cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1ngj2q
title: CCDC 1533293: Experimental Crystal Structure Determination

description: Related Article: C. A. Gunawardana, J. Desper, A. S. Sinha, M. Ðaković, C. B. Aakeröy|2017|Faraday Discuss.|203|371|doi:10.1039/C7FD00080D
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/ccdc.csd.cc1ngj3r
title: CCDC 1533294: Experimental Crystal Structure Determination

description: Related Article: C. A. Gunawardana, J. Desper, A. S. Sinha, M. Ðaković, C. B. Aakeröy|2017|Faraday Discuss.|203|371|doi:10.1039/C7FD00080D
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/ccdc.csd.cc1ngj4s
title: CCDC 1533295: Experimental Crystal Structure Determination

description: Related Article: C. A. Gunawardana, J. Desper, A. S. Sinha, M. Ðaković, C. B. Aakeröy|2017|Faraday Discuss.|203|371|doi:10.1039/C7FD00080D
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/ccdc.csd.cc1ngj5t
title: CCDC 1533296: Experimental Crystal Structure Determination

description: Related Article: C. A. Gunawardana, J. Desper, A. S. Sinha, M. Ðaković, C. B. Aakeröy|2017|Faraday Discuss.|203|371|doi:10.1039/C7FD00080D
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/ccdc.csd.cc1ngj6v
title: CCDC 1533297: Experimental Crystal Structure Determination

description: Related Article: C. A. Gunawardana, J. Desper, A. S. Sinha, M. Ðaković, C. B. Aakeröy|2017|Faraday Discuss.|203|371|doi:10.1039/C7FD00080D
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/ccdc.csd.cc1ngj7w
title: CCDC 1533298: Experimental Crystal Structure Determination

description: Related Article: C. A. Gunawardana, J. Desper, A. S. Sinha, M. Ðaković, C. B. Aakeröy|2017|Faraday Discuss.|203|371|doi:10.1039/C7FD00080D
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/ccdc.csd.cc1ngj8x
title: CCDC 1533299: Experimental Crystal Structure Determination

description: Related Article: C. A. Gunawardana, J. Desper, A. S. Sinha, M. Ðaković, C. B. Aakeröy|2017|Faraday Discuss.|203|371|doi:10.1039/C7FD00080D
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/ccdc.csd.cc1ngj9y
title: CCDC 1533300: Experimental Crystal Structure Determination

description: Related Article: C. A. Gunawardana, J. Desper, A. S. Sinha, M. Ðaković, C. B. Aakeröy|2017|Faraday Discuss.|203|371|doi:10.1039/C7FD00080D
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/ccdc.csd.cc1ngjbz
title: CCDC 1533301: Experimental Crystal Structure Determination

description: Related Article: Edikarlos M. Brasil, Luciana M. Canavieira, Érica T. C. Cardoso, Edilene O. Silva, Jerônimo Lameira, José L. M. Nascimento, Vera L. Eifler-Lima, Barbarella M. Macchi, Dharmarajan Sriram, Paul V. Bernhardt, José Rogério Araújo Silva, Craig M. Williams, Cláudio N. Alves|2017|Chem.Biol.Drug.Des.|90|804|doi:10.1111/cbdd.13001
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/ccdc.csd.cc1ngjc0
title: CCDC 1533302: Experimental Crystal Structure Determination

description: Related Article: Edikarlos M. Brasil, Luciana M. Canavieira, Érica T. C. Cardoso, Edilene O. Silva, Jerônimo Lameira, José L. M. Nascimento, Vera L. Eifler-Lima, Barbarella M. Macchi, Dharmarajan Sriram, Paul V. Bernhardt, José Rogério Araújo Silva, Craig M. Williams, Cláudio N. Alves|2017|Chem.Biol.Drug.Des.|90|804|doi:10.1111/cbdd.13001
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/ccdc.csd.cc1ngjd1
title: CCDC 1533303: Experimental Crystal Structure Determination

