cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5519/qd.98d2ke8d
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (11 records)
DOI: 10.5281/zenodo.1494918
title: SPACCC_POS

description: [PlanTL/medicine/annotated corpus/guidelines/Part-of-Speech] First version of the Part-of-Speech annotations in the Spanish Clinical Case Corpus that have been carried out by means of the Spanish Clinical Case Corpus Part-of-Speech Tagger based on FreeLing3.1 (SPACCC_POS-TAGGER, https://github.com/PlanTL/SPACCC_POS-TAGGER). Copyright (c) 2018 Secretaría de Estado para el Avance Digital
description: Funded by the Plan de Impulso de las Tecnologías del Lenguaje (Plan TL).
description: {"references": ["Villegas M, de la Pe\u00f1a S, Intxaurrondo A, Santamaria J, Krallinger M. Esfuerzos para fomentar la miner\u00eda de textos en biomedicina m\u00e1s all\u00e1 del ingl\u00e9s: el plan estrat\u00e9gico nacional espa\u00f1ol para las tecnolog\u00edas del lenguaje. Procesamiento del Lenguaje Natural. 2017(59):141-4."]}
DOI: 10.5281/zenodo.2560338
title: SPACCC_TOKEN

description: [PlanTL/medicine/annotated corpus/guidelines/tokenization] First version of the tokenization annotations in the Spanish Clinical Case Corpus that have been carried out by means of the Spanish Clinical Case Corpus Part-of-Speech Tagger based on FreeLing3.1 (SPACCC_POS-TAGGER, https://github.com/PlanTL/SPACCC_POS-TAGGER). Copyright (c) 2018 Secretaría de Estado para el Avance Digital
description: Funded by the Plan de Impulso de las Tecnologías del Lenguaje (Plan TL).
description: {"references": ["Villegas M, de la Pe\u00f1a S, Intxaurrondo A, Santamaria J, Krallinger M. Esfuerzos para fomentar la miner\u00eda de textos en biomedicina m\u00e1s all\u00e1 del ingl\u00e9s: el plan estrat\u00e9gico nacional espa\u00f1ol para las tecnolog\u00edas del lenguaje. Procesamiento del Lenguaje Natural. 2017(59):141-4."]}
DOI: 10.5281/zenodo.1494868
title: SPACCC_TOKEN

description: [PlanTL/medicine/annotated corpus/guidelines/tokenization] First version of the tokenization annotations in the Spanish Clinical Case Corpus that have been carried out by means of the Spanish Clinical Case Corpus Part-of-Speech Tagger based on FreeLing3.1 (SPACCC_POS-TAGGER, https://github.com/PlanTL/SPACCC_POS-TAGGER). Copyright (c) 2018 Secretaría de Estado para el Avance Digital
description: Funded by the Plan de Impulso de las Tecnologías del Lenguaje (Plan TL).
description: {"references": ["Villegas M, de la Pe\u00f1a S, Intxaurrondo A, Santamaria J, Krallinger M. Esfuerzos para fomentar la miner\u00eda de textos en biomedicina m\u00e1s all\u00e1 del ingl\u00e9s: el plan estrat\u00e9gico nacional espa\u00f1ol para las tecnolog\u00edas del lenguaje. Procesamiento del Lenguaje Natural. 2017(59):141-4."]}
DOI: 10.5281/zenodo.2560331
title: SPACCC_SPLIT

description: [PlanTL/medicine/annotated corpus/guidelines/sentence splitting] First version of the sentence splitting annotations in the Spanish Clinical Case Corpus that have been carried out by means of the Spanish Clinical Case Corpus Part-of-Specch Tagger based on FreeLing3.1 (SPACCC_POS-TAGGER, https://github.com/PlanTL/SPACCC_POS-TAGGER). Copyright (c) 2019 Secretaría de Estado para el Avance Digital
description: Funded by the Plan de Impulso de las Tecnologías del Lenguaje (Plan TL).
description: {"references": ["Villegas M, de la Pe\u00f1a S, Intxaurrondo A, Santamaria J, Krallinger M. Esfuerzos para fomentar la miner\u00eda de textos en biomedicina m\u00e1s all\u00e1 del ingl\u00e9s: el plan estrat\u00e9gico nacional espa\u00f1ol para las tecnolog\u00edas del lenguaje. Procesamiento del Lenguaje Natural. 2017(59):141-4."]}
DOI: 10.5281/zenodo.1493454
title: SPACCC_SPLIT

