cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc4hr8m
title: CCDC 134300: Experimental Crystal Structure Determination

description: Related Article: T.Kochi, Y.Nomura, Z.Tang, Y.Ishii, Y.Mizobe, M.Hidai|1999|J.Chem.Soc.,Dalton Trans.||2575|doi:10.1039/a902999k
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/cc4jdkl
title: CCDC 134929: Experimental Crystal Structure Determination

description: Related Article: C.Janiak, L.Braun, F.Girgsdies|1999|J.Chem.Soc.,Dalton Trans.||3133|doi:10.1039/a902264c
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/cc4hr9n
title: CCDC 134301: Experimental Crystal Structure Determination

description: Related Article: T.Kochi, Y.Nomura, Z.Tang, Y.Ishii, Y.Mizobe, M.Hidai|1999|J.Chem.Soc.,Dalton Trans.||2575|doi:10.1039/a902999k
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/cc4hrbp
title: CCDC 134302: Experimental Crystal Structure Determination

description: Related Article: T.Kochi, Y.Nomura, Z.Tang, Y.Ishii, Y.Mizobe, M.Hidai|1999|J.Chem.Soc.,Dalton Trans.||2575|doi:10.1039/a902999k
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/cc4hrcq
title: CCDC 134303: Experimental Crystal Structure Determination

description: Related Article: T.Kochi, Y.Nomura, Z.Tang, Y.Ishii, Y.Mizobe, M.Hidai|1999|J.Chem.Soc.,Dalton Trans.||2575|doi:10.1039/a902999k
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/cc4hqt4
title: CCDC 134286: Experimental Crystal Structure Determination

description: Related Article: P.K.Baker, M.G.B.Drew, D.S.Evans, A.W.Johans, M.M.Meehan|1999|J.Chem.Soc.,Dalton Trans.||2541|doi:10.1039/a902224d
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/cc4hrdr
title: CCDC 134304: Experimental Crystal Structure Determination

description: Related Article: T.Kochi, Y.Nomura, Z.Tang, Y.Ishii, Y.Mizobe, M.Hidai|1999|J.Chem.Soc.,Dalton Trans.||2575|doi:10.1039/a902999k
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.16752607
title: Organocatalyst-Controlled Stereoselective Macrocyclizations (Supplementary Materials)

description: This repository provides supplementary information for the scientific manuscript: J. W. Rackl, L. B. Boll, H. Wennemers, Organocatalyst-Controlled Stereoselective Head-to-Tail Macrocyclizations, ChemRxiv 2025, 10.26434/chemrxiv-2025-m78z8

The ring strain of some of the macrocycles reported in the manuscript was estimated following a workflow described by Houk and James (A. R. Bogdan et al., J. Am. Chem. Soc. 2012, 134, 2127.). Briefly, enthalpies of hydrogenation of the macrocycles were related to the enthalpy of hydrogenation of an acyclic analog. To obtain enthalpies of hydrogenation, lowest-energy conformers of the macrocycles, the hydrogenation products, and the acyclic analogs were obtained by conformational sampling using CREST. Ensembles were reranked using CENSO. Final geometry optimization, single-point energy, and frequency calculations (298.15 K) were performed at the B3LYP-D3/def2-TZVP(CPCM(CHCl3)) level of theory using ORCA.

Zipped folders contain conformer-rotamer ensembles after CREST and CENSO, geometries from ORCA runs, as well as some input and output files for each step of the workflow.

All calculations were performed on the Euler high-performance computing cluster of ETH Zürich using the following program versions:

xTB: Version 6.6.0 // CREST: Version 2.12 // CENSO: Version 1.2.0 // ORCA: Version 5.0.3
DOI: 10.5517/cc4hqv5
title: CCDC 134287: Experimental Crystal Structure Determination

description: Related Article: P.K.Baker, M.G.B.Drew, D.S.Evans, A.W.Johans, M.M.Meehan|1999|J.Chem.Soc.,Dalton Trans.||2541|doi:10.1039/a902224d
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/cc4hqw6
title: CCDC 134288: Experimental Crystal Structure Determination

description: Related Article: P.K.Baker, M.G.B.Drew, D.S.Evans, A.W.Johans, M.M.Meehan|1999|J.Chem.Soc.,Dalton Trans.||2541|doi:10.1039/a902224d
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: 10.6084/m9.figshare.30304363
title: <b>A 0.1</b><b>°</b><b> </b><b>gridded dataset of forest biological hazards in China from 1900 to 2000 based on integrated learning</b>

