cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc612w5
title: CCDC 179796: Experimental Crystal Structure Determination

description: Related Article: M.Yoshimatsu, K.Oh-Ishi, G.Tanabe, O.Muraoka|2002|J.Chem.Soc.,Perkin Trans.1||1413|doi:10.1039/b203913n
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/cc5qrh3
title: CCDC 170825: Experimental Crystal Structure Determination

description: Related Article: J.Castro, S.Cabaleiro, P.Perez-Lourido, J.Romero, J.A.Garcia-Vazquez, A.Sousa|2002|Z.Anorg.Allg.Chem.|628|1210|doi:10.1002/1521-3749(200206)628:5<1210::AID-ZAAC1210>3.0.CO;2-F
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.17313700
title: Sinking timescales for metals in white dwarf atmospheres

description: Sinking timescales for metals in white dwarf atmospheres

Sinking timescales calculated using the STELUM evolution code. We supply two grids of sinking timescales, labelled 'SV' and 'S3D'. In the SV grid, the depth of convective overshoot varies according to a specified 1D parametrisation, whereas in the S3D grid it is calibrated to the output of 3D simulations. For further details, see Buchan et al. 2025 ("Exogeological inferences from white dwarf pollutants: the impact of stellar physics").

The key variables which determine sinking timescales are the white dwarf's atmospheric composition, its surface gravity, and its effective temperature. The first two of these are specified in the file names. The file name format is GRID_ATM_LOGG.csv, where GRID is the grid type (either SV or S3D), ATM is the atmospheric composition (either H or He), and LOGG indicates the surface gravity, given in log cgs units, multiplied by 10 to remove the decimal place. For example, the file 'S3D_H_80.csv' describes values from the S3D grid, for white dwarfs with H-dominated atmospheres, and surface gravity of log(g) = 8.0. The S3D grid only includes H-dominated atmospheres.

Each file contains text in a comma-delimited csv format. The first column indicates a number of variables. The top row, labelled 'T:' indicates the effective temperature in Kelvin. The second row, labelled 'qcvz:', indicates the depth of the convective zone (including overshoot), expressed as log(1-(m/M)), where m is the mass interior to the base of the convective zone, and M is the total mass of the white dwarf. All other rows correspond to different metals, labelled by their atomic number, and indicate their sinking timescales in units of log(year). For example, reading the third column of S3D_H_80.csv, we find that at an effective temperature of 12000K, the depth of the convective zone is given by q=-13.165, and the sinking timescale of phosphorus (atomic number 15) is expressed as 0.544, which corresponds to 3.5 years (=10^0.544).
DOI: 10.5281/zenodo.17313701
title: Sinking timescales for metals in white dwarf atmospheres

description: Sinking timescales for metals in white dwarf atmospheres

Sinking timescales calculated using the STELUM evolution code. We supply two grids of sinking timescales, labelled 'SV' and 'S3D'. In the SV grid, the depth of convective overshoot varies according to a specified 1D parametrisation, whereas in the S3D grid it is calibrated to the output of 3D simulations. For further details, see Buchan et al. 2025 ("Exogeological inferences from white dwarf pollutants: the impact of stellar physics").

The key variables which determine sinking timescales are the white dwarf's atmospheric composition, its surface gravity, and its effective temperature. The first two of these are specified in the file names. The file name format is GRID_ATM_LOGG.csv, where GRID is the grid type (either SV or S3D), ATM is the atmospheric composition (either H or He), and LOGG indicates the surface gravity, given in log cgs units, multiplied by 10 to remove the decimal place. For example, the file 'S3D_H_80.csv' describes values from the S3D grid, for white dwarfs with H-dominated atmospheres, and surface gravity of log(g) = 8.0. The S3D grid only includes H-dominated atmospheres.

Each file contains text in a comma-delimited csv format. The first column indicates a number of variables. The top row, labelled 'T:' indicates the effective temperature in Kelvin. The second row, labelled 'qcvz:', indicates the depth of the convective zone (including overshoot), expressed as log(1-(m/M)), where m is the mass interior to the base of the convective zone, and M is the total mass of the white dwarf. All other rows correspond to different metals, labelled by their atomic number, and indicate their sinking timescales in units of log(year). For example, reading the third column of S3D_H_80.csv, we find that at an effective temperature of 12000K, the depth of the convective zone is given by q=-13.165, and the sinking timescale of phosphorus (atomic number 15) is expressed as 0.544, which corresponds to 3.5 years (=10^0.544).
DOI: 10.5517/cc5qrj4
title: CCDC 170826: Experimental Crystal Structure Determination

description: Related Article: J.Castro, S.Cabaleiro, P.Perez-Lourido, J.Romero, J.A.Garcia-Vazquez, A.Sousa|2002|Z.Anorg.Allg.Chem.|628|1210|doi:10.1002/1521-3749(200206)628:5<1210::AID-ZAAC1210>3.0.CO;2-F
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/cc5qrk5
title: CCDC 170827: Experimental Crystal Structure Determination

