cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc7cjx0
title: CCDC 219632: Experimental Crystal Structure Determination

description: Related Article: I.Alkorta, J.Elguero, A.Fruchier, N.Jagerovic, G.P.A.Yap|2004|J.Mol.Struct.|689|251|doi:10.1016/j.molstruc.2003.10.041
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/cc7crs3
title: CCDC 219845: Experimental Crystal Structure Determination

description: Related Article: Liying Duan, Yangguang Li, Fuchen Liu, Enbo Wang, Xinlong Wang, Changwen Hu, Lin Xu|2004|J.Mol.Struct.|689|269|doi:10.1016/j.molstruc.2003.11.009
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/cc7fvj0
title: CCDC 221852: Experimental Crystal Structure Determination

description: Related Article: Liying Duan, Yangguang Li, Fuchen Liu, Enbo Wang, Xinlong Wang, Changwen Hu, Lin Xu|2004|J.Mol.Struct.|689|269|doi:10.1016/j.molstruc.2003.11.009
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/cc7905p
title: CCDC 217191: Experimental Crystal Structure Determination

description: Related Article: P.L.Shutov, S.S.Karlov, K.Harms, D.A.Tyurin, M.V.Zabalov, A.V.Churakov, J.A.K.Howard, J.Lorberth, G.S.Zaitseva|2004|J.Mol.Struct.|689|261|doi:10.1016/j.molstruc.2003.11.005
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/cc7906q
title: CCDC 217192: Experimental Crystal Structure Determination

description: Related Article: P.L.Shutov, S.S.Karlov, K.Harms, D.A.Tyurin, M.V.Zabalov, A.V.Churakov, J.A.K.Howard, J.Lorberth, G.S.Zaitseva|2004|J.Mol.Struct.|689|261|doi:10.1016/j.molstruc.2003.11.005
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/cc6lk3f
title: CCDC 196574: Experimental Crystal Structure Determination

description: Related Article: K.Noda, T.Sasaki, S.Iwatsuki, K.Kashiwabara, T.Suzuki, H.D.Takagi|2004|Inorg.Chim.Acta|357|526|doi:10.1016/j.ica.2003.08.008
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/cc7h7pm
title: CCDC 223190: Experimental Crystal Structure Determination

description: Related Article: M.Szafran, A.Katrusiak, I.Kowalczyk, Z.Dega-Szafran, M.Drozd|2004|J.Mol.Struct.|689|213|doi:10.1016/j.molstruc.2003.10.038
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/cc6lk4g
title: CCDC 196575: Experimental Crystal Structure Determination

description: Related Article: K.Noda, T.Sasaki, S.Iwatsuki, K.Kashiwabara, T.Suzuki, H.D.Takagi|2004|Inorg.Chim.Acta|357|526|doi:10.1016/j.ica.2003.08.008
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/cc6rndz
title: CCDC 201481: Experimental Crystal Structure Determination

description: Related Article: M.Ebihara, M.Iiba, M.Kato, H.Minami, T.Kawamura|2004|Inorg.Chim.Acta|357|533|doi:10.1016/j.ica.2003.08.010
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/cc6rncy
title: CCDC 201480: Experimental Crystal Structure Determination

description: Related Article: M.Ebihara, M.Iiba, M.Kato, H.Minami, T.Kawamura|2004|Inorg.Chim.Acta|357|533|doi:10.1016/j.ica.2003.08.010
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/cc730r2
title: CCDC 211443: Experimental Crystal Structure Determination

description: Related Article: M.Ebihara, M.Iiba, M.Kato, H.Minami, T.Kawamura|2004|Inorg.Chim.Acta|357|533|doi:10.1016/j.ica.2003.08.010
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/cc74jc7
title: CCDC 212888: Experimental Crystal Structure Determination

description: Related Article: J.Garcia-Anton, J.Pons, X.Solans, M.Font-Bardia, J.Ros|2004|Inorg.Chim.Acta|357|571|doi:10.1016/j.ica.2003.08.013
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc74jd8
title: CCDC 212889: Experimental Crystal Structure Determination

description: Related Article: J.Garcia-Anton, J.Pons, X.Solans, M.Font-Bardia, J.Ros|2004|Inorg.Chim.Acta|357|571|doi:10.1016/j.ica.2003.08.013
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc7cjrv
title: CCDC 219627: Experimental Crystal Structure Determination

