Regular readers will know of our Crystaleye repository where Nick Day’s robots have – quite legally – extracted ca 100,000 crystal structures from the Open AND closed literature. However it is not yet comprehensive as some publishers do not expose their data Openly but have a deposition arrangement with the Cambridge Crystallographic Data Centre (CCDC) [No formal relationship to us, although 100 metres away and built by the same architect]. So we are now looking to extract these structures into Crystaleye.
As I blogged recently (THANK YOU ELSEVIER!) Elsevier have no objection to the extraction of crystallographic data from their journals. The first journal I’m starting with is Tetrahedron [1]. Here I take you through the process from first the author’s point of view and then the reader’s/user’s. From the Guide for authors (and omitting large amounts of unexceptionable material) we have:
X-ray crystallographic data: Prior to submission of the manuscript, the author should deposit crystallographic data for organic and metalorganic structures with the Cambridge Crystallographic Data Centre. The data, without structure factors, should be sent by e-mail to deposit@ccdc.cam.ac.uk, as an ASCII file, preferably in CIF format. Hard copy data should be sent to CCDC, 12 Union Road, Cambridge CB2 1EZ. A checklist of data items for deposition can be obtained from the CCDC Home Page on the World Wide Web (
http://www.ccdc.cam.ac.uk) or by e-mail to: fileserv@ccdc.cam.ac.uk, with the one-line message, send me checklist. The data will be acknowledged, within three working days, with one CCDC deposition number per structure deposited. These numbers should be included with the following standard text in the manuscript: Crystallographic data (excluding structure factors) for the structures in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication nos. CCDC. Copies of the data can be obtained, free of charge, on application to CCDC, 12 Union Road, Cambridge CB2 1EZ, UK, (fax: +44-(0)1223-336033 or e-mail: deposit@ccdc.cam.ac.Uk). Deposited data may be accessed by the journal and checked as part of the refereeing process. If data are revised prior to publication, a replacement file should be sent to CCDC.
PMR: Relatively simple – if I want the crystallographic data from a structure it can be retrieved from CCDC. Let’s see it from the reader’s point of view. Although Tetrahedron is closed, there is a Free-to-view issue which includes:
Calix[4]azacrowns: self-assembly and effect of chain length and O-alkylation on their metal ion-binding properties
Pages 62-70
Issam Oueslati, Pierre Thuéry, Oleksandr Shkurenko, Kinga Suwinska, Jack M. Harrowfield, Rym Abidi and Jacques Vicens
SummaryPlus | Full Text + Links | PDF (1255 K)
PMR: Now all of you should be able to click along with me since the Full Text is Free-to-read… and we find towards the end…
5.3. X-ray crystal data for 1 and 4
Crystal data and refinement details for 1·CH3CN·CH3OH. C53H71N3O7, M=862.13, monoclinic, space group C2/c, a=35.499(1), b=11.8598(2), c=25.6668(8) Å, β=15.288(1), V=9770.5(4) Å3, Z=8, Dc=1.172 g cm−3, μ=0.077 mm−1, F(000)=3728. Refinement of 601 parameters on 6923 independent reflections out of 42440 measured reflections (Rint=0.037) led to R=0.081, wR=0.192, and S=1.13. Crystal data and refinement details for 4·CH3CN·CHCl3. C54H70Cl3N3O6, M=963.48, orthorhombic, space group Pna21, a=12.6378(2), b=33.1849(13), c=12.6464(5) Å, V=5303.7(3) Å3, Z=4, Dc=1.207 g cm−3, μ=0.223 mm−1, F(000)=2056. Refinement of 608 parameters on 7285 independent reflections out of 25830 measured reflections (Rint=0.054) led to R=0.056, wR=0.157, and S=1.07. Crystallographic data for the structures of 1 and 4 have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication nos. CCDC 621387 and CCDC 621388. Copies of data can be obtained, free of charge, on application to CCDC, 12 Union Road, Cambridge CB2 1EZ, UK.