description: Related Article: J.Castro, S.Cabaleiro, P.Perez-Lourido, J.Romero, J.A.Garcia-Vazquez, A.Sousa|2002|Z.Anorg.Allg.Chem.|628|1210|doi:10.1002/1521-3749(200206)628:5<1210::AID-ZAAC1210>3.0.CO;2-F
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/cc3mtl3
title: CCDC 108425: Experimental Crystal Structure Determination

description: Related Article: M.Horner, A.J.Bortoluzzi, J.Beck, M.Serafin|2002|Z.Anorg.Allg.Chem.|628|1104|doi:10.1002/1521-3749(200206)628:5<1104::AID-ZAAC1104>3.0.CO;2-#
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/cc5qrl6
title: CCDC 170828: Experimental Crystal Structure Determination

description: Related Article: J.Castro, S.Cabaleiro, P.Perez-Lourido, J.Romero, J.A.Garcia-Vazquez, A.Sousa|2002|Z.Anorg.Allg.Chem.|628|1210|doi:10.1002/1521-3749(200206)628:5<1210::AID-ZAAC1210>3.0.CO;2-F
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/cc5yvmk
title: CCDC 177649: Experimental Crystal Structure Determination

description: Related Article: Junhu Wang, M.Takahashi, M.Takeda|2002|Bull.Chem.Soc.Jpn.|75|735|doi:10.1246/bcsj.75.735
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/cc668xk
title: CCDC 184788: Experimental Crystal Structure Determination

description: Related Article: R.A.Moss, P.K.Gong, H.Morales-Rojas|2002|Org.Lett.|4|1835|doi:10.1021/ol0200394
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/cc5yvnl
title: CCDC 177650: Experimental Crystal Structure Determination

description: Related Article: Junhu Wang, M.Takahashi, M.Takeda|2002|Bull.Chem.Soc.Jpn.|75|735|doi:10.1246/bcsj.75.735
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/cc5yvpm
title: CCDC 177651: Experimental Crystal Structure Determination

description: Related Article: Junhu Wang, M.Takahashi, M.Takeda|2002|Bull.Chem.Soc.Jpn.|75|735|doi:10.1246/bcsj.75.735
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/cc5qxlc
title: CCDC 170983: Experimental Crystal Structure Determination

description: Related Article: M.Parvez, S.M.H.Kabir, T.S.Sorenson, Fang Sun, B.Watson|2002|Can.J.Chem.|80|413|doi:10.1139/v02-033
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/cc5qxmd
title: CCDC 170984: Experimental Crystal Structure Determination

description: Related Article: M.Parvez, S.M.H.Kabir, T.S.Sorenson, Fang Sun, B.Watson|2002|Can.J.Chem.|80|413|doi:10.1139/v02-033
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/cc69j77
title: CCDC 187898: Experimental Crystal Structure Determination

description: Related Article: A.Brossi, O.Boye, A.Muzaffar, H.J.C.Yeh, V.Toome, B.Wegrzynski, C.George|1990|FEBS Lett.|262|5|doi:10.1016/0014-5793(90)80139-A
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/cc63wjp
title: CCDC 182482: Experimental Crystal Structure Determination

description: Related Article: P.Camps, G.Colet, M.Font-Bardia, V.Munoz-Torrero, X.Solans, S.Vazquez|2002|Tetrahedron:Asymm.|13|759|doi:10.1016/S0957-4166(02)00184-2
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/cc63wkq
title: CCDC 182483: Experimental Crystal Structure Determination

description: Related Article: P.Camps, G.Colet, M.Font-Bardia, V.Munoz-Torrero, X.Solans, S.Vazquez|2002|Tetrahedron:Asymm.|13|759|doi:10.1016/S0957-4166(02)00184-2
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/cc63wlr
title: CCDC 182484: Experimental Crystal Structure Determination

description: Related Article: P.Camps, G.Colet, M.Font-Bardia, V.Munoz-Torrero, X.Solans, S.Vazquez|2002|Tetrahedron:Asymm.|13|759|doi:10.1016/S0957-4166(02)00184-2
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/cc5x6lv
title: CCDC 176067: Experimental Crystal Structure Determination

description: Related Article: C.Santini, M.Pellei, G.G.Lobbia, A.Cingolani, R.Spagna, M.Camalli|2002|Inorg.Chem.Commun.|5|430|doi:10.1016/S1387-7003(02)00444-6
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/cc621lw
title: CCDC 180717: Experimental Crystal Structure Determination

description: Related Article: P.Camps, G.Colet, M.Font-Bardia, V.Munoz-Torrero, X.Solans, S.Vazquez|2002|Tetrahedron:Asymm.|13|759|doi:10.1016/S0957-4166(02)00184-2
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/cc65ff6
title: CCDC 183967: Experimental Crystal Structure Determination