description: Related Article: C.Rajadurai, S.Ostrovsky, K.Falk, V.Enkelmann, W.Haase, M.Baumgarten|2004|Inorg.Chim.Acta|357|581|doi:10.1016/j.ica.2003.08.017
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/dl.4gkg85
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Tinamiformes)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1980",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "Geometry POLYGON((-40 -60,-30 -60,-30 -50,-40 -50,-40 -60))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0018051-251009101135966/datasets/export for details.
DOI: 10.5517/cc7q648
title: CCDC 229869: Experimental Crystal Structure Determination

description: Related Article: O.G.Mancheno, R.G.Arrayas, J.C.Carretero|2004|J.Am.Chem.Soc.|126|456|doi:10.1021/ja038494y
description: Related Article: O.G.Mancheno, R.G.Arrayas, J.C.Carretero|2005|Organometallics|24|557|doi:10.1021/om0493762
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/cc7q659
title: CCDC 229870: Experimental Crystal Structure Determination

description: Related Article: O.G.Mancheno, R.G.Arrayas, J.C.Carretero|2004|J.Am.Chem.Soc.|126|456|doi:10.1021/ja038494y
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/cc7q66b
title: CCDC 229871: Experimental Crystal Structure Determination

description: Related Article: I.Shibata, H.Kato, N.Kanazawa, M.Yasuda, A.Baba|2004|J.Am.Chem.Soc.|126|466|doi:10.1021/ja038712n
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/cc7q67c
title: CCDC 229872: Experimental Crystal Structure Determination

description: Related Article: I.Shibata, H.Kato, N.Kanazawa, M.Yasuda, A.Baba|2004|J.Am.Chem.Soc.|126|466|doi:10.1021/ja038712n
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/cc7q68d
title: CCDC 229873: Experimental Crystal Structure Determination

description: Related Article: I.Shibata, H.Kato, N.Kanazawa, M.Yasuda, A.Baba|2004|J.Am.Chem.Soc.|126|466|doi:10.1021/ja038712n
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.hmy9wb
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Casuariiformes)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1980",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "Geometry POLYGON((0 -60,10 -60,10 -50,0 -50,0 -60))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0018052-251009101135966/datasets/export for details.
DOI: 10.5517/cc7q69f
title: CCDC 229874: Experimental Crystal Structure Determination

description: Related Article: J.F.Allan, R.Nassar, E.Specht, A.Beatty, N.Calin, K.W.Henderson|2004|J.Am.Chem.Soc.|126|484|doi:10.1021/ja038420m
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/cc7q6bg
title: CCDC 229875: Experimental Crystal Structure Determination

description: Related Article: S.P.Rath, H.Kalish, L.Latos-Grazynski, M.M.Olmstead, A.L.Balch|2004|J.Am.Chem.Soc.|126|646|doi:10.1021/ja0384431
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/cc79qbk
title: CCDC 217878: Experimental Crystal Structure Determination

description: Related Article: Jing-Chyi Lee, Xin-An Lu, S.S.Kulkarni, Yuh-Sheng Wen, Shang-Cheng Hung|2004|J.Am.Chem.Soc.|126|476|doi:10.1021/ja038244h
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/cc767j5
title: CCDC 214536: Experimental Crystal Structure Determination

description: Related Article: M.R.Bermejo, R.Pedrido, M.I.Fernandez, A.M.Gonzalez-Noya, M.Maneiro, M.J.Rodriguez, M.J.Romero, M.Vazquez|2004|Inorg.Chem.Commun.|7|4|doi:10.1016/j.inoche.2003.09.013
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc7b1l5
title: CCDC 218196: Experimental Crystal Structure Determination

description: Related Article: P.Angaridis, J.F.Berry, F.A.Cotton, Peng Lei, Chun Lin, C.A.Murillo, D.Villagran|2004|Inorg.Chem.Commun.|7|9|doi:10.1016/j.inoche.2003.09.012
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/cc79nqw
title: CCDC 217828: Experimental Crystal Structure Determination

description: Related Article: B.P.Buffin, P.J.Squattrito, A.O.Ojewole|2004|Inorg.Chem.Commun.|7|14|doi:10.1016/j.inoche.2003.09.015
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/cc7b1m6
title: CCDC 218197: Experimental Crystal Structure Determination

