cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1q8t71
title: CCDC 1587393: Experimental Crystal Structure Determination

description: Related Article: Kenji Nakahara,  Kouki Fuchino,  Kazuo Komano,  Naoya Asada,  Genta Tadano,  Tsuyoshi Hasegawa,  Takahiko Yamamoto,  Yusuke Sako,  Masayoshi Ogawa,  Chie Unemura,  Motoko Hosono,  Hisanori Ito,  Gaku Sakaguchi,  Shigeru Ando,  Shuichi Ohnishi,  Yasuto Kido,  Tamio Fukushima,  Deborah Dhuyvetter,  Herman Borghys,  Harrie J. M. Gijsen,  Yoshinori Yamano,  Yasuyoshi Iso,  and Ken-ichi Kusakabe|2018|J.Med.Chem.|61|5525|doi:10.1021/acs.jmedchem.8b00011
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.cc1q8t82
title: CCDC 1587394: Experimental Crystal Structure Determination

description: Related Article: Kenji Nakahara,  Kouki Fuchino,  Kazuo Komano,  Naoya Asada,  Genta Tadano,  Tsuyoshi Hasegawa,  Takahiko Yamamoto,  Yusuke Sako,  Masayoshi Ogawa,  Chie Unemura,  Motoko Hosono,  Hisanori Ito,  Gaku Sakaguchi,  Shigeru Ando,  Shuichi Ohnishi,  Yasuto Kido,  Tamio Fukushima,  Deborah Dhuyvetter,  Herman Borghys,  Harrie J. M. Gijsen,  Yoshinori Yamano,  Yasuyoshi Iso,  and Ken-ichi Kusakabe|2018|J.Med.Chem.|61|5525|doi:10.1021/acs.jmedchem.8b00011
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.cc1q48pt
title: CCDC 1583036: Experimental Crystal Structure Determination

description: Related Article: Kouki Fuchino,  Yasunori Mitsuoka,  Moriyasu Masui,  Noriyuki Kurose,  Shuhei Yoshida,  Kazuo Komano,  Takahiko Yamamoto,  Masayoshi Ogawa,  Chie Unemura,  Motoko Hosono,  Hisanori Ito,  Gaku Sakaguchi,  Shigeru Ando,  Shuichi Ohnishi,  Yasuto Kido,  Tamio Fukushima,  Hirofumi Miyajima,  Shuichi Hiroyama,  Kiyotaka Koyabu,  Deborah Dhuyvetter,  Herman Borghys,  Harrie J. M. Gijsen,  Yoshinori Yamano,  Yasuyoshi Iso,  and Ken-ichi Kusakabe|2018|J.Med.Chem.|61|5122|doi:10.1021/acs.jmedchem.8b00002
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.cc1q4cw3
title: CCDC 1583135: Experimental Crystal Structure Determination

description: Related Article: Kouki Fuchino,  Yasunori Mitsuoka,  Moriyasu Masui,  Noriyuki Kurose,  Shuhei Yoshida,  Kazuo Komano,  Takahiko Yamamoto,  Masayoshi Ogawa,  Chie Unemura,  Motoko Hosono,  Hisanori Ito,  Gaku Sakaguchi,  Shigeru Ando,  Shuichi Ohnishi,  Yasuto Kido,  Tamio Fukushima,  Hirofumi Miyajima,  Shuichi Hiroyama,  Kiyotaka Koyabu,  Deborah Dhuyvetter,  Herman Borghys,  Harrie J. M. Gijsen,  Yoshinori Yamano,  Yasuyoshi Iso,  and Ken-ichi Kusakabe|2018|J.Med.Chem.|61|5122|doi:10.1021/acs.jmedchem.8b00002
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.cc1q4d19
title: CCDC 1583140: Experimental Crystal Structure Determination

description: Related Article: Kouki Fuchino,  Yasunori Mitsuoka,  Moriyasu Masui,  Noriyuki Kurose,  Shuhei Yoshida,  Kazuo Komano,  Takahiko Yamamoto,  Masayoshi Ogawa,  Chie Unemura,  Motoko Hosono,  Hisanori Ito,  Gaku Sakaguchi,  Shigeru Ando,  Shuichi Ohnishi,  Yasuto Kido,  Tamio Fukushima,  Hirofumi Miyajima,  Shuichi Hiroyama,  Kiyotaka Koyabu,  Deborah Dhuyvetter,  Herman Borghys,  Harrie J. M. Gijsen,  Yoshinori Yamano,  Yasuyoshi Iso,  and Ken-ichi Kusakabe|2018|J.Med.Chem.|61|5122|doi:10.1021/acs.jmedchem.8b00002
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.cc1p6cw4
title: CCDC 1555266: Experimental Crystal Structure Determination

description: Related Article: Ajay Kumar Jana, Srinivasan Natarajan|2018|Eur.J.Inorg.Chem.|2018|739|doi:10.1002/ejic.201701262
description: Related Article: Ajay Jana|2017|CSD Communication|||
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.cc1p6cx5
title: CCDC 1555267: Experimental Crystal Structure Determination