description: A gridded dataset of forest biohazard occurrence area in China at 0.1° resolution for the period of 1900-2000 with one period of 20 years and a total of six periods was generated by using superimposed integrated learning and geospatial data of longer time series and Chinese municipal forest biohazard statistics for the period of 2003-2017. Municipal FBHs statistics in China from 2003-2017 were first collected as the dependent variables for model inputs, and 10 proxy variables were used as the independent variables for model inputs. Subsequently, three machine learning algorithms (RF, XGBoost and LightGBM) were selected as the basic models to create and train the stacked integrated learning model. Then, 10 proxy variables for six years, namely 1900, 1920, 1940, 1960, 1980 and 2000, were introduced into the trained integrated learning model to generate a gridded forest biohazard occurrence area dataset (0.1° × 0.1°) for China from 1900 to 2000. Finally, we collected forest biohazard record points from historical literature and reports to compare with them, and the average incidence area grids of forest biohazards in China for the years 1900-1950 and 1950-2000 overlapped with the historical occurrence points by 81.82% and 83.33%, respectively.
DOI: 10.6084/m9.figshare.30304363.v1
title: <b>A 0.1</b><b>°</b><b> </b><b>gridded dataset of forest biological hazards in China from 1900 to 2000 based on integrated learning</b>

description: A gridded dataset of forest biohazard occurrence area in China at 0.1° resolution for the period of 1900-2000 with one period of 20 years and a total of six periods was generated by using superimposed integrated learning and geospatial data of longer time series and Chinese municipal forest biohazard statistics for the period of 2003-2017. Municipal FBHs statistics in China from 2003-2017 were first collected as the dependent variables for model inputs, and 10 proxy variables were used as the independent variables for model inputs. Subsequently, three machine learning algorithms (RF, XGBoost and LightGBM) were selected as the basic models to create and train the stacked integrated learning model. Then, 10 proxy variables for six years, namely 1900, 1920, 1940, 1960, 1980 and 2000, were introduced into the trained integrated learning model to generate a gridded forest biohazard occurrence area dataset (0.1° × 0.1°) for China from 1900 to 2000. Finally, we collected forest biohazard record points from historical literature and reports to compare with them, and the average incidence area grids of forest biohazards in China for the years 1900-1950 and 1950-2000 overlapped with the historical occurrence points by 81.82% and 83.33%, respectively.
DOI: 10.5517/cc4hqx7
title: CCDC 134289: Experimental Crystal Structure Determination

description: Related Article: P.K.Baker, M.G.B.Drew, D.S.Evans, A.W.Johans, M.M.Meehan|1999|J.Chem.Soc.,Dalton Trans.||2541|doi:10.1039/a902224d
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/cc4hqy8
title: CCDC 134290: Experimental Crystal Structure Determination

description: Related Article: P.K.Baker, M.G.B.Drew, D.S.Evans, A.W.Johans, M.M.Meehan|1999|J.Chem.Soc.,Dalton Trans.||2541|doi:10.1039/a902224d
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/cc4hqz9
title: CCDC 134291: Experimental Crystal Structure Determination

description: Related Article: P.K.Baker, M.G.B.Drew, D.S.Evans, A.W.Johans, M.M.Meehan|1999|J.Chem.Soc.,Dalton Trans.||2541|doi:10.1039/a902224d
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/cc4hr0c
title: CCDC 134292: Experimental Crystal Structure Determination

description: Related Article: P.K.Baker, M.G.B.Drew, D.S.Evans, A.W.Johans, M.M.Meehan|1999|J.Chem.Soc.,Dalton Trans.||2541|doi:10.1039/a902224d
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/cc4hr1d
title: CCDC 134293: Experimental Crystal Structure Determination

description: Related Article: P.K.Baker, M.G.B.Drew, D.S.Evans, A.W.Johans, M.M.Meehan|1999|J.Chem.Soc.,Dalton Trans.||2541|doi:10.1039/a902224d
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.9zfpte
title: Occurrence Download

description: A dataset containing 86 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Colombia",
 "TaxonKey is Eunectes murinus (Linnaeus, 1758)",
 "Year 2019-2024"
 ]
}

