cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1nll72
title: CCDC 1537204: Experimental Crystal Structure Determination

description: Related Article: David Schmiel, Holger Butenschön|2017|Eur.J.Org.Chem.|2017|3041|doi:10.1002/ejoc.201700358
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.cc1nll83
title: CCDC 1537205: Experimental Crystal Structure Determination

description: Related Article: Geetmani Singh Nongthombam, Rishanlang Nongkhlaw|2018|Synth.Commun.|48|541|doi:10.1080/00397911.2017.1410893
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.cc1nll94
title: CCDC 1537206: Experimental Crystal Structure Determination

description: Related Article: Heng Ya Gao, Wen Li Peng, Pan Pan Meng, Xue Feng Feng, Jian Qiang Li, Hui Qiong Wu, Chang Sheng Yan, Yang Yang Xiong, Feng Luo|2017|Chem.Commun.|53|5737|doi:10.1039/C7CC01898C
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.cc1nllb5
title: CCDC 1537207: Experimental Crystal Structure Determination

description: Related Article: Heng Ya Gao, Wen Li Peng, Pan Pan Meng, Xue Feng Feng, Jian Qiang Li, Hui Qiong Wu, Chang Sheng Yan, Yang Yang Xiong, Feng Luo|2017|Chem.Commun.|53|5737|doi:10.1039/C7CC01898C
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.cc1nllc6
title: CCDC 1537208: Experimental Crystal Structure Determination

description: Related Article: Heng Ya Gao, Wen Li Peng, Pan Pan Meng, Xue Feng Feng, Jian Qiang Li, Hui Qiong Wu, Chang Sheng Yan, Yang Yang Xiong, Feng Luo|2017|Chem.Commun.|53|5737|doi:10.1039/C7CC01898C
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.cc1nlld7
title: CCDC 1537209: Experimental Crystal Structure Determination

description: Related Article: Andreas Eichhöfer, Michael Kühn, Sergei Lebedkin, Max Kehry, Manfred. M. Kappes, Florian Weigend|2017|Inorg.Chem.|56|9330|doi:10.1021/acs.inorgchem.7b01495
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.cc1nllf8
title: CCDC 1537210: Experimental Crystal Structure Determination

description: Related Article: Andreas Eichhöfer, Michael Kühn, Sergei Lebedkin, Max Kehry, Manfred. M. Kappes, Florian Weigend|2017|Inorg.Chem.|56|9330|doi:10.1021/acs.inorgchem.7b01495
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.cc1nllg9
title: CCDC 1537211: Experimental Crystal Structure Determination

description: Related Article: Andreas Eichhöfer, Michael Kühn, Sergei Lebedkin, Max Kehry, Manfred. M. Kappes, Florian Weigend|2017|Inorg.Chem.|56|9330|doi:10.1021/acs.inorgchem.7b01495
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.cc1nllhb
title: CCDC 1537212: Experimental Crystal Structure Determination

description: Related Article: C.T.Zeyrek, Z.Hayvali, H.Ünver, A.Elmali|2019|Zh.Strukt.Khim.|60|536|doi:10.1134/S0022476619040048
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.cc1nlljc
title: CCDC 1537213: Experimental Crystal Structure Determination

description: Related Article: Heng Ya Gao, Wen Li Peng, Pan Pan Meng, Xue Feng Feng, Jian Qiang Li, Hui Qiong Wu, Chang Sheng Yan, Yang Yang Xiong, Feng Luo|2017|Chem.Commun.|53|5737|doi:10.1039/C7CC01898C
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.cc1nllkd
title: CCDC 1537214: Experimental Crystal Structure Determination

description: Related Article: Heng Ya Gao, Wen Li Peng, Pan Pan Meng, Xue Feng Feng, Jian Qiang Li, Hui Qiong Wu, Chang Sheng Yan, Yang Yang Xiong, Feng Luo|2017|Chem.Commun.|53|5737|doi:10.1039/C7CC01898C
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.cc1nlllf
title: CCDC 1537215: Experimental Crystal Structure Determination

description: Related Article: Heng Ya Gao, Wen Li Peng, Pan Pan Meng, Xue Feng Feng, Jian Qiang Li, Hui Qiong Wu, Chang Sheng Yan, Yang Yang Xiong, Feng Luo|2017|Chem.Commun.|53|5737|doi:10.1039/C7CC01898C
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.cc1nllpj
title: CCDC 1537218: Experimental Crystal Structure Determination

description: Related Article: Heng Ya Gao, Wen Li Peng, Pan Pan Meng, Xue Feng Feng, Jian Qiang Li, Hui Qiong Wu, Chang Sheng Yan, Yang Yang Xiong, Feng Luo|2017|Chem.Commun.|53|5737|doi:10.1039/C7CC01898C
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.cc1nllqk
title: CCDC 1537219: Experimental Crystal Structure Determination

description: Related Article: Heng Ya Gao, Wen Li Peng, Pan Pan Meng, Xue Feng Feng, Jian Qiang Li, Hui Qiong Wu, Chang Sheng Yan, Yang Yang Xiong, Feng Luo|2017|Chem.Commun.|53|5737|doi:10.1039/C7CC01898C
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.cc1nllrl
title: CCDC 1537220: Experimental Crystal Structure Determination

