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Information card for entry 2237905
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| Coordinates | 2237905.cif |
|---|---|
| Structure factors | 2237905.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(μ~4~-azepane-1-carbodithioato)bis(μ~3~-azepane-1-carbodithioato)-μ~9~-bromido-tetra-μ~2~-bromido-octacopper(I)copper(II) |
|---|---|
| Formula | C35 H60 Br5 Cu9 N5 S10 |
| Calculated formula | C35 H60 Br5 Cu9 N5 S10 |
| SMILES | Br[Cu]1234[Br][Cu]562[Cu]278[Br][Cu]12([S]1[Cu]29[S]([Cu]%10%11[Br][Cu]%12%13%10[Cu]%10%14([Br][Cu]%10([S]9=C1N1CCCCCC1)[S]%11=C([S]%12%14)N1CCCCCC1)[S]8C(=[S]6%13)N1CCCCCC1)=C([S]32)N1CCCCCC1)[S]4=C([S]57)N1CCCCCC1 |
| Title of publication | Tris(μ~4~-azepane-1-carbodithioato)bis(μ~3~-azepane-1-carbodithioato)-μ~9~-bromido-tetra-μ~2~-bromido-octacopper(I)copper(II) |
| Authors of publication | Okubo, Takashi; Anma, Haruho; Maekawa, Masahiko; Kuroda-Sowa, Takayoshi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | m275 - m276 |
| a | 12.5728 ± 0.0006 Å |
| b | 19.5997 ± 0.0007 Å |
| c | 22.9708 ± 0.0008 Å |
| α | 90° |
| β | 107.041 ± 0.0012° |
| γ | 90° |
| Cell volume | 5412 ± 0.4 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/79. |
2237905.cif 2237905.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237905.cif 2237905.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237905.cif 2237905.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237905.cif 2237905.hkl |
| 86586 | 2013-07-11 | cif/ Adding structures of 2237905 via cif-deposit CGI script. |
2237905.cif |
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Users of the data should acknowledge the original authors of the
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