PMR: ( 1 and 4 signify compounds 1 and 4 in the main text most authors and publishers use a unique numbering scheme within the paper.) So I can apply to CCDC for the structures which should be free. Will they be Open? Here’s what we have to do: On the Request Structure page:
Since 1994, under official deposition arrangements with a number of journals, the Cambridge Crystallographic Data Centre (CCDC) has provided copies of the supplementary data of individual published structures for bona fide research purposes. Data from before 1994 are currently only available from the distributed Cambridge Structural Database (CSD).
Supplementary data arriving at the CCDC electronically in CIF format whether as part of journal deposition arrangements or directly from individuals are held on trust in the CCDC Supplementary Data Archive on behalf of those journals and individuals. After publication, these data are converted into CSD entries by the addition of bibliographic and chemical text, chemical structural data, and the results of crystal structure validation.
In January 2002 CCDC provided a web form for data retrieval, which requires you to enter brief literature citation details and the CCDC Deposition Number (CCDCnnnnnn) which should appear in the paper.
This free service permits rapid access to supplementary CIF data for bona fide research purposes. The complete Cambridge Structural Database containing fully validated information may also be available within your institution or department.
PMR: and now the conditions…
Conditions of Use of CIFs provided from the CCDC CIF archive Individual CIF data sets are provided freely by the CCDC on the understanding that they are used for bona fide research purposes only. They may contain copyright material of the CCDC or of third parties, and may not be copied or further disseminated in any form, whether machine-readable or not, except for the purpose of generating routine backup copies on your local computer system.
If you agree to the foregoing terms and conditions then please click on the “Accept” button below. If you do not accept the foregoing terms and conditions you should not click on the “Accept” button but should click on the “Do NOT accept” button below or the “back” button on your browser.
PMR: This doesn’t look crystal clear. “They may contain copyright material of the CCDC or of third parties”. A very fuzzy statement. They may only be used for “bona fide research purposes”. This is an unclear phrase. “may not be copied or further disseminated in any form, whether machine-readable or not”. This is fairly clear. The user has very few rights if any. Anyway I “agree” the conditions for once and find the form:
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(e.g. one: 217777
more than one: 217777 218383
range: 218383-218386
