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Information card for entry 4312172
Preview
| Coordinates | 4312172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H55 Cu2 N10 O17.5 |
|---|---|
| Calculated formula | C20 H40 Cu2 N10 O17.5 |
| SMILES | [Cu]123([OH2])[O]=C4NCCC[NH]5[Cu]67([OH2])[O]=C(NCCC[NH]3CC[NH]2CCC[NH]1C4=O)C(=O)[NH]6CCC[NH]7CC5.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O |
| Title of publication | Synthesis, Structure, and Complexation of a Large 28-mer Macrocycle Containing Two Binding Sites for Either Anions or Metal Ions |
| Authors of publication | Leroy Cronin; Pamela A. McGregor; Simon Parsons; Simon Teat; Robert O. Gould; Vivienne A. White; Nicholas J. Long; Neil Robertson |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 8023 - 8029 |
| a | 24.863 ± 0.006 Å |
| b | 18.046 ± 0.01 Å |
| c | 15.977 ± 0.013 Å |
| α | 90° |
| β | 96.93 ± 0.05° |
| γ | 90° |
| Cell volume | 7116 ± 7 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.2616 |
| Residual factor for significantly intense reflections | 0.1478 |
| Weighted residual factors for significantly intense reflections | 0.3645 |
| Weighted residual factors for all reflections included in the refinement | 0.4725 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4312172.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4312172.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4312172.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' ) & |
4312172.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. |
4312172.cif |
| 3677 | 2010-11-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4312172 via cif-deposit CGI script. |
4312172.cif |
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