description: Related Article: Heng Ya Gao, Wen Li Peng, Pan Pan Meng, Xue Feng Feng, Jian Qiang Li, Hui Qiong Wu, Chang Sheng Yan, Yang Yang Xiong, Feng Luo|2017|Chem.Commun.|53|5737|doi:10.1039/C7CC01898C
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.cc1nllsm
title: CCDC 1537221: Experimental Crystal Structure Determination

description: Related Article: Heng Ya Gao, Wen Li Peng, Pan Pan Meng, Xue Feng Feng, Jian Qiang Li, Hui Qiong Wu, Chang Sheng Yan, Yang Yang Xiong, Feng Luo|2017|Chem.Commun.|53|5737|doi:10.1039/C7CC01898C
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.cc1nlm51
title: CCDC 1537233: Experimental Crystal Structure Determination

description: Related Article: Xing-Pu Lv, Dong-Hui Wei, Guang Yang|2017|Inorg.Chem.|56|11310|doi:10.1021/acs.inorgchem.7b01717
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.cc1nlmql
title: CCDC 1537250: Experimental Crystal Structure Determination

description: Related Article: Heng Ya Gao, Wen Li Peng, Pan Pan Meng, Xue Feng Feng, Jian Qiang Li, Hui Qiong Wu, Chang Sheng Yan, Yang Yang Xiong, Feng Luo|2017|Chem.Commun.|53|5737|doi:10.1039/C7CC01898C
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.cc1nlm62
title: CCDC 1537234: Experimental Crystal Structure Determination

description: Related Article: Xing-Pu Lv, Dong-Hui Wei, Guang Yang|2017|Inorg.Chem.|56|11310|doi:10.1021/acs.inorgchem.7b01717
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.17428215
title: Supplementary Research Data for "Accurate 19F NMR Chemical Shifts in Fe(II) Complexes with the LH20t Local Hybrid Functional"

description: OverviewThis repository contains all computational and experimental data supporting the results presented in the above publication. The dataset includes input and output files from geometry optimizations, chemical-shift calculations, and experimental spectra for the Fe(II) complexes discussed in the main text and Supporting Information.

Geometry OptimizationsThis section contains all input (.inp), and Cartesian coordinate (.xyz) files from geometry optimizations and in addition output (.out) files for single-point calculations performed for spin multiplicities M = 1, 3, and 5.Scope:    •    Ten Fe(II) complexes discussed in the main study.    •    Systems from Case Study I: Isomerism and Case Study II: Conformational Flexibility.    •    Structure: Each subdirectory corresponds to one molecular species and contains all associated calculation files. Directory names follow the nomenclature presented in Figure 2 and Table 2 of the main manuscript.    •    CREST Conformers: For Case Study II, the ten conformers are labeled by their conformer numbers from the original CREST conformational sampling.

 

Chemical Shift CalculationsThis section provides all TURBOMOLE input and output files (control, coord, and mpshift) used to compute the ¹⁹F, ¹H, and ¹³C NMR chemical shifts reported in the main text and Supporting Information.Systems included:    •    All unique Fe(II) isomers extracted from the CREST search.    •    The ten Fe(II) complexes discussed in the main study.    •    Reference compounds used for calibration of the experimental NMR chemical-shift scale.Processed Data: The corresponding .csv and .ods files summarize calculated and experimental chemical shifts for all combinations of density functional, basis set, and relativistic correction scheme examined in the study.

 

Experimental SpectraThe folder also includes the experimental NMR (¹H, ¹³C, ¹⁹F), IR, UV–Vis, and mass spectra for the six Fe(II) complexes synthesized in this work:    •    Fe-phen-3-5-CF₃-2    •    Fe-bpy-4,4-F-3    •    Fe-bpy-4,4-CF₃-3    •    Fe-tpy-ph-4-F-2    •    Fe-tpp-F₂₀    •    Fe-pc-F₁₆ReproducibilityAll files are ready to reproduce the calculations using:    •    TURBOMOLE v7.7 (or newer) for NMR shielding calculations.    •    ORCA v5.0.3 (or newer) for geometry optimizations and single-point energy calculations.Each subdirectory represents a complete and self-contained calculation. Running the provided input files under the indicated software versions will reproduce the reported results.
DOI: 10.5517/ccdc.csd.cc1nlm73
title: CCDC 1537235: Experimental Crystal Structure Determination

description: Related Article: Xing-Pu Lv, Dong-Hui Wei, Guang Yang|2017|Inorg.Chem.|56|11310|doi:10.1021/acs.inorgchem.7b01717
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.cc1nlm95
title: CCDC 1537237: Experimental Crystal Structure Determination

description: Related Article: Fabio Del Bello, Alessandro Bonifazi, Gianfabio Giorgioni, Riccardo Petrelli, Wilma Quaglia, Angela Altomare, Aurelia Falcicchio, Rosanna Matucci, Giulio Vistoli, Alessandro Piergentili|2017|Eur.J.Med.Chem.|137|327|doi:10.1016/j.ejmech.2017.06.004
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.17428214
title: Supplementary Research Data for "Accurate 19F NMR Chemical Shifts in Fe(II) Complexes with the LH20t Local Hybrid Functional"

description: OverviewThis repository contains all computational and experimental data supporting the results presented in the above publication. The dataset includes input and output files from geometry optimizations, chemical-shift calculations, and experimental spectra for the Fe(II) complexes discussed in the main text and Supporting Information.

