cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1nr6yk
title: CCDC 1541659: Experimental Crystal Structure Determination

description: Related Article: Xuehe Lu, Luo Ge, Cang Cheng, Jie Chen, Weiguo Cao and Xiaoyu Wu|2017|Chem.-Eur.J.|23|7689|doi:10.1002/chem.201701741
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.cc1nr6zl
title: CCDC 1541660: Experimental Crystal Structure Determination

description: Related Article: Wen-Bin Cao, Xue-Qiang Chu, Yu Zhou, Ling Yin, Xiao-Ping Xu, Shun-Jun Ji|2017|Chem.Commun.|53|6601|doi:10.1039/C7CC02815F
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.cc1nr70n
title: CCDC 1541661: Experimental Crystal Structure Determination

description: Related Article: Ghodrat Mahmoudi, Ennio Zangrando, Antonio Bauzá, Waldemar Maniukiewicz, Rosa Carballo, Atash V. Gurbanov, Antonio Frontera|2017|CrystEngComm|19|3322|doi:10.1039/C7CE00628D
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.cc1nr71p
title: CCDC 1541662: Experimental Crystal Structure Determination

description: Related Article: Ghodrat Mahmoudi, Ennio Zangrando, Antonio Bauzá, Waldemar Maniukiewicz, Rosa Carballo, Atash V. Gurbanov, Antonio Frontera|2017|CrystEngComm|19|3322|doi:10.1039/C7CE00628D
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.cc1nr72q
title: CCDC 1541663: Experimental Crystal Structure Determination

description: Related Article: Ghodrat Mahmoudi, Ennio Zangrando, Antonio Bauzá, Waldemar Maniukiewicz, Rosa Carballo, Atash V. Gurbanov, Antonio Frontera|2017|CrystEngComm|19|3322|doi:10.1039/C7CE00628D
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.cc1nr73r
title: CCDC 1541664: Experimental Crystal Structure Determination

description: Related Article: Ghodrat Mahmoudi, Ennio Zangrando, Antonio Bauzá, Waldemar Maniukiewicz, Rosa Carballo, Atash V. Gurbanov, Antonio Frontera|2017|CrystEngComm|19|3322|doi:10.1039/C7CE00628D
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.cc1nr74s
title: CCDC 1541665: Experimental Crystal Structure Determination

description: Related Article: Ghodrat Mahmoudi, Ennio Zangrando, Antonio Bauzá, Waldemar Maniukiewicz, Rosa Carballo, Atash V. Gurbanov, Antonio Frontera|2017|CrystEngComm|19|3322|doi:10.1039/C7CE00628D
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.cc1nr76v
title: CCDC 1541667: Experimental Crystal Structure Determination

description: Related Article: Chandraprabha V. J, Jagadeesh Prasad Dasappa, Gayathri B. H, Madan Kumar S, B. Shivarama Holla, Ravindra R. Kamble, Prashantha Naik|2021|J.Mol.Struct.|1240|130504|doi:10.1016/j.molstruc.2021.130504
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.cc1nr77w
title: CCDC 1541668: Experimental Crystal Structure Determination

description: Related Article: Love Karan Rana|2017|CSD Communication|||
description: Related Article: Love Karan Rana, Sanyog Sharma, Geeta Hundal|2018|J.Mol.Struct.|1153|324|doi:10.1016/j.molstruc.2017.10.015
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.cc1nr7bz
title: CCDC 1541671: Experimental Crystal Structure Determination

description: Related Article: Love Karan Rana, Sanyog Sharma, Geeta Hundal|2018|J.Mol.Struct.|1153|324|doi:10.1016/j.molstruc.2017.10.015
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.cc1nr7d1
title: CCDC 1541673: Experimental Crystal Structure Determination

description: Related Article: Love Karan Rana, Sanyog Sharma, Geeta Hundal|2018|J.Mol.Struct.|1153|324|doi:10.1016/j.molstruc.2017.10.015
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.cc1nr7f2
title: CCDC 1541674: Experimental Crystal Structure Determination

description: Related Article: Love Karan Rana, Sanyog Sharma, Geeta Hundal|2018|J.Mol.Struct.|1153|324|doi:10.1016/j.molstruc.2017.10.015
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.cc1nr7g3
title: CCDC 1541675: Experimental Crystal Structure Determination

description: Related Article: Love Karan Rana, Sanyog Sharma, Geeta Hundal|2018|J.Mol.Struct.|1153|324|doi:10.1016/j.molstruc.2017.10.015
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.cc1nr7h4
title: CCDC 1541676: Experimental Crystal Structure Determination

description: Related Article: Love Karan Rana, Sanyog Sharma, Geeta Hundal|2018|J.Mol.Struct.|1153|324|doi:10.1016/j.molstruc.2017.10.015
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.cc1nr7j5
title: CCDC 1541677: Experimental Crystal Structure Determination

