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Information card for entry 7104825
Preview
| Coordinates | 7104825.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38.25 H33 N8 O0.25 Pd2 |
|---|---|
| Calculated formula | C38.25 H32 N8 O0.25 Pd2 |
| Title of publication | Macrocyclic diiminodipyrromethane complexes: structural analogues of Pac-Man porphyrins |
| Authors of publication | Givaja, Gonzalo; Blake, Alexander J.; Wilson, Claire; Schröder, Martin; Love, Jason B. |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 19 |
| Pages of publication | 2508 - 2509 |
| a | 9.4559 ± 0.0008 Å |
| b | 13.2076 ± 0.0011 Å |
| c | 14.3084 ± 0.0012 Å |
| α | 74.331 ± 0.002° |
| β | 86.576 ± 0.002° |
| γ | 81.503 ± 0.002° |
| Cell volume | 1701.3 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0637 |
| Weighted residual factors for all reflections included in the refinement | 0.0704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.86 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7104825.cif |
| 209790 | 2018-08-16 | cif/7/ Updating bibliography in entries 7104824-7104826, 7113826-7113828. Marking entries 7113826-7113828 as duplicates of entries 7104824-7104826. |
7104825.cif |
| 180152 | 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 7/10/48. |
7104825.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. |
7104825.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7104825.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. |
7104825.cif |
| 841 | 2009-11-13 | cif/7/ Adding files for the Chem-Comm-2003_18-22/ deposition. |
7104825.cif |
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