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Information card for entry 7009993
Preview
| Coordinates | 7009993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C121 H119.5 Co8 N12.5 Na2 O26 |
|---|---|
| Calculated formula | C121 H119.5 Co8 N12.5 Na2 O26 |
| SMILES | [Co]12345[O]6[Co]78([O]=C(O[Co]96([n]6c(cccc6C)[O]9[Co]69%10%11[O]%12[Co]%13%14%15([O]=C(O[Co]%16%12([O]=C(O6)Cc6ccccc6)([O]=C(O[Co]6%12([O]=C(O6)Cc6ccccc6)(OC(=O)Cc6ccccc6)[n]6c(O%12)cccc6C)Cc6ccccc6)[O]%15c6[n]([Co]%12([O]=C(O1)Cc1ccccc1)([O]3%14c1[n]%13c(ccc1)C)([n]1c(cccc1C)[O]9%16%12)[O]4%11c1[n]%10c(ccc1)C)c(ccc6)C)Cc1ccccc1)[O]8c1[n]7c(ccc1)C)[n]1c(cccc1C)O5)Cc1ccccc1)[n]1c(cccc1C)O2.[Na+].[Na+].N1C(=O)C=CC=C1C.N#CC.N#CC.N#CC |
| Title of publication | Structural studies of heptanuclear cobalt complexes and larger oligomers based on heptanuclear fragments |
| Authors of publication | Brechin, Euan K.; Graham, Alasdair; Parkin, Andrew; Parsons, Simon; Seddon, Annela M.; Winpenny, Richard E. P. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 19 |
| Pages of publication | 3242 |
| a | 14.325 ± 0.005 Å |
| b | 17.769 ± 0.005 Å |
| c | 25.176 ± 0.01 Å |
| α | 81.11 ± 0.02° |
| β | 76.85 ± 0.02° |
| γ | 82.24 ± 0.03° |
| Cell volume | 6132 ± 4 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2016 |
| Residual factor for significantly intense reflections | 0.0919 |
| Weighted residual factors for significantly intense reflections | 0.1731 |
| Weighted residual factors for all reflections included in the refinement | 0.2173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| 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. |
7009993.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7009993.cif |
| 120435 | 2014-07-15 | cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra. |
7009993.cif |
| 120433 | 2014-07-15 | cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names. |
7009993.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7009993.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7009993.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7009993.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7009993.cif |
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