other: 1220/32 or wn6031) |
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AAPS PharmSciTech Acc.Chem.Res. ACGC Chem.Res.Comm. ACGC Chem.Res.Commun. ACH-Models Chem. ACS Sym.Ser. ACS,Abstr.Papers(Summer) Acta Biochim.Pol. Acta Chem.Scand. Acta Chim.Slov. Acta Crystallogr. Acta Crystallogr.,Sect.A:Found Crystallogr. Acta Crystallogr.,Sect.B:Struct.Crystallogr.Cryst.Chem. Acta Crystallogr.,Sect.B:Struct.Sci. Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. Acta Crystallogr.,Sect.D:Biol.Crystallogr. Acta Crystallogr.,Sect.E:Struct.Rep.Online Acta Pharm.Hung. Acta Phys.Pol.,A Acta Phys.Sin. Acta Pol.Pharm. Acta Polym. Acta Univ.Palacki.Olomuc. Adv.Funct.Mater. Adv.Mat.Optics Elect. Adv.Mater. Adv.Sci.Technol.2003 Adv.Synth.Catal. Advances in Molecular Structure Research Amino Acids An.Asoc.Quim.Argent. An.Assoc.Bras.Quim. An.Quim. Anal.Chem. Anal.Chim.Acta Anal.Sci. Anal.Sci.:X-Ray Struct.Anal.Online Angew.Chem.,Int.Ed. Anhui Gongye Daxue Xuebao Anhui Shifan Dax.Xue.,Zir.Kex. Ann.Chim.(Paris) Ann.Phys.(Leipzig) Anti-Cancer Drug Des. Antimicrob.Agents Chemother. Antiviral Chem.Chemother. Appl.Catal.,A Appl.Magn.Reson. Appl.Organomet.Chem. Appl.Phys.Lett. Appl.Radiat.Isot. Arch.Biochem.Biophys. Arch.Pharm. ARKIVOC Asian J.Chem. Atti Accad.Sci.Torino Aust.J.Chem. Beijing Dax.Xue.,Zir.Kex. Beijing Huagong Dax.Xue.Zir.Kex. Beijing Ligong Daxue Xuebao Beijing Shifan Daxue Xuebao,Ziran Kexueban Beilstein J.Org.Chem. Ber.Bunsenges.Phys.Chem. Biochem.Biophys.Res.Comm. Biochemical Systematics and Ecology Biochemistry Biochim.Biophys.Acta Bioconjugate Chem. Bioelectrochemistry Bioinorg.Chem.Appl. Biomacromolecules BioMetals Bioorg.Chem. Bioorg.Khim. Bioorg.Med.Chem. Bioorg.Med.Chem.Lett. Biopolymers Biosci.Biotechnol.Biochem. Biosens.Bioelectron. Bol.Soc.Chil.Quim. Bol.Soc.Quim.Peru Braz.J.Med.Biol.Res. Braz.J.Phys. Bull.Acad.Pol.Sci.,Ser.Sci.Chim. Bull.Chem.Soc.Ethiop. Bull.Chem.Soc.Jpn. Bull.Korean Chem.Soc. Bull.Materials Science Bull.Pol.Acad.Sci.,Chem. Bull.Res.Lab.Nucl.Reactor Bull.Soc.Chim.Belg. Bull.Soc.Chim.Fr. C.R.Acad.Sci. C.R.Acad.Sci.,Ser.IIc:Chim. C.R.Chim. Can.J.Chem. Canadian J.Analytical Sci.Spectroscopy Cancer Biotherapy and Radiopharmaceuticals Carbohydr.Lett. Carbohydr.Res. Carbohydrate Polymers Carcinogenesis Catal.Lett Catal.Today Central Eur.J.Chem. Challenges Coord.Chem.New Century Chem.-Eur.J. Chem.Asian J. Chem.Ber. Chem.Biodiversity Chem.Biol. Chem.Biol.Drug.Des. Chem.Cent.J. Chem.Commun. Chem.Eng.Sci. Chem.Ind.