description: Related Article: Ajay Kumar Jana, Srinivasan Natarajan|2018|Eur.J.Inorg.Chem.|2018|739|doi:10.1002/ejic.201701262
description: Related Article: Ajay Jana|2017|CSD Communication|||
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.cc1p6cy6
title: CCDC 1555268: Experimental Crystal Structure Determination

description: Related Article: Ajay Kumar Jana, Srinivasan Natarajan|2018|Eur.J.Inorg.Chem.|2018|739|doi:10.1002/ejic.201701262
description: Related Article: Ajay Jana|2017|CSD Communication|||
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.cc1p6cz7
title: CCDC 1555269: Experimental Crystal Structure Determination

description: Related Article: Ajay Kumar Jana, Srinivasan Natarajan|2018|Eur.J.Inorg.Chem.|2018|739|doi:10.1002/ejic.201701262
description: Related Article: Ajay Jana|2017|CSD Communication|||
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.cc1q8tc5
title: CCDC 1587397: Experimental Crystal Structure Determination

description: Related Article: Masahide Tominaga, Hisanori Ando, Kazuaki Ohara, Tsutomu Itoh, Kentaro Yamaguchi|2018|Chem.Lett.|47|315|doi:10.1246/cl.171105
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.cc1pbgwc
title: CCDC 1559203: Experimental Crystal Structure Determination

description: Related Article: Anthony F. Hill, Richard A. Manzano|2018|Dalton Trans.|47|1412|doi:10.1039/C7DT04576J
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.cc1pbgxd
title: CCDC 1559204: Experimental Crystal Structure Determination

description: Related Article: Anthony F. Hill, Richard A. Manzano|2018|Dalton Trans.|47|1412|doi:10.1039/C7DT04576J
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.cc1pbgyf
title: CCDC 1559205: Experimental Crystal Structure Determination

description: Related Article: Anthony F. Hill, Richard A. Manzano|2018|Dalton Trans.|47|1412|doi:10.1039/C7DT04576J
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.cc1q8td6
title: CCDC 1587398: Experimental Crystal Structure Determination

description: Related Article: Mamina Bhol, Bhaskaran Shankar, Malaichamy Sathiyendiran|2018|Dalton Trans.|47|4494|doi:10.1039/C8DT00574E
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.cc1q8tf7
title: CCDC 1587399: Experimental Crystal Structure Determination

description: Related Article: Mamina Bhol, Bhaskaran Shankar, Malaichamy Sathiyendiran|2018|Dalton Trans.|47|4494|doi:10.1039/C8DT00574E
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.cc1q1ytj
title: CCDC 1580808: Experimental Crystal Structure Determination

description: Related Article: Vasudevan Subramaniyan, Ganesan Mani|2018|Organometallics|37|127|doi:10.1021/acs.organomet.7b00766
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.cc1q1yvk
title: CCDC 1580809: Experimental Crystal Structure Determination

description: Related Article: Vasudevan Subramaniyan, Ganesan Mani|2018|Organometallics|37|127|doi:10.1021/acs.organomet.7b00766
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.cc1q1ywl
title: CCDC 1580810: Experimental Crystal Structure Determination

description: Related Article: Vasudevan Subramaniyan, Ganesan Mani|2018|Organometallics|37|127|doi:10.1021/acs.organomet.7b00766
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.cc1q1yxm
title: CCDC 1580811: Experimental Crystal Structure Determination

description: Related Article: Vasudevan Subramaniyan, Ganesan Mani|2018|Organometallics|37|127|doi:10.1021/acs.organomet.7b00766
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.cc1q1yyn
title: CCDC 1580812: Experimental Crystal Structure Determination

description: Related Article: Vasudevan Subramaniyan, Ganesan Mani|2018|Organometallics|37|127|doi:10.1021/acs.organomet.7b00766
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.cc1q1yzp
title: CCDC 1580813: Experimental Crystal Structure Determination

description: Related Article: Vasudevan Subramaniyan, Ganesan Mani|2018|Organometallics|37|127|doi:10.1021/acs.organomet.7b00766
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.cc1q1z0r
title: CCDC 1580814: Experimental Crystal Structure Determination

description: Related Article: Vasudevan Subramaniyan, Ganesan Mani|2018|Organometallics|37|127|doi:10.1021/acs.organomet.7b00766
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.cc1q8w95
title: CCDC 1587457: Experimental Crystal Structure Determination

description: Related Article: Xiao-Kang Kuang, Jun Zhu, Li Zhou, Lijia Wang, Sunewang R. Wang, Yong Tang|2018|ACS Catalysis|8|4991|doi:10.1021/acscatal.8b00866
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.cc1q8wb6
title: CCDC 1587458: Experimental Crystal Structure Determination

