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Information card for entry 4316909
Preview
| Coordinates | 4316909.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C116 H104 Cl8 Cu4 F12 N2 O4 P10 |
|---|---|
| Calculated formula | C116 H104 Cl8 Cu4 F12 N2 O4 P10 |
| SMILES | C1[P](c2ccccc2)(c2ccccc2)[Cu]23[O]=C(O[Cu]([P](c4ccccc4)(c4ccccc4)C[P]2(c2ccccc2)c2ccccc2)[P]1(c1ccccc1)c1ccccc1)c1c[n](ccc1)[Cu]12[O]=C(c4c[n]3ccc4)O[Cu]([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl |
| Title of publication | One-Pot Conditional Self-Assembly of Multicopper Metallacycles |
| Authors of publication | Kom-Bei Shiu; Shih-An Liu; Gene-Hsiang Lee |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 9902 - 9908 |
| a | 12.0588 ± 0.0002 Å |
| b | 25.352 ± 0.0004 Å |
| c | 19.3009 ± 0.0003 Å |
| α | 90° |
| β | 103.992 ± 0.001° |
| γ | 90° |
| Cell volume | 5725.5 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1054 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1218 |
| Weighted residual factors for all reflections included in the refinement | 0.1454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4316909.cif |
| 192782 | 2017-03-02 | cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items. |
4316909.cif |
| 179249 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/69. |
4316909.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316909.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316909.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' ) & |
4316909.cif |
| 10421 | 2011-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4316909 via cif-deposit CGI script. |
4316909.cif |
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