description: [PlanTL/medicine/annotated corpus/guidelines/sentence splitting] First version of the sentence splitting annotations in the Spanish Clinical Case Corpus that have been carried out by means of the Spanish Clinical Case Corpus Part-of-Specch Tagger based on FreeLing3.1 (SPACCC_POS-TAGGER, https://github.com/PlanTL/SPACCC_POS-TAGGER). Copyright (c) 2019 Secretaría de Estado para el Avance Digital
description: Funded by the Plan de Impulso de las Tecnologías del Lenguaje (Plan TL).
description: {"references": ["Villegas M, de la Pe\u00f1a S, Intxaurrondo A, Santamaria J, Krallinger M. Esfuerzos para fomentar la miner\u00eda de textos en biomedicina m\u00e1s all\u00e1 del ingl\u00e9s: el plan estrat\u00e9gico nacional espa\u00f1ol para las tecnolog\u00edas del lenguaje. Procesamiento del Lenguaje Natural. 2017(59):141-4."]}
DOI: 10.18715/ipgp.2022.la5a10rf/1
title: CA3_6_1_b_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/2
title: CA2_8_sl2_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/3
title: CA2_8_sl2_e_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/4
title: CA2_2_f_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/5
title: CA2_1_d_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/6
title: CA2_4_a.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/7
title: ZA0462.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/8
title: CA2_8_abs_f.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/9
title: CA3_6_1_d_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/10
title: ZA0472.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/11
title: CA2_8_abs_e.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/12
title: CA2_8_sl2_d_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/13
title: CA3_3_1_e_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/14
title: CA2_1_f_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/15
title: CA2_8_abs_c.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/16
title: ZA0465.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/17
title: CA2_4_c.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/18
title: CA2_4_d.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/19
title: CA2_2_c_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/20
title: CA2_8_sl2_b_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/21
title: ZA0473.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/22
title: ZA0468.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/23
title: 0_FILE_LIST.tab

description: List of data files
DOI: 10.18715/ipgp.2022.la5a10rf/24
title: CA3_3_1_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/25
title: ZA0463.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/26
title: CA3_6_1_f_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/27
title: CA3_6_1_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/28
title: CA2_8_sl2_f_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/29
title: ZA0469.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/30
title: CA2_4_e.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/31
title: CA2_8_sl2_c_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/32
title: CA2_8_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/33
title: CA2_2_a_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/34
title: CA2_1_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/35
title: CA3_3_1_d_abs.txt

description: :unav
DOI: 10.5281/zenodo.7298491
title: Nitride protonation and NH3 binding versus N–H bond cleavage in uranium nitrides

description: The conversion of metal nitrides to NH3 is an essential step in dinitrogen fixation, but there is limited knowledge of the reactivity of nitrides with protons (H+). Herein, we report comparative studies for the reactions of H+ and NH3 with uranium nitrides, containing different types of ancillary ligands. We show that the differences in ancillary ligands, leads to dramatically different reactivity. The nitride group, in nitride-bridged cationic and anionic diuranium(IV) complexes supported by –N(SiMe3)2 ligands, is resistant toward protonation by weak acids, while stronger acids result in ligand loss by protonolysis. Moreover, the basic –N(SiMe3)2 ligands promote the N–H heterolytic bond cleavage of NH3, yielding a “naked” diuranium complex containing three bridging ligands, a nitride (N3) and two NH2 ligands. Conversely, in the nitride-bridged diuranium(IV) complex supported by –OSi(OtBu)3 ligands, the nitride group is easily protonated to afford NH3, which binds the U(IV) ion strongly, resulting in a mononuclear U–NH3 complex, where NH3 can be displaced by addition of strong acids. Furthermore, the U– OSi(OtBu)3 bonds were found to be stable, even in the presence of stronger acids, such as NH4BPh4, therefore indicating that –OSi(OtBu)3 supporting ligands are well suited to be used when acidic conditions are required, such as in the H+/e mediated catalytic conversion of N2 to NH3.
DOI: 10.5281/zenodo.7298490
title: Nitride protonation and NH3 binding versus N–H bond cleavage in uranium nitrides