description: Related Article: Xiao-Kang Kuang, Jun Zhu, Li Zhou, Lijia Wang, Sunewang R. Wang, Yong Tang|2018|ACS Catalysis|8|4991|doi:10.1021/acscatal.8b00866
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.cc1n7nbw
title: CCDC 1526698: Experimental Crystal Structure Determination

description: Related Article: Xuekai Zhang, Gang Lu, Meng Sun, Madhu Mahankali, Yanfei Ma, Mingming Zhang, Wangde Hua, Yuting Hu, Qingbing Wang, Jinghuo Chen, Gang He, Xiangbing Qi, Weijun Shen, Peng Liu, Gong Chen|2018|Nature Chemistry|10|540|doi:10.1038/s41557-018-0006-y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1q8th9
title: CCDC 1587401: Experimental Crystal Structure Determination

description: Related Article: Zhiwei Chen, Xiuna Mi, Suna Wang, Jing Lu, Yunwu Li, Dacheng Li, Jianmin Dou|2018|J.Solid State Chem.|261|75|doi:10.1016/j.jssc.2018.02.008
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.cc1q8tld
title: CCDC 1587404: Experimental Crystal Structure Determination

description: Related Article: Nur Amajeida Ismail, Abbas Abdulameer Salman, Mohd Sukeri Mohd Yusof, Siti Kamilah Che Soh, Hapipah Mohd Ali and Rozie Sarip|2018|Open Chem.J.|5|32|doi:10.2174/1874842201805010032
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.cc1n7ncx
title: CCDC 1526699: Experimental Crystal Structure Determination

description: Related Article: Xuekai Zhang, Gang Lu, Meng Sun, Madhu Mahankali, Yanfei Ma, Mingming Zhang, Wangde Hua, Yuting Hu, Qingbing Wang, Jinghuo Chen, Gang He, Xiangbing Qi, Weijun Shen, Peng Liu, Gong Chen|2018|Nature Chemistry|10|540|doi:10.1038/s41557-018-0006-y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1n7ng0
title: CCDC 1526702: Experimental Crystal Structure Determination

description: Related Article: Xuekai Zhang, Gang Lu, Meng Sun, Madhu Mahankali, Yanfei Ma, Mingming Zhang, Wangde Hua, Yuting Hu, Qingbing Wang, Jinghuo Chen, Gang He, Xiangbing Qi, Weijun Shen, Peng Liu, Gong Chen|2018|Nature Chemistry|10|540|doi:10.1038/s41557-018-0006-y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1n7ndy
title: CCDC 1526700: Experimental Crystal Structure Determination

description: Related Article: Xuekai Zhang, Gang Lu, Meng Sun, Madhu Mahankali, Yanfei Ma, Mingming Zhang, Wangde Hua, Yuting Hu, Qingbing Wang, Jinghuo Chen, Gang He, Xiangbing Qi, Weijun Shen, Peng Liu, Gong Chen|2018|Nature Chemistry|10|540|doi:10.1038/s41557-018-0006-y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1n7nfz
title: CCDC 1526701: Experimental Crystal Structure Determination

description: Related Article: Xuekai Zhang, Gang Lu, Meng Sun, Madhu Mahankali, Yanfei Ma, Mingming Zhang, Wangde Hua, Yuting Hu, Qingbing Wang, Jinghuo Chen, Gang He, Xiangbing Qi, Weijun Shen, Peng Liu, Gong Chen|2018|Nature Chemistry|10|540|doi:10.1038/s41557-018-0006-y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1n7nh1
title: CCDC 1526703: Experimental Crystal Structure Determination

description: Related Article: Xuekai Zhang, Gang Lu, Meng Sun, Madhu Mahankali, Yanfei Ma, Mingming Zhang, Wangde Hua, Yuting Hu, Qingbing Wang, Jinghuo Chen, Gang He, Xiangbing Qi, Weijun Shen, Peng Liu, Gong Chen|2018|Nature Chemistry|10|540|doi:10.1038/s41557-018-0006-y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1n7nj2
title: CCDC 1526704: Experimental Crystal Structure Determination

description: Related Article: Xuekai Zhang, Gang Lu, Meng Sun, Madhu Mahankali, Yanfei Ma, Mingming Zhang, Wangde Hua, Yuting Hu, Qingbing Wang, Jinghuo Chen, Gang He, Xiangbing Qi, Weijun Shen, Peng Liu, Gong Chen|2018|Nature Chemistry|10|540|doi:10.1038/s41557-018-0006-y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1n7nk3
title: CCDC 1526705: Experimental Crystal Structure Determination

description: Related Article: Xuekai Zhang, Gang Lu, Meng Sun, Madhu Mahankali, Yanfei Ma, Mingming Zhang, Wangde Hua, Yuting Hu, Qingbing Wang, Jinghuo Chen, Gang He, Xiangbing Qi, Weijun Shen, Peng Liu, Gong Chen|2018|Nature Chemistry|10|540|doi:10.1038/s41557-018-0006-y
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.