cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1prqbh
title: CCDC 1571927: Experimental Crystal Structure Determination

description: Related Article: Diming Chen|2017|CSD Communication|||
description: Related Article: Jing Li, Jiangtao Li|2018|Inorg.Chem.Commun.|89|51|doi:10.1016/j.inoche.2018.01.013
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.cc1prqjp
title: CCDC 1571933: Experimental Crystal Structure Determination

description: Related Article: Hui Cui, Yun Lin, Mingchu Luo, Yongjun Lu, Xishan Huang, and Zhigang She|2017|Org.Lett.|19|5621|doi:10.1021/acs.orglett.7b02748
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.cc1prqnt
title: CSD 1571937: Experimental Crystal Structure Determination

description: Related Article: Shane S. Galley, Alexandra A. Arico, Tsung-Han Lee, Xiaoyu Deng, Yong-Xin Yao, Joseph M. Sperling, Vanessa Proust, Julia S. Storbeck, Vladimir Dobrosavljevic, Jennifer N. Neu, Theo Siegrist, Ryan E. Baumbach, Thomas E. Albrecht-Schmitt, Nikolas Kaltsoyannis, Nicola Lanata|2018|J.Am.Chem.Soc.|140|1674|doi:10.1021/jacs.7b09474
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.cc1prqsy
title: CCDC 1571941: Experimental Crystal Structure Determination

description: Related Article: Huai-Long Teng, Yong Luo, Masayoshi Nishiura and Zhaomin Hou|2017|J.Am.Chem.Soc.|139|16506|doi:10.1021/jacs.7b10786
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.cc1prqtz
title: CCDC 1571942: Experimental Crystal Structure Determination

description: Related Article: Huai-Long Teng, Yong Luo, Masayoshi Nishiura and Zhaomin Hou|2017|J.Am.Chem.Soc.|139|16506|doi:10.1021/jacs.7b10786
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.cc1prqv0
title: CCDC 1571943: Experimental Crystal Structure Determination

description: Related Article: Qing Liu,  Zhen-Hong Wei,  Hui Yu,  Yan-Huan Hao,  Hu Cai|2017|Wuji Huaxue Xuebao|33|2139|doi:10.11862/CJIC.2017.258
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.cc1prqw1
title: CCDC 1571944: Experimental Crystal Structure Determination

description: Related Article: Qing Liu,  Zhen-Hong Wei,  Hui Yu,  Yan-Huan Hao,  Hu Cai|2017|Wuji Huaxue Xuebao|33|2139|doi:10.11862/CJIC.2017.258
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.cc1prqx2
title: CCDC 1571945: Experimental Crystal Structure Determination

description: Related Article: Qing Liu,  Zhen-Hong Wei,  Hui Yu,  Yan-Huan Hao,  Hu Cai|2017|Wuji Huaxue Xuebao|33|2139|doi:10.11862/CJIC.2017.258
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.cc1nyg9c
title: CCDC 1547653: Experimental Crystal Structure Determination

description: Related Article: Taotao Lu,  Chu-Fan Yang,  Li-Yi Zhang,  Fan Fei,  Xue-Tai Chen,  and Zi-Ling Xue|2017|Inorg.Chem.|56|11917|doi:10.1021/acs.inorgchem.7b01896
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.cc1nygbd
title: CCDC 1547654: Experimental Crystal Structure Determination

description: Related Article: Taotao Lu,  Chu-Fan Yang,  Li-Yi Zhang,  Fan Fei,  Xue-Tai Chen,  and Zi-Ling Xue|2017|Inorg.Chem.|56|11917|doi:10.1021/acs.inorgchem.7b01896
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.cc1pdkh4
title: CCDC 1561206: Experimental Crystal Structure Determination

description: Related Article: Taotao Lu,  Chu-Fan Yang,  Li-Yi Zhang,  Fan Fei,  Xue-Tai Chen,  and Zi-Ling Xue|2017|Inorg.Chem.|56|11917|doi:10.1021/acs.inorgchem.7b01896
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.cc1pdkk6
title: CCDC 1561208: Experimental Crystal Structure Determination