description: Related Article: Love Karan Rana, Sanyog Sharma, Geeta Hundal|2018|J.Mol.Struct.|1153|324|doi:10.1016/j.molstruc.2017.10.015
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.cc1nr7k6
title: CCDC 1541678: Experimental Crystal Structure Determination

description: Related Article: Love Karan Rana, Sanyog Sharma, Geeta Hundal|2018|J.Mol.Struct.|1153|324|doi:10.1016/j.molstruc.2017.10.015
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.cc1nr7l7
title: CCDC 1541679: Experimental Crystal Structure Determination

description: Related Article: Narayan Ch. Jana, Paula Brandão, Antonio Bauzá, Antonio Frontera, Anangamohan Panja|2017|J.Inorg.Biochem.|176|77|doi:10.1016/j.jinorgbio.2017.08.008
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1nr7m8
title: CCDC 1541680: Experimental Crystal Structure Determination

description: Related Article: Narayan Ch. Jana, Paula Brandão, Antonio Bauzá, Antonio Frontera, Anangamohan Panja|2017|J.Inorg.Biochem.|176|77|doi:10.1016/j.jinorgbio.2017.08.008
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1nr7n9
title: CCDC 1541681: Experimental Crystal Structure Determination

description: Related Article: Narayan Ch. Jana, Paula Brandão, Antonio Bauzá, Antonio Frontera, Anangamohan Panja|2017|J.Inorg.Biochem.|176|77|doi:10.1016/j.jinorgbio.2017.08.008
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1nr7pb
title: CCDC 1541682: Experimental Crystal Structure Determination

description: Related Article: Narayan Ch. Jana, Paula Brandão, Antonio Bauzá, Antonio Frontera, Anangamohan Panja|2017|J.Inorg.Biochem.|176|77|doi:10.1016/j.jinorgbio.2017.08.008
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1nr7qc
title: CCDC 1541683: Experimental Crystal Structure Determination

description: Related Article: Narayan Ch. Jana, Paula Brandão, Antonio Bauzá, Antonio Frontera, Anangamohan Panja|2017|J.Inorg.Biochem.|176|77|doi:10.1016/j.jinorgbio.2017.08.008
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1nr7rd
title: CCDC 1541684: Experimental Crystal Structure Determination

description: Related Article: Narayan Ch. Jana, Paula Brandão, Antonio Bauzá, Antonio Frontera, Anangamohan Panja|2017|J.Inorg.Biochem.|176|77|doi:10.1016/j.jinorgbio.2017.08.008
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1nr7sf
title: CCDC 1541685: Experimental Crystal Structure Determination

description: Related Article: Xiang-Xin Zheng, Zhong-Xia Wang|2017|RSC Advances|7|27177|doi:10.1039/C7RA03831C
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.cc1nr84t
title: CCDC 1541696: Experimental Crystal Structure Determination

description: Related Article: Christian Jandl, James R. Pankhurst, Jason B. Love, Alexander Pöthig|2017|Organometallics|36|2772|doi:10.1021/acs.organomet.7b00276
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.cc1nr85v
title: CCDC 1541697: Experimental Crystal Structure Determination

description: Related Article: Christian Jandl, James R. Pankhurst, Jason B. Love, Alexander Pöthig|2017|Organometallics|36|2772|doi:10.1021/acs.organomet.7b00276
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.cc1nr86w
title: CCDC 1541698: Experimental Crystal Structure Determination

description: Related Article: Christian Jandl, James R. Pankhurst, Jason B. Love, Alexander Pöthig|2017|Organometallics|36|2772|doi:10.1021/acs.organomet.7b00276
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.cc1nr87x
title: CCDC 1541699: Experimental Crystal Structure Determination

description: Related Article: Christian Jandl, James R. Pankhurst, Jason B. Love, Alexander Pöthig|2017|Organometallics|36|2772|doi:10.1021/acs.organomet.7b00276
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.cc1nr88y
title: CCDC 1541700: Experimental Crystal Structure Determination

description: Related Article: Christian Jandl, James R. Pankhurst, Jason B. Love, Alexander Pöthig|2017|Organometallics|36|2772|doi:10.1021/acs.organomet.7b00276
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.cc1nr89z
title: CCDC 1541701: Experimental Crystal Structure Determination

description: Related Article: Christian Jandl, James R. Pankhurst, Jason B. Love, Alexander Pöthig|2017|Organometallics|36|2772|doi:10.1021/acs.organomet.7b00276
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.15829933
title: Supporting Data for Chain Dynamics and Quasi-Melting Transitions in Mixed-Halide Layered Perovskites by NMR Spectroscopy

description: Supporting data for "Chain Dynamics and Quasi-Melting Transitions in Mixed-Halide Layered Perovskites by NMR Spectroscopy".

Differential scanning calorimetry (DSC) and NMR data for BA2Pb(Br1-x Ix)4 layered perovskites, BA = n-butylammonium. SIMPSON scripts for fitting (LG)CP buildup, experimental CP buildups in SIMPSON input format, and best-fit SIMPSON simulations. 