(London) Chem.J.Internet Chem.Lett. Chem.Mater. Chem.Papers Chem.Pharm.Bull. Chem.Phys. Chem.Phys.Lett. Chem.Phys.Lipids Chem.Rec. Chem.Res.Chin.Univ. Chem.Res.Toxicol. Chem.Soc.Rev. Chem.Vap.Deposition Chem.Zvesti ChemBioChem Chemical Reviews ChemMedChem Chemosphere ChemPhysChem Chimia Chin.Chem.Lett. Chin.J.Chem. Chin.J.Chem.Phys. Chin.J.Polym.Sci. Chin.Sci.Bull. Chirality Ciencia UANL Collect.Czech.Chem.Commun. Colloid Polym.Sci. Color.Technol. Comput.Biol.Chem. Conference Contemporary Boron Chem.,Proc.10th Int.Conf. Coord.Chem.Rev. Croat.Chem.Acta Cryst.Growth Des. Cryst.Res.Technol. Cryst.Rev. Crystal Engineering CrystEngComm Cuihua Xuebao Curr.Appl.Phys. Curr.Drug Metab. Curr.Sci. Dalton Trans. Des.Monomers Polym. Doga:Turk.J.Chem. Dok.Chem. Dokl.Akad.Nauk Belarusi Dokl.Ak
ad.Nauk SSSR Dongbei Shi-Daxuebao Ziran Kexueban Dop.Ak.Nauk Ukr.SSR Ser.B-Geol.Khim.Biol.Nauki Dop.Akad.Nauk.Ukr.SSR,Ser.A-Fiz.-Mat.Tek.Nauki Drug Des.Discovery Dyes Pigm. e-Repository Electroanalysis Electrochimica Acta Electron.J.Environ.Agric.Food Chem.(EJEAFChe) Electronic Conf.Heterocyclic Chemistry Elektrokhim. Enantiomer Eur.Cryst.Meeting Eur.J.Biochem. Eur.J.Inorg.Chem. Eur.J.Med.Chem. Eur.J.Org.Chem. Eur.J.Pharm.Sci. Eur.J.Pharmacol. Eur.J.Solid State Inorg.Chem. Eur.Phys.J.B Eur.Polym.J. Faguang.Xuebao Faraday Discuss. Farmatsev.Zh. FEBS J. FEBS Lett. Fenxi Ceshi Xuebao Fenzi Kexue Xuebao Ferroelectrics First Electr.Conf.Trends in Org.Chem. Fitoterapia Forschungszent Rossendorf(Ber) Fresen.Z.Anal.Chem. Front.Biosci. Fud.Xue.Ziran Kex. Fullerenes,Nanotubes,Carbon Nanostruct. Functional Materials Fund.Applications Anion Sep. Gaodeng Xuexiao Huaxue Xuebao Gazz.Chim.Ital. Glas.Hem.Tech.Maked. Glycobiology Green Chemistry Guangpu Shiyanshi Guangpux.Yu Guang.Fenxi Guangxi Shifan Daxue Xuebao Ziran Kexueban Guilin Gongxueyuan Xuebao Hanneng Cailiao Hecheng Huaxue Heilongjiang Daxue Ziran Kexue Xuebao Helv.Chim.Acta Heteroat.Chem. Heterocycles Heterocyclic Communications Huaihai Gongxueyuan Xuebao Huaxue Shiji Huaxue Tongbao Huaxue Xuebao Huaxue Yanjiu Huaxue Yanjiu Yu Yingyong Hunan Shifan Daxue,Ziran Kexue Xuebao Huozhayao Xuebao Hyperfine Interactions Il Farmaco Ind.Eng.Chem.Res. Ind.J.Heterocycl.Chem. Indian J.Chem. Indian J.Chem.,Sect.A:Inorg.,Bio-inorg.,Phys.,Theor.Anal.Chem. Indian J.Chem.,Sect.B:Org.Chem.Incl.Med.Chem. Indian J.Phys. Indian J.Phys.,A Indian J.Pure Appl.Phys. Inorg.Chem. Inorg.Chem.Commun. Inorg.Chim.Acta Int.J.Biol.Macromol. Int.J.Inorg.Mat. Int.J.Mass Spectrom.Ion.Process. Int.J.Mol.Sci. Int.J.Pept.Protein Res. Int.J.Pharmaceutics Int.J.Quantum Chem. Int.J.Soc.Mater.Eng.Resour. International J.Radiation Biology Internet Electronic J.Mol.Design Internet J.Chem. Iran J.Chem.Chem.Eng. Iranian Journal of Science & Technology Isr.J.Chem. Izv.Akad.Nauk Kaz.SSR,Ser.Khim. Izv.Akad.Nauk SSSR,Ser.Fiz. Izv.Akad.Nauk SSSR,Ser.Khim. Izv.Akad.Nauk.Gruz.SSR,Ser.Khim. Izv.Minist.Nauki-Akad.Nauk Resp.Kaz,Ser.Khim. Izv.Timiriazevsk.S-KH.Akad. J. Electron Spectrosc. Relat. Phenom. J.Agric.Food Chem. J.Alloys Compd. J.Am.Chem.Soc. J.Am.Oil Chem.Soc J.Am.Soc.Mass.Spectrom. J.Antibiot. J.Appl.Crystallogr. J.Appl.Phys. J.Appl.Polym.Sci. J.Argent.Chem.Soc. J.Asian Nat.Prod.Res. J.Bangladesh Acad.Sci. J.Bangladesh Chem.Soc. J.Beijing Inst.Technol. J.Biochem.