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Information card for entry 2237205
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| Coordinates | 2237205.cif |
|---|---|
| Structure factors | 2237205.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hexakis{μ~3~-2-[(1,3- dimethylimidazolidene)amino]benzenethiolato}dicopper(II)tetracopper(I) bis(hexafluoridophosphate) acetonitrile disolvate dichloromethane disolvate |
|---|---|
| Formula | C72 H94 Cl4 Cu6 F12 N20 P2 S6 |
| Calculated formula | C72 H94 Cl4 Cu6 F12 N20 P2 S6 |
| SMILES | C1(=[N]2c3ccccc3S34[Cu]5672S28c9c([N](=C%10N(C)CCN%10C)[Cu]%10352S23c5c([N](=C%11N(C)CCN%11C)[Cu]%118%103S38c%10c(cccc%10)[N](=C%10N(C)CCN%10C)[Cu]%102%113S23c%11c([N](=C%12N(C)CCN%12C)[Cu]%128%102S26c6c([N](=C8N(C)CCN8C)[Cu]473%122)cccc6)cccc%11)cccc5)cccc9)N(C)CCN1C.[P](F)(F)(F)(F)(F)[F-].ClCCl.C(#N)C.[P](F)(F)(F)(F)(F)[F-].ClCCl.C(#N)C |
| Title of publication | The mixed-valent copper thiolate complex hexakis{μ~3~-2-[(1,3-dimethylimidazolidene)amino]benzenethiolato}dicopper(II)tetracopper(I) bis(hexafluoridophosphate) acetonitrile disolvate dichloromethane disolvate |
| Authors of publication | Neuba, Adam; Flörke, Ulrich; Henkel, Gerald |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | m54 - m55 |
| a | 13.019 ± 0.002 Å |
| b | 13.687 ± 0.003 Å |
| c | 13.875 ± 0.003 Å |
| α | 108.371 ± 0.004° |
| β | 94.768 ± 0.004° |
| γ | 102.691 ± 0.004° |
| Cell volume | 2257.9 ± 0.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0648 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1275 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181294 (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 2/23/72. |
2237205.cif 2237205.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. |
2237205.cif 2237205.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237205.cif 2237205.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237205.cif 2237205.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237205.cif 2237205.hkl |
| 73428 | 2013-02-20 | cif/ Adding structures of 2237205 via cif-deposit CGI script. |
2237205.cif |
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Users of the data should acknowledge the original authors of the
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