DSC data is in text format. Raw and processed NMR data is in native Bruker TopSpin format. Collated fitting parameters are in Excel .xlsx files. SIMPSON scripts, inputs, and outputs are in text format. 

Files

BA2PbX4_DSC.zip: DSC data in text format 

BA2PbX4_VT_13C_spectra.zip: 1H-13C CP NMR spectra as a function of temperature for each sample 

BA2PbX4_CP_LGCP_buildup.zip: 1H-13C (LG)CP NMR spectra as a function of contact time at room temperature for each sample

BA2PbX4_CP_buildup_VT.zip: 1H-13C CP NMR spectra as a function of contact time, as a function of temperature for each sample

BA2PbX4_T1.zip: 13C T1 data measured via 1H-13C CP for each sample. For iodide and bromide end-members as a function of temperature.

VT_calibrations.zip: 207Pb NMR of lead nitrate as a function of probe set temperature for ex situ temperature calibration. 

SIMPSON scripts.zip: SIMPSON scripts to fit CP and LGCP buildup for CH2 (with and without optimising the angle) and CH3. Including the "opt" package for optimisation.

SIMPSON_experimental_data.zip: (LG)CP buildup experimental data in SIMPSON format

SIMPSON_fitted_data.zip: Best-fit (LG)CP buildup simulations in SIMPSON format

13C_VT_shifts.xlsx: 13C shifts as a function of temperature for BA2PbI4 and BA2PbBr4

CP_LGCP_buildup.xlsx: Room temperature (LG)CP buildup data, fits, and fitted parameters for each sample

CP_buildup_VT.xlsx: CP buildup data, fits, and fitted parameters for each sample

13C_T1_relaxation_collated.xlsx: 13C T1 constants measured via 1H-13C CP for each sample. For iodide and bromide end-members as a function of temperature.
DOI: 10.5281/zenodo.15829934
title: Supporting Data for Chain Dynamics and Quasi-Melting Transitions in Mixed-Halide Layered Perovskites by NMR Spectroscopy

description: Supporting data for "Chain Dynamics and Quasi-Melting Transitions in Mixed-Halide Layered Perovskites by NMR Spectroscopy".

Differential scanning calorimetry (DSC) and NMR data for BA2Pb(Br1-x Ix)4 layered perovskites, BA = n-butylammonium. SIMPSON scripts for fitting (LG)CP buildup, experimental CP buildups in SIMPSON input format, and best-fit SIMPSON simulations. 

DSC data is in text format. Raw and processed NMR data is in native Bruker TopSpin format. Collated fitting parameters are in Excel .xlsx files. SIMPSON scripts, inputs, and outputs are in text format. 

Files

BA2PbX4_DSC.zip: DSC data in text format 

BA2PbX4_VT_13C_spectra.zip: 1H-13C CP NMR spectra as a function of temperature for each sample 

BA2PbX4_CP_LGCP_buildup.zip: 1H-13C (LG)CP NMR spectra as a function of contact time at room temperature for each sample

BA2PbX4_CP_buildup_VT.zip: 1H-13C CP NMR spectra as a function of contact time, as a function of temperature for each sample

BA2PbX4_T1.zip: 13C T1 data measured via 1H-13C CP for each sample. For iodide and bromide end-members as a function of temperature.

VT_calibrations.zip: 207Pb NMR of lead nitrate as a function of probe set temperature for ex situ temperature calibration. 

SIMPSON scripts.zip: SIMPSON scripts to fit CP and LGCP buildup for CH2 (with and without optimising the angle) and CH3. Including the "opt" package for optimisation.

SIMPSON_experimental_data.zip: (LG)CP buildup experimental data in SIMPSON format

SIMPSON_fitted_data.zip: Best-fit (LG)CP buildup simulations in SIMPSON format

13C_VT_shifts.xlsx: 13C shifts as a function of temperature for BA2PbI4 and BA2PbBr4

CP_LGCP_buildup.xlsx: Room temperature (LG)CP buildup data, fits, and fitted parameters for each sample

CP_buildup_VT.xlsx: CP buildup data, fits, and fitted parameters for each sample

13C_T1_relaxation_collated.xlsx: 13C T1 constants measured via 1H-13C CP for each sample. For iodide and bromide end-members as a function of temperature.
DOI: 10.5517/ccdc.csd.cc1nr8b0
title: CCDC 1541702: Experimental Crystal Structure Determination

description: Related Article: Christian Jandl, James R. Pankhurst, Jason B. Love, Alexander Pöthig|2017|Organometallics|36|2772|doi:10.1021/acs.organomet.7b00276
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.cc1nr8c1
title: CCDC 1541703: Experimental Crystal Structure Determination

description: Related Article: Christian Jandl, James R. Pankhurst, Jason B. Love, Alexander Pöthig|2017|Organometallics|36|2772|doi:10.1021/acs.organomet.7b00276
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.