(Tokyo) J.Biol.Chem. J.Biol.Inorg.Chem.(JBIC) J.Biomol.Struct.Dyn. J.Braz.Chem.Soc. J.Carbohydr.Chem. J.Catalysis J.Chem.Cryst. J.Chem.Ecol. J.Chem.Educ. J.Chem.Inf.Model. J.Chem.Phys. J.Chem.Res. J.Chem.Sci.(Bangalore,India) J.Chem.Soc.,Dalton Trans. J.Chem.Soc.,Faraday Trans. J.Chem.Soc.,Perkin Trans.1 J.Chem.Soc.,Perkin Trans.2 J.Chem.Soc.A J.Chem.Soc.B J.Chem.Soc.D J.Chem.Soc.Pak. J.Chem.Theory Comput. J.Chil.Chem.Soc. J.Chim.Phys. J.Chin.Chem.Soc.(Taipei) J.Chinese Pharmaceutical Sciences J.Cluster Sci. J.Colloid Interface Sci. J.Combinatorial Chemistry J.Comput.-Aided Mol.Des. J.Coord.Chem. J.Cryst.Growth J.Crystallogr.Spectrosc.Res. J.Electroanal.Chem. J.Electrochem. Soc. J.Energ.Mater. J.Enzyme Inhib. J.Enzyme Inhib.Med.Chem. J.Essent.Oil Res. J.Ethnopharmacol. J.Fac.Sci.Technol.,Kinki Univ. J.Fluorescence J.Fluorine Chem. J.Hazard.Mater. J.Heterocycl.Chem. J.Imaging Sci.Technol. J.Inclusion Phenom.Macrocyclic Chem. J.Inclusion Phenom.Mol.Recog.Chem. J.Indian Chem.Soc. J.Inf.Recording J.Inorg.Biochem. J.Inorg.Organomet.Polym. J.Inorg.Organomet.Polym.Mater. J.Iran.Chem.Soc. J.Korean Chem.Soc. J.Korean Phys.Soc. J.Labelled Comp.Radiopharm. J.Lipid Res. J.Low Temp.Phys. J.Lumin. J.Macromol.Sci.,Phys. J.Macromol.Sci.,Pure Appl.Chem. J.Magn.Magn.Mater. J.Magn.Reson. J.Mater.Chem. J.Mater.Res. J.Mater.Sci. J.Med.Chem. J.Mex.Chem.Soc. J.Mol.Biol. J.Mol.Catal. J.Mol.Catal.A:Chem. J.Mol.Catal.B:Enzym. J.Mol.Liq. J.Mol.Model. J.Mol.Struct. J.Mol.Struct.:THEOCHEM J.Nat.Med. J.Nat.Prod. J.Nature J.Nucl.Med. J.Nucl.Radiochem.Sci. J.Nucl.Sci.Technol. J.Oleo Sci. J.Org.Chem. J.Organomet.Chem. J.Pept.Res. J.Pept.Sci. J.Pharm.Biomed.Anal. J.Pharm.Sci. J.Pharm.Soc.Korea J.Pharmacol.Sci. J.Photochem.Photobiol.,B J.Photochem.Photobiol.A:Chem. J.Phys.:Condens.Matter J.Phys.Chem. J.Phys.Chem.A J.Phys.Chem.B J.Phys.Chem.C J.Phys.Chem.Solids J.Phys.IV J.Phys.Org.Chem. J.Phys.Soc.Jpn. J.Polym.Sci. J.Polym.Sci.,Part A:Gen.Pap. J.Polym.Sci.,Part A:Polym.Chem. J.Polym.Sci.,Part B: Polym.Phys. J.Polym.Sci.,Polym.Lett.Ed. J.Porphyrins Phthalocyanines J.Prakt.Chem.-Chem.-Zeitung J.Rare Earths J.Sci.Technol.Tropics J.Sep.Sci. J.Serb.Chem.Soc. J.Soc.Alger.Chim. J.Soc.Chim.Tunis J.Soc.Chim.Tunisie J.Soc.Inorg.Mater.,Japan J.Sol-Gel Science and Technology J.Solid State Chem. J.Solid State Electrochem. J.Steroid Biochem. J.Steroid Biochem.Mol.Biol. J.Struct.Chem. J.Sulfur Chem. J.Supramol.Chem. J.Synchrotron Radiation J.Thermal Analysis and Calorimetry J.Undergrad.Chem.Res. Jiangxi Nongye Dax.Xuebao Jiegou Huaxue Jilin Dax.Xuebao,Lixueban Jilin Daxue Ziran Kex.Xue. Jilin Huag.Xuey.Xuebao Jingxi Huagong Jpn.J.Appl.Phys. Khim.Farm.Zh. Khim.Get.Soedin.,SSSR Khim.Interesakh