description: Related Article: Taotao Lu,  Chu-Fan Yang,  Li-Yi Zhang,  Fan Fei,  Xue-Tai Chen,  and Zi-Ling Xue|2017|Inorg.Chem.|56|11917|doi:10.1021/acs.inorgchem.7b01896
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.cc1pdkl7
title: CCDC 1561209: Experimental Crystal Structure Determination

description: Related Article: Taotao Lu,  Chu-Fan Yang,  Li-Yi Zhang,  Fan Fei,  Xue-Tai Chen,  and Zi-Ling Xue|2017|Inorg.Chem.|56|11917|doi:10.1021/acs.inorgchem.7b01896
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.cc1nygcf
title: CCDC 1547655: Experimental Crystal Structure Determination

description: Related Article: Taotao Lu,  Chu-Fan Yang,  Li-Yi Zhang,  Fan Fei,  Xue-Tai Chen,  and Zi-Ling Xue|2017|Inorg.Chem.|56|11917|doi:10.1021/acs.inorgchem.7b01896
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.cc1pdksf
title: CCDC 1561215: Experimental Crystal Structure Determination

description: Related Article: Taotao Lu,  Chu-Fan Yang,  Li-Yi Zhang,  Fan Fei,  Xue-Tai Chen,  and Zi-Ling Xue|2017|Inorg.Chem.|56|11917|doi:10.1021/acs.inorgchem.7b01896
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: 10.5281/zenodo.14959278
title: Mid-infrared photo-induced force microscopy (PiF-IR) on model system Bacillus subtilis - vancomycin

description: This data set contains raw data used for the manuscript:

Title:







Nanochemical cell-surface evaluation in photothermal spectroscopic imaging of antimicrobial interactions in model system Bacillus subtilis and vancomycin

Authors: 







Maryam Ali,a,b‡ Robin Schneider,b,c‡ Anika Strecker,b,d Nila Krishnakumar,a,b Sebastian Unger,a,b Mohammad Soltaninezhad,a,b Johanna Kirchhoff,a,b,e Astrid Tannert,a,b,f Katerina A. Dragounova,a,b,e Rainer Heintzmann,a,b Anne-Dorothea Müller,f Christoph Krafft,a,b Ute Neugebauer,a,b,e,f and Daniela Täuber,a,b 










a Friedrich Schiller University Jena, Jena, Germany.b Leibniz Institute of Photonic Technology, Jena, Germany.c Aalen University of Applied Sciences, Aalen, Germany.d Ernst-Abbe University of Applied Sciences, Jena, Germany.e Jena University Hospital, Jena, Germany.f Jena Biophotonics and Imaging Laboratory, Jena, Germany.g AnfatecInstrumentsAG, Oelsnitz, Germany.‡ These authors contributed equally to this work




Content:

Two of the series of Bacillus subtilis, which were prepared in the group of Ute Neugebauer at Jena University Hospital, Jena, Germany. Each series contained Bacillus subtilis subso. spizizenii (ATCCTM 633TM). The starter culture (60 ml) was divided into two 30 ml flasks. In one of the flasks, 10 µg/ml vancomycin was added. Treated ("BacVan") and untreated ("Control") Bacillus subtilis were harvested after 15 min, 30 min and 60 min from each flask, dropcasted on CaF2 and investigated using fourier transform infrared spectroscopy (FTIR) and mid-IR photo-induced force microscopy (PIF-IR). The following data sets are available here:

Series 2:



FTIR data of BacVan and Control harvested after 30 min: FTIR_BacVan_Control_series2.txt

PiF-IR data of BacVan harvested after 15 min: BacVan15_series2.zip

PiF-IR data of BacVan harvested after 60 min: BacVan60_series2.zip


Series 3:



PiF-IR data of BacVan harvested after 15 min: BacVan15_series3.zip

PiF-IR data of Control harvested after 15 min: Control15_series3.zip

PiF-IR data of BacVan harvested after 30 min, overview scan at 1060 cm^-1: BacVan30_series3_1060.zip

PiF-IR data of BacVan harvested after 30 min, overview scan at 1520 cm^-1: BacVan30_series3_1520.zip

PiF-IR data of BacVan harvested after 30 min, overview scan at 1612 cm^-1 and spectra: BacVan30_series3_spectra.zip

PiF-IR data of BacVan harvested after 30 min, zoom scans: BacVan30_series3_zooms.zip

