cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.3535/qps-m9b-lrc
title: Holcus lanatus L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/0jk-bmq-rn5
title: Oxalis acetosella L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/61b-ew9-9cv
title: Astragalus glycyphyllos L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.13140/rg.2.2.11727.89768
title: EqOfPalestine1927
DOI: 10.3535/07b-ybs-kvx
title: Euphorbia taurinensis All.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/egr-k91-a7c
title: Arabis gerardii (Besser) Besser ex W. D. J. Koch

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/vrx-frm-d7q
title: Ranunculus trichophyllus Chaix

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/8sr-hxe-x9s
title: Linnaea borealis var. americana (J. Forbes) Rehder

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/bl8-bnc-7ja
title: Dittrichia graveolens (L.) Greuter

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/sn3-647-0ea
title: Cochlearia danica L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/8tl-s24-66z
title: Trifolium thalii Vill.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/j02-amr-y2y
title: Mollugo verticillata L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.25505/fiz.icsd.cc7k7dd
title: CSD 225103: Experimental Crystal Structure Determination

description: Related Article: G.M. Veith, M.V. Lobanov, T.J. Emge, M. Greenblatt, M. Croft, F. Stowasser, J. Hadermann, G. van Tendeloo|2003|J.Mater.Chem.|13|1623|
description: Related Article: G.M.Veith,M.V.Lobanov,T.J.Emge,M.Greenblatt,M.Croft, F.Stowasser,J.Hadermann,G.V.Tendeloo|2004|J.Mater.Chem.|14|1623|doi:10.1039/b315028c
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.3535/m8p-lq6-f7j
title: Eustoma grandiflorum (Raf.) Shinners

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/rbm-9dh-8jm
title: Symphoricarpos albus (L.) S. F. Blake

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/s6v-wal-vqq
title: Aphanes L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.13140/rg.2.2.26172.03203
title: loglinearparameters20may16no1
DOI: 10.25345/c5d50g98n
title: MassIVE MSV000099515 - Native Cation and Anion Exchange Chromatography-Mass Spectrometry for the Parallel Analysis of Acidic and Basic Proteoforms in Cell Lysates
title: The characterization of proteoforms in complex biological samples (e.g., cell lysates) is a significant analytical challenge due to their complexity and heterogeneity. While native ion-exchange chromatography (IEC) hyphenated with native mass spectrometry (nMS) is a powerful method for resolving protein charge variants under non-denaturing conditions, its application to complex proteome samples is still limited. Two key limitations constrain the analysis: (i) the restricted availability of volatile buffer systems, which frequently leads to non-linear pH gradients and subsequent co-elution of proteoforms; and ii) reliance on a single ion-exchange mode (either anion or cation exchange), which provides insufficient resolving power for complex protein mixtures spanning a broad range of isoelectric points. To address these challenges, we developed a novel online nanoflow dual IEC-nMS platform. Mobile phases for strong anion-exchange (SAX) and strong cation-exchange (SCX) were first optimized with various volatile salts through analytical-scale chromatographic separations. This enabled methods with wide linear pH ranges spanning from 2.6 to 5.0 for SAX and 5.0 to 8.5 for SCX. Subsequently, nanoflow SAX- and SCX-nMS were developed using self-packed capillary columns operated at a flow rate of 500 nL/min. To facilitate the highly efficient and simultaneous analysis of both acidic and basic proteoforms, we created a double-barrel setup that integrates the nanoSAX and nanoSCX in a non-interfering manner. The enhanced sensitivity and selectivity of the developed methods allowed for the detection of more than 1,000 proteoforms in a complex E. coli cell lysate, with molecular weights ranging from 10 to 150 kDa.
DOI: 10.3535/2jq-lg3-pdp
title: Centaurea cyanus L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/r1k-8y1-089
title: Juncus effusus L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/z4z-dbe-616
title: Pinus wallichiana A. B. Jacks.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/19f-qvv-hz0
title: Biscutella laevigata L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/gex-nd4-jv7
title: Bupleurum praealtum L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/rbp-va6-lhl
title: Veronica officinalis L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/rys-2bq-y9d
title: Gleditsia triacanthos L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/rzc-045-lh8
title: Hypericum perforatum L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/30r-d7s-39w
title: Berberis vulgaris L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/gxp-273-95w
title: Avenella flexuosa (L.) Drejer