Ustoich.Razvit. Khim.Komp.Model.Butlerov.Soobshchen. Khim.Prir.Soedin Koord.Khim. Korean J.Crystallogr. Kristallografiya Langmuir Lanzhou Dax.Xuebao,Zir.Kex. Laser Chem. Laser Phys.Lett. Latv.Khim.Z. Lett.Org.Chem. Lett.Pept.Sci. Liaoning Shifan Dax.Xue.Zir.Kex. Liebigs Ann. Liquid Crystals Macromol.Chem.Phys. Macromol.Rapid Commun. Macromol.Symp. Macromolecules Magn.Reson.Chem. Magnetic Resonance Imaging Magy.Chem.Foly. Main Group Chem. Main Group Met.Chem. Makromol.Chem. Malays.J.Sci. Malaysian J.Chem. Mat.Res.Soc.Symp.Proc. Mater.Chem.Phys. Mater.Lett. Mater.Res.Bull. Mater.Sci. Mater.Sci.Eng.,B Mater.Sci.Eng.,C Mater.Sci.Forum Materials and Design Med.Chem.Res. Mendeleev Commun. Met.-Based Drugs Metalloorg.Khim. Methods in Enzymology Microporous and Mesoporous Materials Mikrochim.Acta Mol.Cell.Biochem. Mol.Cryst.Liq.Cryst. Mol.Cryst.Liq.Cryst.Sci.Technol.,Sect.A Mol.Diversity Mol.Pharmaceutics Mol.Pharmacol. Mol.Phys. Mol.Phys.Rep. Molecules Molecules Online Monatsh.Chem. Monogr.Ser.Int.Conf.Coord.Chem. Nadcisnienie Tetnicze Nanjing Ligong Daxue Xuebao Nankai Daxue Xuebao,Ziran Kexueban Nano Lett. Nanotechnology NASA Technical Reports Nat.Mater Nat.Prod.Commun. Nat.Prod.Lett. Nat.Prod.Res. Natural Medicines Nature (London) Naturwissenschaften Neftekhimiya New J.Chem. Nippon Gazo Gakkaishi Nippon Kagaku Kaishi Nitric Oxide Nonlinear Optics Nord.Pulp Pap.Res.J. Nucl.Med.Biol. Nucleic Acids Res. Nucleos.Nucleot. Nucleosides,Nucleotides Nucleic Acids Opt.Mater. Optika Spektrosk. Org.Biomol.Chem. Org.Prep.Proced.Int. Org.Process Res.Dev. Organic Letters Organometallics Organosilicon Chem.:From Mol.to Mater. Orient.J.Chem. Pept.Res. Peptide Science Pflanzenschutz-Nachr.Bayer (Engl.Ed.) Pharm.Acta Helv. Pharm.Ind. Pharm.Pharmacol.Lett. Pharmaceutical Res. Pharmazie Phase Transitions Philos.Trans.R.Soc.London,Ser.A Phosphorus and Sulfur Phosphorus, Sulfur and Silica Phosphorus,Sulfur,Silicon,Relat.Elem. Photochem.Photobiol. Photochem.Photobiol.Sci. Phys.Chem.Chem.Phys.(PCCP) Phys.Chem.News Phys.Rev.B Phys.Rev.B,Condens.Mat. Phys.Rev.Lett. Phys.Status Solidi Physica B: Condensed Matter(Amsterdam) Physica E Phytochem.Anal. Phytochemistry Plant Growth Regulation Planta Med. Pol.J.Chem. Polycyclic Aromat.Compd. Polyhedron Polym.Adv.Technol. Polym.Mater.Sci.Eng. Polymer Polymer Prep. Private Communication Proc.2nd Struct.Chem.Indaba,Intermol.Interact. Proc.Electrochem.Soc. Proc.Ind.Acad.Sci.,A Proc.Indian Acad.Sci.,Chem.Sci. Proc.Nat.Acad.Sci.USA Proc.R.Soc.London,Ser.A Progr.Colloid Polym.Sci. Propellants Explos. Propellants,Explos.,Pyrotech. Protein Pept.Lett. Prot