PiF-IR data of Control harvested after 30 min, overview scans: Control30_series3_overviews.zip

PiF-IR data of BacVan harvested after 60 min, overview scans: BacVan60_series3_overviews.zip

PiF-IR data of BacVan harvested after 60 min, zoom position 1: BacVan60_series3_pos1.zip

PiF-IR data of BacVan harvested after 60 min, zoom position 2: BacVan60_Series3_pos2.zip
DOI: 10.5281/zenodo.15421555
title: Mid-infrared photo-induced force microscopy (PiF-IR) on model system Bacillus subtilis - vancomycin

description: This data set contains raw data used for the manuscript:

Title:







Nanochemical cell-surface evaluation in photothermal spectroscopic imaging of antimicrobial interactions in model system Bacillus subtilis and vancomycin

Authors: 







Maryam Ali,a,b‡ Robin Schneider,b,c‡ Anika Strecker,b,d Nila Krishnakumar,a,b Sebastian Unger,a,b Mohammad Soltaninezhad,a,b Johanna Kirchhoff,a,b,e Astrid Tannert,a,b,f Katerina A. Dragounova,a,b,e Rainer Heintzmann,a,b Anne-Dorothea Müller,f Christoph Krafft,a,b Ute Neugebauer,a,b,e,f and Daniela Täuber,a,b 










a Friedrich Schiller University Jena, Jena, Germany.b Leibniz Institute of Photonic Technology, Jena, Germany.c Aalen University of Applied Sciences, Aalen, Germany.d Ernst-Abbe University of Applied Sciences, Jena, Germany.e Jena University Hospital, Jena, Germany.f Jena Biophotonics and Imaging Laboratory, Jena, Germany.g AnfatecInstrumentsAG, Oelsnitz, Germany.‡ These authors contributed equally to this work




Content:

Two of the series of Bacillus subtilis, which were prepared in the group of Ute Neugebauer at Jena University Hospital, Jena, Germany. Each series contained Bacillus subtilis subso. spizizenii (ATCCTM 633TM). The starter culture (60 ml) was divided into two 30 ml flasks. In one of the flasks, 10 µg/ml vancomycin was added. Treated ("BacVan") and untreated ("Control") Bacillus subtilis were harvested after 15 min, 30 min and 60 min from each flask, dropcasted on CaF2 and investigated using fourier transform infrared spectroscopy (FTIR) and mid-IR photo-induced force microscopy (PIF-IR). The following data sets are available here:

Series 2:



FTIR data of BacVan and Control harvested after 30 min: FTIR_BacVan_Control_series2.txt

PiF-IR data of BacVan harvested after 15 min: BacVan15_series2.zip

PiF-IR data of BacVan harvested after 60 min: BacVan60_series2.zip


Series 3:



PiF-IR data of BacVan harvested after 15 min: BacVan15_series3.zip

PiF-IR data of Control harvested after 15 min: Control15_series3.zip

PiF-IR data of BacVan harvested after 30 min, overview scan at 1060 cm^-1: BacVan30_series3_1060.zip

PiF-IR data of BacVan harvested after 30 min, overview scan at 1520 cm^-1: BacVan30_series3_1520.zip

PiF-IR data of BacVan harvested after 30 min, overview scan at 1612 cm^-1 and spectra: BacVan30_series3_spectra.zip

PiF-IR data of BacVan harvested after 30 min, zoom scans: BacVan30_series3_zooms.zip

PiF-IR data of Control harvested after 30 min, overview scans: Control30_series3_overviews.zip

PiF-IR data of BacVan harvested after 60 min, overview scans: BacVan60_series3_overviews.zip

PiF-IR data of BacVan harvested after 60 min, zoom position 1: BacVan60_series3_pos1.zip