Geometry OptimizationsThis section contains all input (.inp), and Cartesian coordinate (.xyz) files from geometry optimizations and in addition output (.out) files for single-point calculations performed for spin multiplicities M = 1, 3, and 5.Scope:    •    Ten Fe(II) complexes discussed in the main study.    •    Systems from Case Study I: Isomerism and Case Study II: Conformational Flexibility.    •    Structure: Each subdirectory corresponds to one molecular species and contains all associated calculation files. Directory names follow the nomenclature presented in Figure 2 and Table 2 of the main manuscript.    •    CREST Conformers: For Case Study II, the ten conformers are labeled by their conformer numbers from the original CREST conformational sampling.

 

Chemical Shift CalculationsThis section provides all TURBOMOLE input and output files (control, coord, and mpshift) used to compute the ¹⁹F, ¹H, and ¹³C NMR chemical shifts reported in the main text and Supporting Information.Systems included:    •    All unique Fe(II) isomers extracted from the CREST search.    •    The ten Fe(II) complexes discussed in the main study.    •    Reference compounds used for calibration of the experimental NMR chemical-shift scale.Processed Data: The corresponding .csv and .ods files summarize calculated and experimental chemical shifts for all combinations of density functional, basis set, and relativistic correction scheme examined in the study.

 

Experimental SpectraThe folder also includes the experimental NMR (¹H, ¹³C, ¹⁹F), IR, UV–Vis, and mass spectra for the six Fe(II) complexes synthesized in this work:    •    Fe-phen-3-5-CF₃-2    •    Fe-bpy-4,4-F-3    •    Fe-bpy-4,4-CF₃-3    •    Fe-tpy-ph-4-F-2    •    Fe-tpp-F₂₀    •    Fe-pc-F₁₆ReproducibilityAll files are ready to reproduce the calculations using:    •    TURBOMOLE v7.7 (or newer) for NMR shielding calculations.    •    ORCA v5.0.3 (or newer) for geometry optimizations and single-point energy calculations.Each subdirectory represents a complete and self-contained calculation. Running the provided input files under the indicated software versions will reproduce the reported results.
DOI: 10.5517/ccdc.csd.cc1nlmb6
title: CCDC 1537238: Experimental Crystal Structure Determination

description: Related Article: Maroua El Glaoui, Maher El Glaoui, Sarra Soudani, Christian Jelsch, Emmanuel Wenger, Frédéric Lefebvre, Valeria Ferretti, Chérif Ben Nasr|2017|Inorg.Chem.Commun.|86|118|doi:10.1016/j.inoche.2017.09.032
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.cc1nlmc7
title: CCDC 1537239: Experimental Crystal Structure Determination

description: Related Article: B. Raghavendra, K. Bakthavachalam, Buthanapalli Ramakrishna, N. Dastagiri Reddy|2017|Organometallics|36|4005|doi:10.1021/acs.organomet.7b00617
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.cc1nlmtp
title: CCDC 1537253: Experimental Crystal Structure Determination

description: Related Article: Yao Yu, Ran Shang, Sa Chen, Bin-Wu Wang, Zhe-Ming Wang, Song Gao|2017|Chem.-Eur.J.|23|9857|doi:10.1002/chem.201701099
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.cc1nlmvq
title: CCDC 1537254: Experimental Crystal Structure Determination

description: Related Article: Yao Yu, Ran Shang, Sa Chen, Bin-Wu Wang, Zhe-Ming Wang, Song Gao|2017|Chem.-Eur.J.|23|9857|doi:10.1002/chem.201701099
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.cc1nlmwr
title: CCDC 1537255: Experimental Crystal Structure Determination

description: Related Article: Yao Yu, Ran Shang, Sa Chen, Bin-Wu Wang, Zhe-Ming Wang, Song Gao|2017|Chem.-Eur.J.|23|9857|doi:10.1002/chem.201701099
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.cc1nlmxs
title: CCDC 1537256: Experimental Crystal Structure Determination

description: Related Article: Yao Yu, Ran Shang, Sa Chen, Bin-Wu Wang, Zhe-Ming Wang, Song Gao|2017|Chem.-Eur.J.|23|9857|doi:10.1002/chem.201701099
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.cc1nlmyt
title: CCDC 1537257: Experimental Crystal Structure Determination

description: Related Article: Yao Yu, Ran Shang, Sa Chen, Bin-Wu Wang, Zhe-Ming Wang, Song Gao|2017|Chem.-Eur.J.|23|9857|doi:10.1002/chem.201701099
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.