 The dataset includes 86 records from 18 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0047748-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.smjhsb
title: Occurrence Download

description: A dataset containing 721847 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Agrostis capillaris L."
 ]
}

 The dataset includes 721847 records from 783 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0209641-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.gzjixz
title: Occurrence Download

description: A dataset containing 210 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is New Caledonia",
 "TaxonKey is Ventilago Gaertn."
 ]
}

 The dataset includes 210 records from 15 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0024896-190415153152247/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.zpkznx
title: Occurrence Download

description: A dataset containing 270103 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Luzula lutea (All.) DC."
 ]
}

 The dataset includes 270103 records from 653 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0212418-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.prbgrh
title: Occurrence Download

description: A dataset containing 15755 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Coryphaena hippurus Linnaeus, 1758"
 ]
}

 The dataset includes 15755 records from 157 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0024897-180131172636756/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.54megp
title: Occurrence Download

description: A dataset containing 129 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Schizolobium parahyba var. amazonicum (Huber ex Ducke) Barneby"
 ]
}

 The dataset includes 129 records from 24 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0025884-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.n2rkhx
title: Occurrence Download

description: A dataset containing 5 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Impatiens gasterocheila Hook.fil."
 ]
}

 The dataset includes 5 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0032495-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.skx298
title: Occurrence Download

description: A dataset containing 12 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is Atlas des poissons d'eau douce de France métropolitaine (2011)",
 "Geometry POLYGON((-1.05404 48.61387,-0.92282 48.61387,-0.92282 48.68573,-1.05404 48.68573,-1.05404 48.61387))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 12 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0032364-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.zj4x42
title: Occurrence Download

description: A dataset containing 7 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Oberonia luzonensis Ames"
 ]
}

 The dataset includes 7 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0049645-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7e725a
title: Occurrence Download

description: A dataset containing 84 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Justicia kirkiana T.Anderson"
 ]
}

 The dataset includes 84 records from 19 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0032502-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.cwn5xd
title: Occurrence Download

description: A dataset containing 1322 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Brazil",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Mandevilla tenuifolia (J.C.Mikan) Woodson"
 ]
}

 The dataset includes 1322 records from 98 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0049646-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ebv8uz
title: Occurrence Download

description: A dataset containing 4325 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Macheiramphus alcinus Bonaparte, 1850"
 ]
}

 The dataset includes 4325 records from 53 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0068511-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.qmkyc7
title: Occurrence Download

description: A dataset containing 10 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Maxillaria gracilipes Schltr."
 ]
}

 The dataset includes 10 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0032365-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.rhpdzu
title: Occurrence Download

description: A dataset containing 138 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Pentameris barbata (Nees) Steud."
 ]
}

 The dataset includes 138 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0069299-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wba5nk
title: Occurrence Download

description: A dataset containing 2 species occurrences available in GBIF matching the query:
{
 "and" : [
 "VerbatimScientificName is Cryptospiza shelleyi",
 "BasisOfRecord is one of (Machine Observation, Human Observation)",
 "Year 2011-2021",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen, Specimen, Material citation, Material sample)"
 ]
 }
 }
 ]
}

 The dataset includes 2 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0068499-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wrudu6
title: Occurrence Download

description: A dataset containing 179 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Iphiona mucronata (Forssk.) Asch. & Schweinf."
 ]
}

 The dataset includes 179 records from 33 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0032504-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.2xzczs
title: Occurrence Download

description: A dataset containing 12 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "Geometry POLYGON((-107.63692 34.33288,-105.85242 34.33288,-105.85242 35.64507,-107.63692 35.64507,-107.63692 34.33288))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Puma concolor (Linnaeus, 1771)",
 "Year is greater than or equal to 2000"
 ]
}

 The dataset includes 12 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0032379-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.jrv6js
title: Occurrence Download

description: A dataset containing 50 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Pentameris basutorum (Stapf) Galley & H.P.Linder"
 ]
}

 The dataset includes 50 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0069301-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.uvkjrh
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Penstemon bolanus Straw"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0068508-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.zcqwe2
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Isodon mucronatus (C.Y.Wu & H.W.Li) H.Hara"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0032508-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.s44fax
title: Occurrence Download

description: A dataset containing 34 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Maxillaria grayi Dodson"
 ]
}

 The dataset includes 34 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0032380-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.