cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc266lpq
title: CCDC 2032133: Experimental Crystal Structure Determination

description: Related Article: Clemens Richert, Felix Krupp, Marie-Idrissa Picher, Wolfgang Frey, Bernd Plietker|2021|Synlett|32|350|doi:10.1055/a-1293-9867
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: 10.15468/dl.qbhwdj
title: Occurrence Download

description: A dataset containing 674 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "BasisOfRecord is one of (Human Observation, Specimen)",
 "TaxonKey is Scaphyglottis livida"
 ]
}

 The dataset includes 674 records from 49 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056410-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/ccdc.csd.cc266m02
title: CCDC 2032143: Experimental Crystal Structure Determination

description: Related Article: Fuming Xiao, Xiaoqing Liu, Kangkang Lin, Yun-Bing Zhou, Wenxia Gao, yunxiang Lei, Miaochang Liu, Xiaobo Huang, Huayue Wu|2021|J.Phys.Chem.C|125|16792|doi:10.1021/acs.jpcc.1c04340
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.cc266mcf
title: CCDC 2032154: Experimental Crystal Structure Determination

description: Related Article: Joanna Bojarska, Andrzej Fruziński, Waldemar Maniukiewicz|2020|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.cc266m13
title: CCDC 2032144: Experimental Crystal Structure Determination

description: Related Article: Fuming Xiao, Xiaoqing Liu, Kangkang Lin, Yun-Bing Zhou, Wenxia Gao, yunxiang Lei, Miaochang Liu, Xiaobo Huang, Huayue Wu|2021|J.Phys.Chem.C|125|16792|doi:10.1021/acs.jpcc.1c04340
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.cc266m24
title: CCDC 2032145: Experimental Crystal Structure Determination

description: Related Article: Fuming Xiao, Xiaoqing Liu, Kangkang Lin, Yun-Bing Zhou, Wenxia Gao, yunxiang Lei, Miaochang Liu, Xiaobo Huang, Huayue Wu|2021|J.Phys.Chem.C|125|16792|doi:10.1021/acs.jpcc.1c04340
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.cc266m35
title: CCDC 2032146: Experimental Crystal Structure Determination

description: Related Article: Fuming Xiao, Xiaoqing Liu, Kangkang Lin, Yun-Bing Zhou, Wenxia Gao, yunxiang Lei, Miaochang Liu, Xiaobo Huang, Huayue Wu|2021|J.Phys.Chem.C|125|16792|doi:10.1021/acs.jpcc.1c04340
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.cc266mbd
title: CCDC 2032153: Experimental Crystal Structure Determination

description: Related Article: N.F.Lazareva, E.A.Zelbst|2021|Izv.Akad.Nauk SSSR,Ser.Khim.|70|1349|doi:10.1007/s11172-021-3222-3
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: 10.25505/fiz.icsd.cc266mdg
title: CSD 2032155: Experimental Crystal Structure Determination

description: Related Article: Alexandra Morscher, Matthew Dyer, Benjamin Duff, Guopeng Han, Jacinthe Gamon, Luke Daniels, Yun Dang, Wesley Surta, Craig Robertson, Frederic Blanc, John Claridge, Matthew Rosseinsky|2021|Chem.Mater.|33|2206|doi:10.1021/acs.chemmater.1c00157
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.cc266mrt
title: CCDC 2032166: Experimental Crystal Structure Determination

description: Related Article: Phil Liebing,  Florian Oehler,  Juliane Witzorke,  Marten Schmeide|2020|ChemRxiv|||doi:10.26434/chemrxiv.12966737
description: Related Article: Phil Liebing, Florian Oehler, Juliane Witzorke, Marten Schmeide|2020|CrystEngComm|22|7838|doi:10.1039/D0CE01389G
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.cc266msv
title: CCDC 2032167: Experimental Crystal Structure Determination

description: Related Article: Phil Liebing,  Florian Oehler,  Juliane Witzorke,  Marten Schmeide|2020|ChemRxiv|||doi:10.26434/chemrxiv.12966737
description: Related Article: Phil Liebing, Florian Oehler, Juliane Witzorke, Marten Schmeide|2020|CrystEngComm|22|7838|doi:10.1039/D0CE01389G
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.cc266mtw
title: CCDC 2032168: Experimental Crystal Structure Determination

description: Related Article: Phil Liebing,  Florian Oehler,  Juliane Witzorke,  Marten Schmeide|2020|ChemRxiv|||doi:10.26434/chemrxiv.12966737
description: Related Article: Phil Liebing, Florian Oehler, Juliane Witzorke, Marten Schmeide|2020|CrystEngComm|22|7838|doi:10.1039/D0CE01389G
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.cc266mvx
title: CCDC 2032169: Experimental Crystal Structure Determination

