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Information card for entry 7102231
Preview
| Coordinates | 7102231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C106 H154 Cu4 F12 N18 O26 S4 |
|---|---|
| Calculated formula | C100 H140 Cu4 F12 N16 O24 S4 |
| SMILES | C1[N]2(C)CC[N]3(C)CC[N]4(C)Cc5ccc(C[N]6(CC[N]7(C)CC[N](Cc8ccc1cc8)(C)[Cu]67OC(=O)c1ccc6cc(C(=O)O[Cu]78[N]9(Cc%10ccc(C[N]%11(C)CC[N]%12(C)CC[N](C)(Cc%13ccc(C[N]8(CC[N]7(CC9)C)C)cc%13)[Cu]%11%12OC(=O)c7ccc8cc(C(=O)O[Cu]234)ccc8c7)cc%10)C)ccc6c1)C)cc5.C(=O)N(C)C.C(F)(F)(F)S(=O)(=O)[O-].FC(F)(S(=O)(=O)[O-])F.O=CN(C)C.C(=O)N(C)C.C(=O)N(C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Self-assembling of nanoscopic molecular rectangles, extended helicates and porous-like materials based on macrocyclic dicopper building blocks under fine supramolecular control. |
| Authors of publication | Gómez, Laura; Company, Anna; Fontrodona, Xavier; Ribas, Xavi; Costas, Miquel |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2007 |
| Journal issue | 42 |
| Pages of publication | 4410 - 4412 |
| a | 47.459 ± 0.006 Å |
| b | 10.841 ± 0.0013 Å |
| c | 25.399 ± 0.003 Å |
| α | 90° |
| β | 108.066 ± 0.002° |
| γ | 90° |
| Cell volume | 12424 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.141 |
| Residual factor for significantly intense reflections | 0.0748 |
| Weighted residual factors for significantly intense reflections | 0.1865 |
| Weighted residual factors for all reflections included in the refinement | 0.2078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180124 (current) | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/22. |
7102231.cif |
| 106525 | 2014-03-15 | cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ | xargs -i sh -c ' CODID=$(echo {} | awk "{print \$1}"); DOI=$(echo {} | awk "{print \$2}"); CODFILE=$(echo $CODID | codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ | awk '{print $2}' \ | xargs cifparse -q 2> /dev/null \ | awk -F"'" '{print $2}' \ | xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually. |
7102231.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7102231.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7102231.cif |
| 403 | 2008-06-25 | Comitting the Chem-Comm-2007/ CIF files with extracted structural data. |
7102231.cif |
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