PiF-IR data of BacVan harvested after 60 min, zoom position 2: BacVan60_Series3_pos2.zip
DOI: 10.5517/ccdc.csd.cc1nygdg
title: CCDC 1547656: Experimental Crystal Structure Determination

description: Related Article: Taotao Lu,  Chu-Fan Yang,  Li-Yi Zhang,  Fan Fei,  Xue-Tai Chen,  and Zi-Ling Xue|2017|Inorg.Chem.|56|11917|doi:10.1021/acs.inorgchem.7b01896
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.cc1nygfh
title: CCDC 1547657: Experimental Crystal Structure Determination

description: Related Article: Taotao Lu,  Chu-Fan Yang,  Li-Yi Zhang,  Fan Fei,  Xue-Tai Chen,  and Zi-Ling Xue|2017|Inorg.Chem.|56|11917|doi:10.1021/acs.inorgchem.7b01896
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.cc1prqy3
title: CCDC 1571946: Experimental Crystal Structure Determination

description: Related Article: Jungang Deng, Jun Wang, Muhammad Hamid Khan, Ping Yu, Feng Yang, Hong Liang|2018|J.Inorg.Biochem.|185|10|doi:10.1016/j.jinorgbio.2018.04.017
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.cc1prqz4
title: CCDC 1571947: Experimental Crystal Structure Determination

description: Related Article: Yao-Fu Zeng, Wei-Wei Ji, Wen-Xin Lv, Yunyun Chen, Dong-Hang Tan, Qingjiang Li, Honggen Wang|2017|Angew.Chem.,Int.Ed.|56|14707|doi:10.1002/anie.201709070
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.cc1prr06
title: CCDC 1571948: Experimental Crystal Structure Determination

description: Related Article: Qiang Yue,  Zhen Xiao,  Zhengkun Kuang,  Zhengding Su,  Qian Zhang,  Dong Li|2018|Adv.Synth.Catal.|360|1193|doi:10.1002/adsc.201701508
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.cc1prtkt
title: CCDC 1572027: Experimental Crystal Structure Determination

description: Related Article: Sanjeeva K. Arupula,  Soumitra Guin,  Anubha Yadav,  Shaikh M. Mobin,  and Sampak Samanta|2018|J.Org.Chem.|83|2660|doi:10.1021/acs.joc.7b03090
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.cc1prtlv
title: CCDC 1572028: Experimental Crystal Structure Determination

description: Related Article: Sanjeeva K. Arupula,  Soumitra Guin,  Anubha Yadav,  Shaikh M. Mobin,  and Sampak Samanta|2018|J.Org.Chem.|83|2660|doi:10.1021/acs.joc.7b03090
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.cc1prtmw
title: CCDC 1572029: Experimental Crystal Structure Determination

description: Related Article: Sanjeeva K. Arupula,  Soumitra Guin,  Anubha Yadav,  Shaikh M. Mobin,  and Sampak Samanta|2018|J.Org.Chem.|83|2660|doi:10.1021/acs.joc.7b03090
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.cc1prtnx
title: CCDC 1572030: Experimental Crystal Structure Determination

description: Related Article: Sanjeeva K. Arupula,  Soumitra Guin,  Anubha Yadav,  Shaikh M. Mobin,  and Sampak Samanta|2018|J.Org.Chem.|83|2660|doi:10.1021/acs.joc.7b03090
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.cc1prr17
title: CCDC 1571949: Experimental Crystal Structure Determination

description: Related Article: Nor Akmalazura Jani|2017|CSD Communication|||
description: Related Article: Nor Akmalazura Jani, Hasnah Mohd Sirat, Farediah Ahmad, Nurul Iman Aminudin|2021|Nat.Prod.Res.|36|1|doi:10.1080/14786419.2021.1961134
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.cc1prr28
title: CCDC 1571950: Experimental Crystal Structure Determination

description: Related Article: Pragyan Pallavi, Bahadur Sk, Palak Ahir, Abhijit Patra|2017|Chem.-Eur.J.|24|1151|doi:10.1002/chem.201704437
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.cc1prr4b
title: CCDC 1571952: Experimental Crystal Structure Determination

description: Related Article: Wei He, Junpeng Zhuang, Hongguang Du, Zhanhui Yang, Jiaxi Xu|2017|Org.Biomol.Chem.|15|9424|doi:10.1039/C7OB02212C
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.cc1prr5c
title: CCDC 1571953: Experimental Crystal Structure Determination

description: Related Article: Jiaye Li, Howard Ma, Gavin Reid, Alison Edwards, Yuning Hong, Jonathan White, Roger Mulder, Richard O'Hair|2018|Chem.-Eur.J.|24|2070|doi:10.1002/chem.201705448
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.