description: Related Article: Edikarlos M. Brasil, Luciana M. Canavieira, Érica T. C. Cardoso, Edilene O. Silva, Jerônimo Lameira, José L. M. Nascimento, Vera L. Eifler-Lima, Barbarella M. Macchi, Dharmarajan Sriram, Paul V. Bernhardt, José Rogério Araújo Silva, Craig M. Williams, Cláudio N. Alves|2017|Chem.Biol.Drug.Des.|90|804|doi:10.1111/cbdd.13001
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/ccdc.csd.cc1ngjf2
title: CCDC 1533304: Experimental Crystal Structure Determination

description: Related Article: Edikarlos M. Brasil, Luciana M. Canavieira, Érica T. C. Cardoso, Edilene O. Silva, Jerônimo Lameira, José L. M. Nascimento, Vera L. Eifler-Lima, Barbarella M. Macchi, Dharmarajan Sriram, Paul V. Bernhardt, José Rogério Araújo Silva, Craig M. Williams, Cláudio N. Alves|2017|Chem.Biol.Drug.Des.|90|804|doi:10.1111/cbdd.13001
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/ccdc.csd.cc1ngjg3
title: CCDC 1533305: Experimental Crystal Structure Determination

description: Related Article: Arun Jyoti Borah, Zhuangzhi Shi|2017|Chem.Commun.|53|3945|doi:10.1039/C7CC01274H
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/ccdc.csd.cc1ngjpb
title: CCDC 1533312: Experimental Crystal Structure Determination

description: Related Article: Daniel S. Wenholz, Ming Zeng, Cong Ma, Marcin Mielczarek, Xiao Yang, Mohan Bhadbhade, David St. C. Black, Peter J. Lewis, Renate Griffith, Naresh Kumar|2017|Bioorg.Med.Chem.Lett.|27|4302|doi:10.1016/j.bmcl.2017.08.036
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/ccdc.csd.cc1ngjqc
title: CCDC 1533313: Experimental Crystal Structure Determination

description: Related Article: Daniel S. Wenholz, Ming Zeng, Cong Ma, Marcin Mielczarek, Xiao Yang, Mohan Bhadbhade, David St. C. Black, Peter J. Lewis, Renate Griffith, Naresh Kumar|2017|Bioorg.Med.Chem.Lett.|27|4302|doi:10.1016/j.bmcl.2017.08.036
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/ccdc.csd.cc1k6b8c
title: CCDC 1436052: Experimental Crystal Structure Determination

description: Related Article: Masaaki Kitano, Takayuki Tanaka, Atsuhiro Osuka|2017|Organometallics|36|2559|doi:10.1021/acs.organomet.7b00130
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/ccdc.csd.cc1k6b69
title: CCDC 1436050: Experimental Crystal Structure Determination

description: Related Article: Masaaki Kitano, Takayuki Tanaka, Atsuhiro Osuka|2017|Organometallics|36|2559|doi:10.1021/acs.organomet.7b00130
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/ccdc.csd.cc1ngkym
title: CCDC 1533351: Experimental Crystal Structure Determination

description: Related Article: Masaaki Kitano, Takayuki Tanaka, Atsuhiro Osuka|2017|Organometallics|36|2559|doi:10.1021/acs.organomet.7b00130
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/ccdc.csd.cc1mk9dw
title: CCDC 1506178: Experimental Crystal Structure Determination

description: Related Article: Kovuru Gopalaiah, Anupama Saini, Sankala Naga Chandrudu, Devarapalli Chenna Rao, Harsh Yadav, Binay Kumar|2017|Org.Biomol.Chem.|15|2259|doi:10.1039/C7OB00122C
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/ccdc.csd.cc1ngl90
title: CCDC 1533362: Experimental Crystal Structure Determination

description: Related Article: Kovuru Gopalaiah, Anupama Saini, Sankala Naga Chandrudu, Devarapalli Chenna Rao, Harsh Yadav, Binay Kumar|2017|Org.Biomol.Chem.|15|2259|doi:10.1039/C7OB00122C
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/ccdc.csd.cc1nglb1
title: CCDC 1533363: Experimental Crystal Structure Determination

description: Related Article: Kovuru Gopalaiah, Anupama Saini, Sankala Naga Chandrudu, Devarapalli Chenna Rao, Harsh Yadav, Binay Kumar|2017|Org.Biomol.Chem.|15|2259|doi:10.1039/C7OB00122C
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/ccdc.csd.cc1mk9cv
title: CCDC 1506177: Experimental Crystal Structure Determination

