cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc8s1km
title: CCDC 261440: Experimental Crystal Structure Determination

description: Related Article: M.C.Grossel, M.B.Hursthouse, J.B.Orton|2005|CrystEngComm|7|279|doi:10.1039/B501034A
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/cc8s1ln
title: CCDC 261441: Experimental Crystal Structure Determination

description: Related Article: M.C.Grossel, M.B.Hursthouse, J.B.Orton|2005|CrystEngComm|7|279|doi:10.1039/B501034A
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/cc8v67j
title: CCDC 263507: Experimental Crystal Structure Determination

description: Related Article: N.S.Oxtoby, N.R.Champness, C.Wilson|2005|CrystEngComm|7|284|doi:10.1039/b502209f
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/cc8jr8s
title: CCDC 254425: Experimental Crystal Structure Determination

description: Related Article: E.Katsoulakou, V.Bekiari, C.P.Raptopoulou, A.Terzis, P.Lianos, E.Manessi-Zoupa, S.P.Perlepes|2005|Spectrochim.Acta,Part A|61|1627|doi:10.1016/j.saa.2004.11.065
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/cc8v68k
title: CCDC 263508: Experimental Crystal Structure Determination

description: Related Article: N.S.Oxtoby, N.R.Champness, C.Wilson|2005|CrystEngComm|7|284|doi:10.1039/b502209f
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/cc8jr9t
title: CCDC 254426: Experimental Crystal Structure Determination

description: Related Article: E.Katsoulakou, V.Bekiari, C.P.Raptopoulou, A.Terzis, P.Lianos, E.Manessi-Zoupa, S.P.Perlepes|2005|Spectrochim.Acta,Part A|61|1627|doi:10.1016/j.saa.2004.11.065
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/cc8hnm0
title: CCDC 253382: Experimental Crystal Structure Determination

description: Related Article: L.Ouyang, P.Rulis, Wai-Y.Ching, M.Slouf, G.Nardin, L.Randaccio|2005|Spectrochim.Acta,Part A|61|1647|doi:10.1016/j.saa.2004.11.066
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/cc8k1qk
title: CCDC 254718: Experimental Crystal Structure Determination

description: Related Article: J.-F.Capon, S.El Hassnaoui, F.Gloaguen, P.Schollhammer, J.Talarmin|2005|Organometallics|24|2020|doi:10.1021/om049132h
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/cc8b0vf
title: CCDC 247964: Experimental Crystal Structure Determination

description: Related Article: A.F.Hill, M.Schultz, A.C.Willis|2005|Organometallics|24|2027|doi:10.1021/om040126v
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/cc8k1rl
title: CCDC 254719: Experimental Crystal Structure Determination

description: Related Article: J.-F.Capon, S.El Hassnaoui, F.Gloaguen, P.Schollhammer, J.Talarmin|2005|Organometallics|24|2020|doi:10.1021/om049132h
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/cc8m6dg
title: CCDC 256785: Experimental Crystal Structure Determination

description: Related Article: M.J.Humphries, K.P.Tellmann, V.C.Gibson, A.J.P.White, D.J.Williams|2005|Organometallics|24|2039|doi:10.1021/om049032b
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/cc8m6fh
title: CCDC 256786: Experimental Crystal Structure Determination

description: Related Article: M.J.Humphries, K.P.Tellmann, V.C.Gibson, A.J.P.White, D.J.Williams|2005|Organometallics|24|2039|doi:10.1021/om049032b
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/cc8q7mt
title: CCDC 259706: Experimental Crystal Structure Determination

description: Related Article: S.Gomez-Ruiz, T.Hocher, S.Prashar, E.Hey-Hawkins|2005|Organometallics|24|2061|doi:10.1021/om0500319
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/cc8ryzx
title: CCDC 261360: Experimental Crystal Structure Determination

description: Related Article: C.Schaefer, D.B.Werz, T.H.Staeb, R.Gleiter, F.Rominger|2005|Organometallics|24|2106|doi:10.1021/om050048r
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.6gwfwv
title: Occurrence Download

description: A dataset containing 41 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Chelone lyonii",
 "Country is Sweden",
 "HasCoordinate is true"
 ]
}

 The dataset includes 41 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0022514-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/cc8rz0z
title: CCDC 261361: Experimental Crystal Structure Determination

description: Related Article: C.Schaefer, D.B.Werz, T.H.Staeb, R.Gleiter, F.Rominger|2005|Organometallics|24|2106|doi:10.1021/om050048r
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/cc8rz10
title: CCDC 261362: Experimental Crystal Structure Determination

description: Related Article: C.Schaefer, D.B.Werz, T.H.Staeb, R.Gleiter, F.Rominger|2005|Organometallics|24|2106|doi:10.1021/om050048r
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.17355400
title: Dataset for "Bias Deletion Metadynamics Revealing Volume-Rotation Coupling Mechanisms in Metal-Organic Frameworks"

description: Supporting dataset for: “Bias Deletion Metadynamics Revealing Volume-Rotation Coupling Mechanisms in Metal-Organic Frameworks”, Konstantin Stracke and Jack D. Evans, 2025

Contains (in a zipped directory):





data: Input files and simulation data for systems including Alanine-dipeptide, TPA, CAU-13, MIL-53, NU-2000, NU-2002, and MIL-cub.




data: Raw simulation outputs such as bias positions (cvs.npy, hills.h5), trajectories (traj.xyz), and restart files (restart.h5).




data: DFT energies and fitted parameters used for force field refinement.




code: Python scripts for implementing and handling bias potentials within the yaff simulation package.




code: Python scripts for fitting, comparing, and analyzing force field parameters against DFT results.