description: Related Article: Phil Liebing,  Florian Oehler,  Juliane Witzorke,  Marten Schmeide|2020|ChemRxiv|||doi:10.26434/chemrxiv.12966737
description: Related Article: Phil Liebing, Florian Oehler, Juliane Witzorke, Marten Schmeide|2020|CrystEngComm|22|7838|doi:10.1039/D0CE01389G
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.cc266mwy
title: CCDC 2032170: Experimental Crystal Structure Determination

description: Related Article: Phil Liebing,  Florian Oehler,  Juliane Witzorke,  Marten Schmeide|2020|ChemRxiv|||doi:10.26434/chemrxiv.12966737
description: Related Article: Phil Liebing, Florian Oehler, Juliane Witzorke, Marten Schmeide|2020|CrystEngComm|22|7838|doi:10.1039/D0CE01389G
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.17441074
title: Replication Package: On the Impact of Requirement Smells in LLM-Based Code Generation

description: Context: In many LLM-driven engineering tasks, software requirements serve as input to guide code generation, functioning as structured prompts that shape LLM behavior. However, the influence of requirement quality on the correctness of LLM-generated code remains largely unexplored.Method: To address this gap, we conducted a controlled experiment to evaluate how smelly requirements, i.e., requirements exhibiting potential defects, affect functional correctness of LLMs in code generation. Using a benchmark consisting of requirements and corresponding system tests for four small game applications, we progressively introduced three different smell categories into otherwise clear requirements and analyzed their influence on the functional correctness of the generated implementations. 

Results: Our findings show that semantic smells cause the largest degradation, syntactic smells have moderate effects, and lexical smells have limited overall impact but can still influence performance in specific contexts. These results highlight that not all smell categories affect LLMs equally. 

Contribution: This work contributes to closing the empirical gap between requirements quality and LLM behavior. The insights gained from the controlled experiment provide actionable insights for specifying requirements that optimize the functional correctness of LLM-generated code. Ultimately, this study calls for more requirements engineering in LLM-driven software development.
DOI: 10.5281/zenodo.17441075
title: Replication Package: On the Impact of Requirement Smells in LLM-Based Code Generation

description: Context: In many LLM-driven engineering tasks, software requirements serve as input to guide code generation, functioning as structured prompts that shape LLM behavior. However, the influence of requirement quality on the correctness of LLM-generated code remains largely unexplored.Method: To address this gap, we conducted a controlled experiment to evaluate how smelly requirements, i.e., requirements exhibiting potential defects, affect functional correctness of LLMs in code generation. Using a benchmark consisting of requirements and corresponding system tests for four small game applications, we progressively introduced three different smell categories into otherwise clear requirements and analyzed their influence on the functional correctness of the generated implementations. 

Results: Our findings show that semantic smells cause the largest degradation, syntactic smells have moderate effects, and lexical smells have limited overall impact but can still influence performance in specific contexts. These results highlight that not all smell categories affect LLMs equally. 

Contribution: This work contributes to closing the empirical gap between requirements quality and LLM behavior. The insights gained from the controlled experiment provide actionable insights for specifying requirements that optimize the functional correctness of LLM-generated code. Ultimately, this study calls for more requirements engineering in LLM-driven software development.
DOI: 10.5517/ccdc.csd.cc266mxz
title: CCDC 2032171: Experimental Crystal Structure Determination

description: Related Article: Phil Liebing,  Florian Oehler,  Juliane Witzorke,  Marten Schmeide|2020|ChemRxiv|||doi:10.26434/chemrxiv.12966737
description: Related Article: Phil Liebing, Florian Oehler, Juliane Witzorke, Marten Schmeide|2020|CrystEngComm|22|7838|doi:10.1039/D0CE01389G
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.cc266my0
title: CCDC 2032172: Experimental Crystal Structure Determination

description: Related Article: Phil Liebing,  Florian Oehler,  Juliane Witzorke,  Marten Schmeide|2020|ChemRxiv|||doi:10.26434/chemrxiv.12966737
description: Related Article: Phil Liebing, Florian Oehler, Juliane Witzorke, Marten Schmeide|2020|CrystEngComm|22|7838|doi:10.1039/D0CE01389G
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.cc266mz1
title: CCDC 2032173: Experimental Crystal Structure Determination

description: Related Article: Mesoun A. A. Al-Nubi, Aliyu M. Hamisu, Azhar Ariffin, Jinfeng Zhang, George K. H. Shimizu, Hongil Jo, Kang Min Ok, Arief C. Wibowo|2021|J.Coord.Chem.|74|1|doi:10.1080/00958972.2021.1921167
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.cc266n69
title: CCDC 2032180: Experimental Crystal Structure Determination