description: Related Article: Kovuru Gopalaiah, Anupama Saini, Sankala Naga Chandrudu, Devarapalli Chenna Rao, Harsh Yadav, Binay Kumar|2017|Org.Biomol.Chem.|15|2259|doi:10.1039/C7OB00122C
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/ccdc.csd.cc1nglc2
title: CCDC 1533364: Experimental Crystal Structure Determination

description: Related Article: Kovuru Gopalaiah, Anupama Saini, Sankala Naga Chandrudu, Devarapalli Chenna Rao, Harsh Yadav, Binay Kumar|2017|Org.Biomol.Chem.|15|2259|doi:10.1039/C7OB00122C
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.30437405
title: Untargeted LC–MS/MS metabolomics of femoral/tibial bone tissues from OVX-induced osteoporosis mice treated with DCNPs, ALN, Mix, PBS treatment or healthy controls

description: This dataset contains untargeted metabolomics profiles acquired by UPLC–HRMS (positive and negative ESI modes) from femur/tibia bone tissues of OVX-induced osteoporosis mice across five groups.Healthy (sham) (Labelled <i>NC</i> in data file)OP + PBS (PBS)(Labelled <i>OVX </i>in data file)OP + Alendronate (ALN)(Labelled <i>ALN </i>in data file)OP + Mix (EA + ALN + PEI + CaCl2 without 2-FPBA)(Labelled <i>Mix </i>in data file)OP + DCNPs (EA + ALN + PEI + 2-FPBA + CaCl2) (Labelled <i>NPs </i>in data file)<br>Female C57BL/6J mice were used. The goal is to characterize DCNP-mediated transcriptional reprogramming in bone, including activation of JAK2–STAT3 signaling and suppression of inflammatory lipid metabolism pathways identified in the companion manuscript<br>Provider<br>Untargeted metabolomics was performed by Lianchuan Company (commercial service provider).Assay and platformAssay type: Untargeted UPLC–HRMS/MS (ESI+ and ESI−)UPLC: Waters ACQUITY UPLC with ACQUITY UPLC T3 column (100 × 2.1 mm, 1.8 μm), 40 °CMobile phases: A = water + 5 mM ammonium acetate + 5 mM acetic acid; B = acetonitrileGradient: 0–0.8 min 2% B; 0.8–2.8 min 2–70% B; 2.8–5.6 min 70–90% B; 5.6–6.4 min 90–100% B; 6.4–8.0 min 100% B; 8.0–8.1 min 100–2% B; 8.1–10.0 min re-equilibration at 2% BFlow rate: 0.3 mL/minMS: SCIEX TripleTOF 6600; IDA mode; mass range 60–1200 m/z; ESI+ 5000 V / ESI− −4500 V; source temp 500 °CQC: pooled QC injected every 10 samples; calibration every 20 samplesSamplesSpecies/strain/sex: Mus musculus, C57BL/6J, femaleTissue: Femur and tibia (bone)Groups and size: 5 groups × n = 6 biological replicates per group = 30 samples total (+ pooled QC)Model and treatments: variectomy (OVX) osteoporosis model; sham for HealthyEthics: Approved by the Laboratory Animal Ethics Committee of the First Affiliated Hospital of Wenzhou Medical University (No. WYYY-AEC-2025-008)
DOI: 10.6084/m9.figshare.30437405.v1
title: Untargeted LC–MS/MS metabolomics of femoral/tibial bone tissues from OVX-induced osteoporosis mice treated with DCNPs, ALN, Mix, PBS treatment or healthy controls