code: A comprehensive set of Python scripts for post-processing simulation outputs, including the calculation and plotting of 1D and 2D free energy surfaces and histograms.
DOI: 10.5517/cc8rz21
title: CCDC 261363: Experimental Crystal Structure Determination

description: Related Article: C.Schaefer, D.B.Werz, T.H.Staeb, R.Gleiter, F.Rominger|2005|Organometallics|24|2106|doi:10.1021/om050048r
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/cc8hnr4
title: CCDC 253386: Experimental Crystal Structure Determination

description: Related Article: T.K.Panda, A.Zulys, M.T.Gamer, P.W.Roesky|2005|Organometallics|24|2197|doi:10.1021/om0491138
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/cc8rz32
title: CCDC 261364: Experimental Crystal Structure Determination

description: Related Article: C.Schaefer, D.B.Werz, T.H.Staeb, R.Gleiter, F.Rominger|2005|Organometallics|24|2106|doi:10.1021/om050048r
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/cc8hns5
title: CCDC 253387: Experimental Crystal Structure Determination

description: Related Article: T.K.Panda, A.Zulys, M.T.Gamer, P.W.Roesky|2005|Organometallics|24|2197|doi:10.1021/om0491138
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/cc8hnt6
title: CCDC 253388: Experimental Crystal Structure Determination

description: Related Article: T.K.Panda, A.Zulys, M.T.Gamer, P.W.Roesky|2005|Organometallics|24|2197|doi:10.1021/om0491138
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/cc8hnv7
title: CCDC 253389: Experimental Crystal Structure Determination

description: Related Article: T.K.Panda, A.Zulys, M.T.Gamer, P.W.Roesky|2005|Organometallics|24|2197|doi:10.1021/om0491138
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/cc8jh3c
title: CCDC 254172: Experimental Crystal Structure Determination

description: Related Article: W.Uhl, F.Breher, S.Haddadpour, F.Rogel|2005|Organometallics|24|2210|doi:10.1021/om049152j
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/cc8y5q2
title: CCDC 266374: Experimental Crystal Structure Determination

description: Related Article: D.Cuervo, J.Diez, M.P.Gamasa, J.Gimeno|2005|Organometallics|24|2224|doi:10.1021/om0489756
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/cc8y5r3
title: CCDC 266375: Experimental Crystal Structure Determination

description: Related Article: D.Cuervo, J.Diez, M.P.Gamasa, J.Gimeno|2005|Organometallics|24|2224|doi:10.1021/om0489756
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/cc8sdm1
title: CCDC 261783: Experimental Crystal Structure Determination

description: Related Article: V.Miluykov, A.Kataev, O.Sinyashin, P.Lonnecke, E.Hey-Hawkins|2005|Organometallics|24|2233|doi:10.1021/om050078u
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/cc8sdn2
title: CCDC 261784: Experimental Crystal Structure Determination

description: Related Article: V.Miluykov, A.Kataev, O.Sinyashin, P.Lonnecke, E.Hey-Hawkins|2005|Organometallics|24|2233|doi:10.1021/om050078u
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/cc88w0d
title: CCDC 246853: Experimental Crystal Structure Determination

description: Related Article: E.Ionescu, G.von Frantzius, P.G.Jones, R.Streubel|2005|Organometallics|24|2237|doi:10.1021/om049014u
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/cc92w6f
title: CCDC 270884: Experimental Crystal Structure Determination

description: Related Article: M.Baya, M.L.Buil, M.A.Esteruelas, E.Onate|2005|Organometallics|24|2030|doi:10.1021/om0489857
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/cc92nbb
title: CCDC 270671: Experimental Crystal Structure Determination

description: Related Article: T.J.Wadas, S.Chakraborty, R.J.Lachicotte, Quan-Ming Wang, R.Eisenberg|2005|Inorg.Chem.|44|2628|doi:10.1021/ic048886l
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/cc92w7g
title: CCDC 270885: Experimental Crystal Structure Determination

description: Related Article: M.Baya, M.L.Buil, M.A.Esteruelas, E.Onate|2005|Organometallics|24|2030|doi:10.1021/om0489857
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/cc92ncc
title: CCDC 270672: Experimental Crystal Structure Determination

description: Related Article: T.J.Wadas, S.Chakraborty, R.J.Lachicotte, Quan-Ming Wang, R.Eisenberg|2005|Inorg.Chem.|44|2628|doi:10.1021/ic048886l
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/cc92ndd
title: CCDC 270673: Experimental Crystal Structure Determination

description: Related Article: T.J.Wadas, S.Chakraborty, R.J.Lachicotte, Quan-Ming Wang, R.Eisenberg|2005|Inorg.Chem.|44|2628|doi:10.1021/ic048886l
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/cc92nff
title: CCDC 270674: Experimental Crystal Structure Determination

description: Related Article: T.J.Wadas, S.Chakraborty, R.J.Lachicotte, Quan-Ming Wang, R.Eisenberg|2005|Inorg.Chem.|44|2628|doi:10.1021/ic048886l
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/cc92ngg
title: CCDC 270675: Experimental Crystal Structure Determination

description: Related Article: T.J.Wadas, S.Chakraborty, R.J.Lachicotte, Quan-Ming Wang, R.Eisenberg|2005|Inorg.Chem.|44|2628|doi:10.1021/ic048886l
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/cc92nhh
title: CCDC 270676: Experimental Crystal Structure Determination

description: Related Article: Moonhyun Oh, C.L.Stern, C.A.Mirkin|2005|Inorg.Chem.|44|2647|doi:10.1021/ic0482990
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/cc92njj
title: CCDC 270677: Experimental Crystal Structure Determination

description: Related Article: Moonhyun Oh, C.L.Stern, C.A.Mirkin|2005|Inorg.Chem.|44|2647|doi:10.1021/ic0482990
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.