costa, Hermi F. Brito, O Albano. Carneiro Neto, Christian Näther, Huayna Terraschke, Maria Cláudia F.C. Felinto, Victor M. Deflon, Ercules E.S. Teotonio|2025|Polyhedron|267|117313|doi:10.1016/j.poly.2024.117313
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.cc2lddr5
title: CCDC 2395207: Experimental Crystal Structure Determination

description: Related Article: Joaldo G. Arruda, Iran F. Silva, Wagner M. Faustino, Israel F. Costa, Hermi F. Brito, O Albano. Carneiro Neto, Christian Näther, Huayna Terraschke, Maria Cláudia F.C. Felinto, Victor M. Deflon, Ercules E.S. Teotonio|2025|Polyhedron|267|117313|doi:10.1016/j.poly.2024.117313
description: Related Article: Joaldo G. Arruda, Iran F. Silva, Wagner M. Faustino, Israel F. Costa, Hermi F. Brito, O Albano. Carneiro Neto, Christian Näther, Huayna Terraschke, Maria Cláudia F.C. Felinto, Victor M. Deflon, Ercules E.S. Teotonio|2025|Polyhedron|267|117313|doi:10.1016/j.poly.2024.117313
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.cc2lq3xc
title: CCDC 2404543: Experimental Crystal Structure Determination

description: Related Article: Shyamvarnan Baskar, Rashmi Yadav, Geetha Shanmugam, Koustav Sarkar, Animesh Samanta, Goutam Kumar Kole|2025|J.Photochem.Photobiol.A:Chem.|466|116392|doi:10.1016/j.jphotochem.2025.116392
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.cc2lq3yd
title: CCDC 2404544: Experimental Crystal Structure Determination

description: Related Article: Shyamvarnan Baskar, Rashmi Yadav, Geetha Shanmugam, Koustav Sarkar, Animesh Samanta, Goutam Kumar Kole|2025|J.Photochem.Photobiol.A:Chem.|466|116392|doi:10.1016/j.jphotochem.2025.116392
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.cc2lq3zf
title: CCDC 2404545: Experimental Crystal Structure Determination

description: Related Article: Shyamvarnan Baskar, Rashmi Yadav, Geetha Shanmugam, Koustav Sarkar, Animesh Samanta, Goutam Kumar Kole|2025|J.Photochem.Photobiol.A:Chem.|466|116392|doi:10.1016/j.jphotochem.2025.116392
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.cc2lq40h
title: CCDC 2404546: Experimental Crystal Structure Determination

description: Related Article: Shyamvarnan Baskar, Rashmi Yadav, Geetha Shanmugam, Koustav Sarkar, Animesh Samanta, Goutam Kumar Kole|2025|J.Photochem.Photobiol.A:Chem.|466|116392|doi:10.1016/j.jphotochem.2025.116392
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.cc2lq45n
title: CCDC 2404551: Experimental Crystal Structure Determination

description: Related Article: Jia‐Yu Yao, Qing‐Rong Ding, Hao Zeng, Jin‐Yun Wang, Cui‐Mi Shi, Liang‐Jin Xu, Zhong‐Ning Chen|2025|Angew.Chem.,Int.Ed.|64|e202502099|doi:10.1002/anie.202502099
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.cc2lq46p
title: CCDC 2404552: Experimental Crystal Structure Determination

description: Related Article: Jia‐Yu Yao, Qing‐Rong Ding, Hao Zeng, Jin‐Yun Wang, Cui‐Mi Shi, Liang‐Jin Xu, Zhong‐Ning Chen|2025|Angew.Chem.,Int.Ed.|64|e202502099|doi:10.1002/anie.202502099
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.