eins. Struct.,Funct.,Genet. Pure Appl.Chem. Qingdao Daxue Xuebao,Gongcheng Jishuban Qingdao Keji Daxue Xuebao Ziran Kexueban QSAR Comb.Sci. Radiat.Phys.Chem. Radiochim. Acta Radiokhimiya Rare Met. (Beijing China) React.Funct.Polym. Recent Res.Devel.Inorganic Chem. Rengong Jingti Xuebao Rengong Jingti Xuebao Report Kawamura Institute of Chem.Res. Res.Chem.Intermed. Rev.Chim.(Bucharest Rom.) Rev.Cubana Quim. Rev.Inorg.Chem. Rev.Latinoam Quim. Rev.Roum.Chim. Rev.Sci.Instrum. Rev.Soc.Quim.Mexico Rev.Soc.Quim.Peru Rhodium Express Romanian Int.Conf.Chem.Chem.Eng Ross.Khim.Zhurnal Rossiyskie Nanotekhnologii S.Afr.J.Chem. S.Afr.J.Sci. S.T.P.Pharma Sci. Sci.China,Ser.B:Chem. Sci.Pharm. Sci.Rep.Res.Inst.Tohoku Univ.Series A Sci.Rep.Tohoku Univ.First Series (Chem.) Sci.Technol.Adv.Mater. Science Sens.Actuators,B Sep.Purif.Technol. Shaanxi Shifan Daxue Xuebao (Ziran Kexueban) Shandong Dax.Xuebao,Zir.Kex. Shanxi Daxue Xuebao,Ziran Kex. Shiz.Kag.Kenk.Kenkyo Hokoku,Okayama Rika Daig. Sichuan Dax.Xuebao,Zir.Kex. Silicon Chem. Small Solid State Commun. Solid State Ionics Solid State Nucl.Magn.Reson. Solid State Phenom. Solid State Sciences Spectrochim.Acta Spectrochim.Acta,Part A Spectrosc.Lett. Spectroscopy Steroids Struct.Chem. Structure (Cambridge,MA,U.S.) Stud.Surf.Sci.Catal. Sulfur Lett. Supramol.Chem. Suranaree J.Sci.Technol. Synlett Synth.Commun. Synth.Met. Synth.React.Inorg.,Met.-Org.,Nano-Met.Chem. Synth.React.Inorg.Met.-Org.Chem. Synthesis Talanta Teor.Eksp.Khim. Tetrahedron Tetrahedron Lett. Tetrahedron:Asymm. The Analyst Thermochim.Acta Thesis Thin Solid Films Tianjin Shif.Dax.Xue.Zir.Kex. Tianran Chanwu Yanjiu Yu Kaifa To Be Published Topics in Catalysis Trans.Am.Crystallogr.Assoc. Trans.Nonferrous Met.Soc.China Transition Met.Chem. Trends in Organomet.Chem.Res. Trends Optics.Photon. Turk.J.Chem. U.S.Patents Ukr.Fiz.Zh. Ukr.Khim.Zh. Ultrason.Sonochem. Urol.Res. Vestn.Mosk.Univ.,Ser.Khim. Vestn.S.-Peterb.Univ.,Ser.4:Fiz.,Khim. Vestnik Rossiy.Gosudarst.Meditsin.Univ. Vibrational Spectroscopy Visn.Pharm. Vopr.Khim.Khim.Tekh. Vysokomol.Soyed.,A Warasan Wichai Mahawitt.Thaksin Wuhan Dax.Xuebao,Zir.Kex. Wuhan Univ.J.Nat.Sci. Wuji Huaxue Xuebao Wuli Huaxue Xuebao Xiangtan Dax.Zir.Kex.Xueb. Xiangtan Shifan Xueyuan Xuebao (Ziran Kexue Ban) Xibei Daxue Xuebao,Ziran Kexueban Xinyang Shifan Xuey.Xueb.Zir.Kex. Xuzhou Shifan Daxue Xuebao,Ziran Kexueban Yingyong Huaxue Youji Huaxue Z.Anorg.Allg.Chem. Z.Kristallogr. Z.Kristallogr.,Kristallgeom.,Kristallphys.,Kristallchem. Z.Kristallogr.-New Cryst.Struct. Z.Lebensm.-Unters.Forsch.A Z.Naturforsch.,A:Phys.Sci. Z.Naturforsch.,B:Chem.Sci. Z.Naturforsch.,C:J.Biosci. Z.Phys.Chem.(Munich) Zh.Eksp.Teor.Fiz. Zh.Fiz.Khim. Zh.Neorg.Khim. Zh.Obshch.Khim. Zh.Org.Farm.Khim. Zh.Org.Khim. Zh.Prikl.Khim. Zh.Prikl.Spektrosk. Zh.Strukt.Khim. Zh.Vses.Khim.O-Va.D.I.Mend. Zhengzhou Daxue Xuebao,Lixueban Zhongguo Kexue Jishu Daxue Xuebao Zhongguo Kexue,B Ji:Huaxue Zhongguo Xitu Xuebao |