description: The conversion of metal nitrides to NH3 is an essential step in dinitrogen fixation, but there is limited knowledge of the reactivity of nitrides with protons (H+). Herein, we report comparative studies for the reactions of H+ and NH3 with uranium nitrides, containing different types of ancillary ligands. We show that the differences in ancillary ligands, leads to dramatically different reactivity. The nitride group, in nitride-bridged cationic and anionic diuranium(IV) complexes supported by –N(SiMe3)2 ligands, is resistant toward protonation by weak acids, while stronger acids result in ligand loss by protonolysis. Moreover, the basic –N(SiMe3)2 ligands promote the N–H heterolytic bond cleavage of NH3, yielding a “naked” diuranium complex containing three bridging ligands, a nitride (N3) and two NH2 ligands. Conversely, in the nitride-bridged diuranium(IV) complex supported by –OSi(OtBu)3 ligands, the nitride group is easily protonated to afford NH3, which binds the U(IV) ion strongly, resulting in a mononuclear U–NH3 complex, where NH3 can be displaced by addition of strong acids. Furthermore, the U– OSi(OtBu)3 bonds were found to be stable, even in the presence of stronger acids, such as NH4BPh4, therefore indicating that –OSi(OtBu)3 supporting ligands are well suited to be used when acidic conditions are required, such as in the H+/e mediated catalytic conversion of N2 to NH3.
DOI: 10.18715/ipgp.2022.la5a10rf/36
title: CA3_6_1_e_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/37
title: ZA0464.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/38
title: CAS_29Si_NMR.tab

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/39
title: CA2_1_b_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/40
title: CA3_3_1b_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/41
title: CA2_2_b_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/42
title: ZA0467.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/43
title: ZA0476.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/44
title: CA2_1_e_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/45
title: ZA0478.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/46
title: ZA0466.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/47
title: ZA0477.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/48
title: ZA0470.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/49
title: CA2_8_abs_b.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/50
title: CA2_4_b.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/51
title: CA3_6_1_c_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/52
title: CA2_4_f.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/53
title: ZA0475.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/54
title: CA2_1_c_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/55
title: CA2_2_e_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/56
title: CA2_2_d_abs.txt

description: :unav
DOI: 10.18715/ipgp.2022.la5a10rf/57
title: ZA0471.txt

description: :unav
DOI: 10.5281/zenodo.2205690
title: MeSpEn_Glossaries

description: [PlanTL/medicine/lexical/terminological resource] This repository contains forty-six bilingual medical glossaries for various language pairs generated from free online medical glossaries and dictionaries made by professional translators. Copyright (c) 2018 Secretaría de Estado para el Avance Digital
description: Funded by the Plan de Impulso de las Tecnologías del Lenguaje (Plan TL).
description: {"references": ["Villegas M, Intxaurrondo A, Gonzalez-Agirre A, Marimon M, Krallinger M. The MeSpEN resource for English-Spanish medical machine translation and terminologies: census of parallel corpora, glossaries and term translations. InProceedings of the LREC 2018 Workshop \"MultilingualBIO: Multilingual Biomedical Text Processing\", Paris, France. European Language Resources Association (ELRA) 2018 May 8."]}
DOI: 10.18715/ipgp.2022.la5a10rf/58
title: CA2_8_abs_d.txt

description: :unav
DOI: 10.5281/zenodo.1493392
title: MeSpEn_Glossaries

description: [PlanTL/medicine/lexical/terminological resource] This repository contains forty-six bilingual medical glossaries for various language pairs generated from free online medical glossaries and dictionaries made by professional translators. Copyright (c) 2018 Secretaría de Estado para el Avance Digital
description: Funded by the Plan de Impulso de las Tecnologías del Lenguaje (Plan TL).
description: {"references": ["Villegas M, Intxaurrondo A, Gonzalez-Agirre A, Marimon M, Krallinger M. The MeSpEN resource for English-Spanish medical machine translation and terminologies: census of parallel corpora, glossaries and term translations. InProceedings of the LREC 2018 Workshop \"MultilingualBIO: Multilingual Biomedical Text Processing\", Paris, France. European Language Resources Association (ELRA) 2018 May 8."]}
DOI: 10.18715/ipgp.2022.la5a10rf
title: Raman, Infrared and Nuclear Magnetic Resonance Spectroscopy Data on Water-bearing Calcium Aluminosilicate Glasses