description: This dataset contains untargeted metabolomics profiles acquired by UPLC–HRMS (positive and negative ESI modes) from femur/tibia bone tissues of OVX-induced osteoporosis mice across five groups.Healthy (sham) (Labelled <i>NC</i> in data file)OP + PBS (PBS)(Labelled <i>OVX </i>in data file)OP + Alendronate (ALN)(Labelled <i>ALN </i>in data file)OP + Mix (EA + ALN + PEI + CaCl2 without 2-FPBA)(Labelled <i>Mix </i>in data file)OP + DCNPs (EA + ALN + PEI + 2-FPBA + CaCl2) (Labelled <i>NPs </i>in data file)<br>Female C57BL/6J mice were used. The goal is to characterize DCNP-mediated transcriptional reprogramming in bone, including activation of JAK2–STAT3 signaling and suppression of inflammatory lipid metabolism pathways identified in the companion manuscript<br>Provider<br>Untargeted metabolomics was performed by Lianchuan Company (commercial service provider).Assay and platformAssay type: Untargeted UPLC–HRMS/MS (ESI+ and ESI−)UPLC: Waters ACQUITY UPLC with ACQUITY UPLC T3 column (100 × 2.1 mm, 1.8 μm), 40 °CMobile phases: A = water + 5 mM ammonium acetate + 5 mM acetic acid; B = acetonitrileGradient: 0–0.8 min 2% B; 0.8–2.8 min 2–70% B; 2.8–5.6 min 70–90% B; 5.6–6.4 min 90–100% B; 6.4–8.0 min 100% B; 8.0–8.1 min 100–2% B; 8.1–10.0 min re-equilibration at 2% BFlow rate: 0.3 mL/minMS: SCIEX TripleTOF 6600; IDA mode; mass range 60–1200 m/z; ESI+ 5000 V / ESI− −4500 V; source temp 500 °CQC: pooled QC injected every 10 samples; calibration every 20 samplesSamplesSpecies/strain/sex: Mus musculus, C57BL/6J, femaleTissue: Femur and tibia (bone)Groups and size: 5 groups × n = 6 biological replicates per group = 30 samples total (+ pooled QC)Model and treatments: variectomy (OVX) osteoporosis model; sham for HealthyEthics: Approved by the Laboratory Animal Ethics Committee of the First Affiliated Hospital of Wenzhou Medical University (No. WYYY-AEC-2025-008)
DOI: 10.5517/ccdc.csd.cc1ngjtg
title: CCDC 1533316: Experimental Crystal Structure Determination

description: Related Article: Qi-Jun Yao, Shuo Zhang, Bei-Bei Zhan, Bing-Feng Shi|2017|Angew.Chem.,Int.Ed.|56|6617|doi:10.1002/anie.201701849
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/ccdc.csd.cc1ngjvh
title: CCDC 1533317: Experimental Crystal Structure Determination

description: Related Article: M. Gao, L.-P. Lu|2017|IUCrData|2|x170271|doi:10.1107/S2414314617002711
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/ccdc.csd.cc1ngjwj
title: CCDC 1533318: Experimental Crystal Structure Determination

description: Related Article: R. Du, L. Meng, L.-P. Lu|2017|IUCrData|2|x170272|doi:10.1107/S2414314617002723
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/ccdc.csd.cc1ngjxk
title: CCDC 1533319: Experimental Crystal Structure Determination

description: Related Article: Saima Perveen, Zhifei Zhao, Guoxiang Zhang, Jian Liu, Muhammad Anwar, and Xinqiang Fang|2017|Org.Lett.|19|2470|doi:10.1021/acs.orglett.7b00555
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/ccdc.csd.cc1ngjyl
title: CCDC 1533320: Experimental Crystal Structure Determination

description: Related Article: Li Liu,  Shu-Hua Bai,  Yang Li,  Li-Xun Wang,  Yang Hu,  Hui-Ling Sung,  and Jian Li|2017|J.Org.Chem.|82|11084|doi:10.1021/acs.joc.7b02035
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/ccdc.csd.cc1ngjzm
title: CCDC 1533321: Experimental Crystal Structure Determination

description: Related Article: Li Liu,  Shu-Hua Bai,  Yang Li,  Li-Xun Wang,  Yang Hu,  Hui-Ling Sung,  and Jian Li|2017|J.Org.Chem.|82|11084|doi:10.1021/acs.joc.7b02035
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/ccdc.csd.cc1ngk0p
title: CCDC 1533322: Experimental Crystal Structure Determination

description: Related Article: Li Liu,  Shu-Hua Bai,  Yang Li,  Li-Xun Wang,  Yang Hu,  Hui-Ling Sung,  and Jian Li|2017|J.Org.Chem.|82|11084|doi:10.1021/acs.joc.7b02035
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.