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PMR: I have to fill in a form for each paper. This is rather tedious – the data are transmitted by email – , but let’s continue with at least one. I send it off and give it the email I want the CIF to be sent to. A minute later I get the email which looks like:
Thank you for using the Cambridge Crystallographic Data Centre
CIF Depository request form.
Your request returned 1 structure.
Tetrahedron (2007), 63, 62
Deposition Number(s) 621387
CIF file for 1 structure is attached to this message.
========================================================================
CCDC No Acell Bcell Ccell Space Gp.
621387 12.6378 33.1849 12.6464 Pna21
========================================================================
CCDC Depository
http://www.ccdc.cam.ac.uk/
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##############################
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# Cambridge Crystallographic Data Centre
# CCDC
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#
# This CIF contains data from an original supplementary publication
# deposited with the CCDC, and may include chemical, crystal,
# experimental, refinement, atomic coordinates,
# anisotropic displacement parameters and molecular geometry data,
# as required by the journal to which it was submitted.
#
# This CIF is provided on the understanding that it is used for bona
# fide research purposes only. It may contain copyright material
# of the CCDC or of third parties, and may not be copied or further
# disseminated in any form, whether machine-readable or not,
# except for the purpose of generating routine backup copies
# on your local computer system.
#
# For further information on the CCDC, data deposition and
# data retrieval see:
#
www.ccdc.cam.ac.uk
#
# Bona fide researchers may freely download Mercury and enCIFer
# from this site to visualise CIF-encoded structures and
# to carry out CIF format checking respectively.
#
#######################################################################
data_4.CH~3~CN.CHCl~3~
_database_code_depnum_ccdc_archive ‘CCDC 621387’
_audit_creation_method SHELXL
wbr /\>_count 0
-12
3(10) Uani 1 d . .
87(13) 0.7801(4) 0.0317(10) Uani 1 d . .
C30 0.023(2) 0.023(2) 0.022(2) 0.002(2) -0.002(2) 0.006(2)
0.024(2) 0.030(3) -0.002(2) -0.006(2) 0.006(2)
003cbr /\>C34 C36 C37 107.4(4) . . ?
3cbr /\>C44 C45 C46 117.5(4) . . ?
PMR: and I now have one extra file for Crystaleye. But am I allowed to post it on our server. We’ll write to the CCDC and find out. But this post is quite long enough for today…
[1] One of Robert Maxwell’s first journals. When it came out it was rather exciting. A specialist journal for carbon compounds (organic chemistry). And because carbon often has a tetrahedral environment, this was a very trendy name for the 1970’s. I published in it.
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