description: Related Article: P.Angaridis, J.F.Berry, F.A.Cotton, Peng Lei, Chun Lin, C.A.Murillo, D.Villagran|2004|Inorg.Chem.Commun.|7|9|doi:10.1016/j.inoche.2003.09.012
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/cc71wgl
title: CCDC 210349: Experimental Crystal Structure Determination

description: Related Article: Hsin-Huang Lin, Ho-Hsiang Wei|2004|Inorg.Chem.Commun.|7|27|doi:10.1016/j.inoche.2003.09.022
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/cc76f3y
title: CCDC 214709: Experimental Crystal Structure Determination

description: Related Article: Yan-Ping Yuan, Jun-Ling Song, Jiang-Gao Mao|2004|Inorg.Chem.Commun.|7|24|doi:10.1016/j.inoche.2003.09.018
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/cc792q9
title: CCDC 217270: Experimental Crystal Structure Determination

description: Related Article: J.D.Crane, A.Herod|2004|Inorg.Chem.Commun.|7|38|doi:10.1016/j.inoche.2003.09.021
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/cc77y3h
title: CCDC 216166: Experimental Crystal Structure Determination

description: Related Article: M. C Barral, S Herrero, R Jiménez-Aparicio, M. R Torres, F. A Urbanos|2004|Inorg.Chem.Commun.|7|42|doi:10.1016/j.inoche.2003.09.016
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/cc77y4j
title: CCDC 216167: Experimental Crystal Structure Determination

description: Related Article: M. C Barral, S Herrero, R Jiménez-Aparicio, M. R Torres, F. A Urbanos|2004|Inorg.Chem.Commun.|7|42|doi:10.1016/j.inoche.2003.09.016
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.17340166
title: Electron Density and Structural Models of [4Fe-4S]-Proteins for Deriving Model Redox Potentals

description: re-refined-struct.tgz -- re-refined structures of several PDB-files of [4Fe-4S]-Cys4-proteins together with the new electron density (in mtz-format). The structures are named using the PDB-code of the original structures.

relabel.tgz -- software to unambigiously label [4Fe-4S]-clusters to respect a defined chiral arrangement. The definition uses chiral volumes and assumes that the chiral volume of (FE1,FE2,FE3,FE4) is negative and Fe_i and S_i are not bonded to each other.

A detailed description of the work is given in

Rajeev Ranjan Roy, Maxim Janzen, and G. Matthias Ullmann:

Protein-Based Determination of Model Redox Potentials for the High-Potential and the Low-Potential Redox Transition of [4Fe-4S]-Cys4 Clusters using Continuum Electrostatics

submitted
DOI: 10.5281/zenodo.17340167
title: Electron Density and Structural Models of [4Fe-4S]-Proteins for Deriving Model Redox Potentals

description: re-refined-struct.tgz -- re-refined structures of several PDB-files of [4Fe-4S]-Cys4-proteins together with the new electron density (in mtz-format). The structures are named using the PDB-code of the original structures.

relabel.tgz -- software to unambigiously label [4Fe-4S]-clusters to respect a defined chiral arrangement. The definition uses chiral volumes and assumes that the chiral volume of (FE1,FE2,FE3,FE4) is negative and Fe_i and S_i are not bonded to each other.

A detailed description of the work is given in

Rajeev Ranjan Roy, Maxim Janzen, and G. Matthias Ullmann:

Protein-Based Determination of Model Redox Potentials for the High-Potential and the Low-Potential Redox Transition of [4Fe-4S]-Cys4 Clusters using Continuum Electrostatics

submitted
DOI: 10.5517/cc77y5k
title: CCDC 216168: Experimental Crystal Structure Determination

description: Related Article: M. C Barral, S Herrero, R Jiménez-Aparicio, M. R Torres, F. A Urbanos|2004|Inorg.Chem.Commun.|7|42|doi:10.1016/j.inoche.2003.09.016
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/cc79dws
title: CCDC 217585: Experimental Crystal Structure Determination

description: Related Article: Sheng-Qing Xia, Sheng-Min Hu, Jing-Cao Dai, Xin-Tao Wu, Jian-Jun Zhang, Zhi-Yong Fu, Wen-Xin Du|2004|Inorg.Chem.Commun.|7|51|doi:10.1016/j.inoche.2003.10.002
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.3pxfqk
title: Occurrence Download

description: A dataset containing 21504 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Cecropia peltata",
 "Country is Colombia",
 "HasCoordinate is true"
 ]
}

 The dataset includes 21504 records from 238 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004855-260221153910048/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.