description: This dataset comprises the Raman, Infrared and Nuclear Magnetic Resonance spectral data associated with the publication Le Losq et al., 2022, Comptes Rendus. Géoscience 354, 1–27.
DOI: 10.5281/zenodo.7051056
title: Raw data for "Complete Alignment of a KB-Mirror System guided by Ptychography"

description: All raw datasets for each figure presented in the article.
description: {"references": ["Kahnt, Maik et al. (2022). Complete alignment of a KB-mirror system guided by ptychography - https://doi.org/10.1364/OE.470591"]}
DOI: 10.5281/zenodo.7051055
title: Raw data for "Complete Alignment of a KB-Mirror System guided by Ptychography"

description: All raw datasets for each figure presented in the article.
description: {"references": ["Kahnt, Maik et al. (2022). Complete alignment of a KB-mirror system guided by ptychography - https://doi.org/10.1364/OE.470591"]}
DOI: 10.5281/zenodo.4897935
title: Supplementary Materials: Developers Activity Satisfaction and Performance during the COVID-19 Pandemic

description: Following the onset of the COVID-19 pandemic and subsequent lockdowns, the daily lives of software engineers were heavily disrupted as they were abruptly forced to work remotely from home. To better understand and contrast typical working days in this new reality with work in pre-pandemic times, we conducted one exploratory ($N$ = 192) and one confirmatory study ($N$ = 290) with software engineers recruited remotely. Specifically, we build on self-determination theory to evaluate whether and how specific activities are associated with software engineers' satisfaction and productivity. To explore the subject domain, we first ran a two-wave longitudinal study. We found that the time software engineers spent on specific activities (e.g., coding, bugfixing, helping others) while working from home was similar to pre-pandemic times. Also, the amount of time developers spent on each activity was unrelated to their general well-being, perceived productivity, and other variables such as basic needs. Our confirmatory study found that activity-specific variables (e.g., how much autonomy software engineers had during coding) do predict activity satisfaction and productivity but not by activity-independent variables such as general resilience or a good work-life balance. Interestingly, we found that satisfaction and autonomy were significantly higher when software engineers were helping others and lower when they were bugfixing. Finally, we discuss implications for software engineers, management, and researchers. In particular, active company policies to support developers' need for autonomy, relatedness, and competence appear particularly effective in a WFH context.
DOI: 10.5281/zenodo.4897936
title: Developers Tasks Performance during the COVID-19 Pandemic

description: Following the onset of the COVID-19 pandemic and subsequent lockdowns, software engineers' daily life was disrupted and abruptly forced into remote working from home. Across one exploratory and one confirmatory studies (N = 482), we tested whether a typical working day is different to pre-pandemic times and whether specific tasks are associated with well-being and productivity. To explore the subject domain, we first run a two-wave longitudinal study, where we found that the time software engineers spent doing specific tasks (e.g., coding, bugfixing, helping others) from home was similar to pre-pandemic times. Also, the amount of time developers spent on each activity was unrelated to their general well-being, perceived productivity, and other variables such as basic needs. In our confirmatory investigation, we found that task satisfaction and productivity are predicted by task-specific variables (e.g., how much autonomy software engineers had) but not by task-independent variables such as resilience or a good work-life balance. Additionally, we found that satisfaction and autonomy were significantly above average when software engineers were helping others and lower when they were bugfixing. In contrast, autonomy was lower during meetings and when writing emails. We discuss implications for software engineers, management, and methodological implications.
DOI: 10.5281/zenodo.5907035
title: Supplementary Materials: Developers Activity Satisfaction and Performance during the COVID-19 Pandemic