description: Related Article: Eva Schiebel, Maria Voccia, Lucia Caporaso, Stefan Mecking|2021|ACS Catalysis|11|5358|doi:10.1021/acscatal.1c00778
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.cc266n7b
title: CCDC 2032181: Experimental Crystal Structure Determination

description: Related Article: Eva Schiebel, Maria Voccia, Lucia Caporaso, Stefan Mecking|2021|ACS Catalysis|11|5358|doi:10.1021/acscatal.1c00778
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.cc266n8c
title: CCDC 2032182: Experimental Crystal Structure Determination

description: Related Article: Eva Schiebel, Maria Voccia, Lucia Caporaso, Stefan Mecking|2021|ACS Catalysis|11|5358|doi:10.1021/acscatal.1c00778
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: 10.15468/dl.gtj7mu
title: Occurrence Download

description: A dataset containing 14 species occurrences available in GBIF matching the query:
{
 "and" : [
 "GadmGid is CHN.28_1",
 "TaxonKey is Gagea alberti"
 ]
}

 The dataset includes 14 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056411-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/ccdc.csd.cc224bp8
title: CCDC 1910799: Experimental Crystal Structure Determination

description: Related Article: Jannick Guschlbauer, Tobias Vollgraff, Lars Hendrik Finger, Klaus Harms, Jörg Sundermeyer|2021|ChemistryOpen|10|83|doi:10.1002/open.202000347
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.cc266n9d
title: CCDC 2032183: Experimental Crystal Structure Determination

description: Related Article: Eva Schiebel, Maria Voccia, Lucia Caporaso, Stefan Mecking|2021|ACS Catalysis|11|5358|doi:10.1021/acscatal.1c00778
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.cc266p6b
title: CCDC 2032211: Experimental Crystal Structure Determination

description: Related Article: Nadezhda V. Stoletova, Andrey D. Moshchenkov, Alexander F. Smol'yakov, Zalina T. Gugkaeva, Victor I. Maleev, Dmitry Katayev, Vladimir A. Larionov|2021|Helv.Chim.Acta|104|e2000193|doi:10.1002/hlca.202000193
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.cc266p7c
title: CCDC 2032212: Experimental Crystal Structure Determination

description: Related Article: Nadezhda V. Stoletova, Andrey D. Moshchenkov, Alexander F. Smol'yakov, Zalina T. Gugkaeva, Victor I. Maleev, Dmitry Katayev, Vladimir A. Larionov|2021|Helv.Chim.Acta|104|e2000193|doi:10.1002/hlca.202000193
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.cc266pch
title: CCDC 2032216: Experimental Crystal Structure Determination

description: Related Article: Carsten Lüdtke,  Sebastian Sobottka,  Julian Heinrich,  Phil Liebing,  Stefanie Wedepohl,  Biprajit Sarkar,  Nora Kulak|2021|Chem.-Eur.J.|27|3273|doi:10.1002/chem.202004594
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.cc266pdj
title: CCDC 2032217: Experimental Crystal Structure Determination

description: Related Article: Carsten Lüdtke,  Sebastian Sobottka,  Julian Heinrich,  Phil Liebing,  Stefanie Wedepohl,  Biprajit Sarkar,  Nora Kulak|2021|Chem.-Eur.J.|27|3273|doi:10.1002/chem.202004594
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: 10.25505/fiz.icsd.cc266pfk
title: CSD 2032218: Experimental Crystal Structure Determination

description: Related Article: Ekaterina A. Stroganova, Sergey I. Troyanov, Igor V. Morozov, Alexey N. Kuznetsov|2020|Crystals|10|940|doi:10.3390/cryst10100940
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.cc266pmr
title: CCDC 2032224: Experimental Crystal Structure Determination

description: Related Article: Ligia R. Gomes, John N Low, Alesssandra C. Pinheiro, Marcos V.N. de Souza, James L. Wardell|2021|J.Mol.Struct.|1230|129907|doi:10.1016/j.molstruc.2021.129907
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.cc266qdk
title: CCDC 2032248: Experimental Crystal Structure Determination

description: Related Article: Shuai Huang, Fei-Fei Tong, Da-Chang Bai, Gao-Peng Zhang, Yang-Jie Jiang, Bo Zhang, Xuebing Leng, Ying-Long Guo, Xiao-Long Wan, Xingang Zhang, Chang-Hua Ding, Xue-Long Hou|2021|Nat.Commun.|12|6511|doi:10.1038/s41467-021-26667-0
description: Related Article: shuai huang|2021|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.