description: Related Article: A.V.Bedekar, T.Watanabe, K.Tanaka, K.Fuji|2002|Tetrahedron:Asymm.|13|721|doi:10.1016/S0957-4166(02)00176-3
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/cc65fg7
title: CCDC 183968: Experimental Crystal Structure Determination

description: Related Article: J.Yamazaki, A.V.Bedekar, T.Watanabe, K.Tanaka, J.Watanabe, K.Fuji|2002|Tetrahedron:Asymm.|13|729|doi:10.1016/S0957-4166(02)00177-5
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/cc5p6wx
title: CCDC 169349: Experimental Crystal Structure Determination

description: Related Article: J.Guillon, P.Sonnet, J.-P.Malval, S.Massip, I.Gosse, J.-M.Leger, R.Lapouyade, J.Rochette, J.-P.Monti, C.Jarry|2002|Supramol.Chem.|14|437|doi:10.1080/1061027021000002404
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/cc5bmps
title: CCDC 159175: Experimental Crystal Structure Determination

description: Related Article: A.de Raadt, B.Fetz, H.Griengl, M.F.Klingler, B.Krenn, K.Mereiter, D.F.Munzer, P.Plachota, H.Weber, R.Saf|2001|Tetrahedron|57|8151|doi:10.1016/S0040-4020(01)00803-1
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/cc5p6xy
title: CCDC 169350: Experimental Crystal Structure Determination

description: Related Article: J.Guillon, P.Sonnet, J.-P.Malval, S.Massip, I.Gosse, J.-M.Leger, R.Lapouyade, J.Rochette, J.-P.Monti, C.Jarry|2002|Supramol.Chem.|14|437|doi:10.1080/1061027021000002404
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/cc5bmqt
title: CCDC 159176: Experimental Crystal Structure Determination

description: Related Article: A.de Raadt, B.Fetz, H.Griengl, M.F.Klingler, B.Krenn, K.Mereiter, D.F.Munzer, P.Plachota, H.Weber, R.Saf|2001|Tetrahedron|57|8151|doi:10.1016/S0040-4020(01)00803-1
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/cc5bmrv
title: CCDC 159177: Experimental Crystal Structure Determination

description: Related Article: A.de Raadt, B.Fetz, H.Griengl, M.F.Klingler, B.Krenn, K.Mereiter, D.F.Munzer, P.Plachota, H.Weber, R.Saf|2001|Tetrahedron|57|8151|doi:10.1016/S0040-4020(01)00803-1
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/cc5c8b3
title: CCDC 159784: Experimental Crystal Structure Determination

description: Related Article: A.de Raadt, B.Fetz, H.Griengl, M.F.Klingler, B.Krenn, K.Mereiter, D.F.Munzer, P.Plachota, H.Weber, R.Saf|2001|Tetrahedron|57|8151|doi:10.1016/S0040-4020(01)00803-1
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/cc55s9d
title: CCDC 154513: Experimental Crystal Structure Determination

description: Related Article: S.Caddick, S.Cheung, V.E.Doyle, L.M.Frost, M.G.Soscia, V.M.Delisser, M.R.V.Williams, Z.C.Etheridge, S.Khan, P.B.Hitchcock, G.Pairaudeau, S.Vile|2001|Tetrahedron|57|6295|doi:10.1016/S0040-4020(01)00590-7
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/cc5htxc
title: CCDC 164173: Experimental Crystal Structure Determination

description: Related Article: A.de Raadt, B.Fetz, H.Griengl, M.F.Klingler, B.Krenn, K.Mereiter, D.F.Munzer, P.Plachota, H.Weber, R.Saf|2001|Tetrahedron|57|8151|doi:10.1016/S0040-4020(01)00803-1
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/cc55sbf
title: CCDC 154514: Experimental Crystal Structure Determination

description: Related Article: S.Caddick, S.Cheung, V.E.Doyle, L.M.Frost, M.G.Soscia, V.M.Delisser, M.R.V.Williams, Z.C.Etheridge, S.Khan, P.B.Hitchcock, G.Pairaudeau, S.Vile|2001|Tetrahedron|57|6295|doi:10.1016/S0040-4020(01)00590-7
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/cc55scg
title: CCDC 154515: Experimental Crystal Structure Determination

description: Related Article: S.Caddick, S.Cheung, V.E.Doyle, L.M.Frost, M.G.Soscia, V.M.Delisser, M.R.V.Williams, Z.C.Etheridge, S.Khan, P.B.Hitchcock, G.Pairaudeau, S.Vile|2001|Tetrahedron|57|6295|doi:10.1016/S0040-4020(01)00590-7
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/cc55sdh
title: CCDC 154516: Experimental Crystal Structure Determination

description: Related Article: S.Caddick, S.Cheung, V.E.Doyle, L.M.Frost, M.G.Soscia, V.M.Delisser, M.R.V.Williams, Z.C.Etheridge, S.Khan, P.B.Hitchcock, G.Pairaudeau, S.Vile|2001|Tetrahedron|57|6295|doi:10.1016/S0040-4020(01)00590-7
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.