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/25y-9fm-645
title: Carpinus betulus L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/28g-yhy-h9k
title: Lithospermum officinale L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/g98-174-qkh
title: Cardamine hirsuta L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5281/zenodo.17370432
title: DATABASE
DOI: 10.13140/rg.2.2.10600.67844
title: Nandong Smong Nyanyian Sarana Penyelamatan Diri dari Bencana Tsunami dalam Kebudayaan Suku Simeulue di Desa Sukamaju: Kajian Musikal, Tekstual, Fungsional, dan Kearifan Lokal.
DOI: 10.3535/p4e-xl4-vhx
title: Trifolium incarnatum L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/yc0-1e6-02r
title: Deschampsia cespitosa (L.) P. Beauv.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/ztr-wpw-p16
title: Vicia dumetorum L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/g05-81l-qcc
title: Vicia cracca L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/hl3-3gw-dcc
title: Ornithogalum umbellatum L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/cc9vffz
title: CCDC 293521: Experimental Crystal Structure Determination

description: Related Article: M.Horner, D.M.Borchhardt, J.Daniels, J.Beck|2006|Anal.Sci.:X-Ray Struct.Anal.Online|22|x305|doi:10.2116/analscix.22.x305
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/ccnpqnp
title: CCDC 616703: Experimental Crystal Structure Determination

description: Related Article: T.Akhtar, S.Hameed, Xiaoming Lu, K.A.Yasin, M.H.Khan|2006|Anal.Sci.:X-Ray Struct.Anal.Online|22|x307|doi:10.2116/analscix.22.x307
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: 10.13140/rg.2.2.17599.92329
title: Отношение на финансови експерти към критиките на Доклада на ЕК за включване в задълбочени прегледи за предотвратяване и коригиране на макроикономическите дисбаланси – февруари 2015 г.
DOI: 10.13140/rg.2.2.18019.35360
title: TPX diagram obtained with ALROSA data base ( analyzed by Ivanov A.S. Mirny )
DOI: 10.3535/2yh-z7f-qb7
title: Leymus innovatus (Beal) Pilg.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/482-z70-hv5
title: Ceratophyllum demersum L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/tah-782-ey7
title: Chaerophyllum aromaticum L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/cc8ldmv
title: CCDC 256017: Experimental Crystal Structure Determination

description: Related Article: M.M.Endeshaw, A.Bayer, L.K.Hansen, O.R.Gautun|2006|Eur.J.Org.Chem.|2006|5249|doi:10.1002/ejoc.200600083
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: 10.3535/012-9bk-cg1
title: Bidens frondosa L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/fdg-qm9-b9t
title: Castanea sativa Mill.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/hz8-ey5-wzz
title: Arenaria serpyllifolia L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/cc8ldnw
title: CCDC 256018: Experimental Crystal Structure Determination

description: Related Article: M.M.Endeshaw, A.Bayer, L.K.Hansen, O.R.Gautun|2006|Eur.J.Org.Chem.|2006|5249|doi:10.1002/ejoc.200600083
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/cc8mc9j
title: CCDC 256937: Experimental Crystal Structure Determination

description: Related Article: M.M.Endeshaw, A.Bayer, L.K.Hansen, O.R.Gautun|2006|Eur.J.Org.Chem.|2006|5249|doi:10.1002/ejoc.200600083
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: 10.3535/p89-ypt-xgn
title: Astragalus onobrychis L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/rrp-9wa-mwe
title: Polypodium L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/cc8mccl
title: CCDC 256939: Experimental Crystal Structure Determination

description: Related Article: M.M.Endeshaw, A.Bayer, L.K.Hansen, O.R.Gautun|2006|Eur.J.Org.Chem.|2006|5249|doi:10.1002/ejoc.200600083
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: 10.3535/35l-5w7-a7m
title: Sonchus asper (L.) Hill

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/9re-j0s-dd4
title: Lupinus polyphyllus Lindl.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/q0s-cpw-2rb
title: Ambrosia artemisiifolia L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/cc8m9qw
title: CCDC 256888: Experimental Crystal Structure Determination

description: Related Article: M.M.Endeshaw, A.Bayer, L.K.Hansen, O.R.Gautun|2006|Eur.J.Org.Chem.|2006|5249|doi:10.1002/ejoc.200600083
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/cc8m9rx
title: CCDC 256889: Experimental Crystal Structure Determination

description: Related Article: M.M.Endeshaw, A.Bayer, L.K.Hansen, O.R.Gautun|2006|Eur.J.Org.Chem.|2006|5249|doi:10.1002/ejoc.200600083
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: 10.3535/6vx-3v8-3hv
title: Sonchus palustris L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/nvh-9zg-2x0
title: Tamarix pentandra Pall.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/xpb-lb1-113
title: Pyrus pyraster (L.) Burgsd.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/cc5v69h
title: CCDC 174136: Experimental Crystal Structure Determination