description: Following the onset of the COVID-19 pandemic and subsequent lockdowns, software engineers' daily life was disrupted and they were abruptly forced into working remotely from home. Across one exploratory and one confirmatory study ($N$ = 482), we tested whether a typical working day is different to pre-pandemic times and whether specific activities are associated with activity-specific satisfaction and productivity. To explore the subject domain, we first run a two-wave longitudinal study, where we found that the time software engineers spent doing specific activities (e.g., coding, bugfixing, helping others) from home was similar to pre-pandemic times. Also, the amount of time developers spent on each activity was unrelated to their general well-being, perceived productivity, and other variables such as basic needs. In our confirmatory study, we found that activity satisfaction and productivity are predicted by activity-specific variables (e.g., how much autonomy software engineers had during coding) but not by activity-independent variables such as general resilience or a good work-life balance. Additionally, we found that satisfaction and autonomy were significantly higher when software engineers were helping others and lower when they were bugfixing. In contrast, autonomy was lower during meetings and when writing emails. Also, contrary to anecdotal evidence, software engineers' satisfaction and productivity during meetings was not lower compared to other activities. Finally, we discuss implications for software engineers, management, and researchers. In particular, active company policies to support developers' need for autonomy, relatedness, and competence appear to be particularly effective in a WFH context.
DOI: 10.5281/zenodo.7298506
title: Supplementary Materials: Developers Activity Satisfaction and Performance during the COVID-19 Pandemic

description: Following the onset of the COVID-19 pandemic and subsequent lockdowns, the daily lives of software engineers were heavily disrupted as they were abruptly forced to work remotely from home. To better understand and contrast typical working days in this new reality with work in pre-pandemic times, we conducted one exploratory ($N$ = 192) and one confirmatory study ($N$ = 290) with software engineers recruited remotely. Specifically, we build on self-determination theory to evaluate whether and how specific activities are associated with software engineers' satisfaction and productivity. To explore the subject domain, we first ran a two-wave longitudinal study. We found that the time software engineers spent on specific activities (e.g., coding, bugfixing, helping others) while working from home was similar to pre-pandemic times. Also, the amount of time developers spent on each activity was unrelated to their general well-being, perceived productivity, and other variables such as basic needs. Our confirmatory study found that activity-specific variables (e.g., how much autonomy software engineers had during coding) do predict activity satisfaction and productivity but not by activity-independent variables such as general resilience or a good work-life balance. Interestingly, we found that satisfaction and autonomy were significantly higher when software engineers were helping others and lower when they were bugfixing. Finally, we discuss implications for software engineers, management, and researchers. In particular, active company policies to support developers' need for autonomy, relatedness, and competence appear particularly effective in a WFH context.
DOI: 10.6084/m9.figshare.21510051.v1
title: Supplementary Information for Diverse methylmercury (MeHg) producers and degraders inhabit acid mine drainage sediments but only a few taxa correlate with MeHg accumulation

description: Supplementary Information for Diverse methylmercury (MeHg) producers and degraders inhabit acid mine drainage sediments but only a few taxa correlate with MeHg accumulation, including Supplementary Methods，Supplementary Results, Figure S1-S13 and Table S11-S12.
DOI: 10.6084/m9.figshare.21510051
title: Supplementary Information for Diverse methylmercury (MeHg) producers and degraders inhabit acid mine drainage sediments but only a few taxa correlate with MeHg accumulation

description: Supplementary Information for Diverse methylmercury (MeHg) producers and degraders inhabit acid mine drainage sediments but only a few taxa correlate with MeHg accumulation, including Supplementary Methods，Supplementary Results, Figure S1-S13 and Table S11-S12.
DOI: 10.5517/ccdc.csd.cc2cj8ck
title: CCDC 2190378: Experimental Crystal Structure Determination

description: Related Article: Christopher M. Caroff, Gregory S. Girolami|2022|Inorg.Chem.|61|16740|doi:10.1021/acs.inorgchem.2c02545
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.cc2cj8dl
title: CCDC 2190379: Experimental Crystal Structure Determination

description: Related Article: Christopher M. Caroff, Gregory S. Girolami|2022|Inorg.Chem.|61|16740|doi:10.1021/acs.inorgchem.2c02545
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.