description: Related Article: S.K.Maiti, K.M.A.Malik, S.Gupta, S.Chakraborty, A.K.Ganguli, A.K.Mukherjee, R.Bhattacharyya|2006|Inorg.Chem.|45|9843|doi:10.1021/ic0607235
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: 10.3535/cja-ygm-k8m
title: Centaurea cyanus L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/hxz-d0d-mat
title: Trifolium resupinatum L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/cc5v6bj
title: CCDC 174137: Experimental Crystal Structure Determination

description: Related Article: S.K.Maiti, K.M.A.Malik, S.Gupta, S.Chakraborty, A.K.Ganguli, A.K.Mukherjee, R.Bhattacharyya|2006|Inorg.Chem.|45|9843|doi:10.1021/ic0607235
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: 10.3535/7c6-azt-1x6
title: Arctium tomentosum Mill.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/9ef-c4k-4k2
title: Lunaria rediviva L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/rbg-ht7-1x9
title: Sonchus asper (L.) Hill

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/cc5v6ck
title: CCDC 174138: Experimental Crystal Structure Determination

description: Related Article: S.K.Maiti, K.M.A.Malik, S.Gupta, S.Chakraborty, A.K.Ganguli, A.K.Mukherjee, R.Bhattacharyya|2006|Inorg.Chem.|45|9843|doi:10.1021/ic0607235
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/cc5v6dl
title: CCDC 174139: Experimental Crystal Structure Determination

description: Related Article: S.K.Maiti, K.M.A.Malik, S.Gupta, S.Chakraborty, A.K.Ganguli, A.K.Mukherjee, R.Bhattacharyya|2006|Inorg.Chem.|45|9843|doi:10.1021/ic0607235
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: 10.3535/1wh-t9h-dm3
title: Genista januensis Viv.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/a46-jl6-9nv
title: Deschampsia cespitosa (L.) P. Beauv.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccp7ssg
title: CCDC 633106: Experimental Crystal Structure Determination

description: Related Article: S.K.Maiti, K.M.A.Malik, S.Gupta, S.Chakraborty, A.K.Ganguli, A.K.Mukherjee, R.Bhattacharyya|2006|Inorg.Chem.|45|9843|doi:10.1021/ic0607235
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/ccp7sth
title: CCDC 633107: Experimental Crystal Structure Determination

description: Related Article: S.K.Maiti, K.M.A.Malik, S.Gupta, S.Chakraborty, A.K.Ganguli, A.K.Mukherjee, R.Bhattacharyya|2006|Inorg.Chem.|45|9843|doi:10.1021/ic0607235
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: 10.3535/h40-37k-fwl
title: Adoxa moschatellina L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/l4f-k5n-jgs
title: Amorpha fruticosa L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/spl-my0-kgs
title: Centaurea triumfetti All.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/yx5-21a-53y
title: Cotoneaster integerrimus Medik.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccn7srd
title: CCDC 603314: Experimental Crystal Structure Determination

description: Related Article: Xiaomin Zhang, B.Bernet, A.Vasella|2006|Helv.Chim.Acta|89|2861|doi:10.1002/hlca.200690259
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: 10.3535/e87-zgm-pcp
title: Sonchus oleraceus L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/ng6-q06-ntd
title: Sagina apetala subsp. apetala Ard.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccnsbyp
title: CCDC 619223: Experimental Crystal Structure Determination

description: Related Article: S.Yamada, J.Yamamoto, E.Ohta|2007|Tetrahedron Lett.|48|855|doi:10.1016/j.tetlet.2006.11.142
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/ccnsbzq
title: CCDC 619224: Experimental Crystal Structure Determination

description: Related Article: S.Yamada, J.Yamamoto, E.Ohta|2007|Tetrahedron Lett.|48|855|doi:10.1016/j.tetlet.2006.11.142
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: 10.3535/eyf-76w-27c
title: Pinus sylvestris L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/l9n-bht-t2x
title: Astragalus americanus (Hook.) M. E. Jones

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/p0r-vak-001
title: Centaurea montana L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccnlbxg
title: CCDC 613456: Experimental Crystal Structure Determination

description: Related Article: L.Jimenez-Gonzalez, S.Garcia-Munoz, M.Alvarez-Corral, M.Munoz-Dorado, I.Rodriguez-Garcia|2007|Chem.-Eur.J.|13|557|doi:10.1002/chem.200601017
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.