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Information card for entry 8000108
Preview
| Coordinates | 8000108.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H72 Cl3 Mn8 N12 O5.5 S12 |
|---|---|
| Calculated formula | C25 H72 Cl2 Mn8 N12 O5.5 S12 |
| SMILES | [Mn]123[S]4[Mn]567([S]([Mn]89[S]%10[Mn]%11%12%13([S]([Mn]%14([S]%15[Mn]%16%17([S]2CC[NH2]%16)([S]8CC[NH2]%17)[NH2]CC%15)[S]2[Mn]8%15([S]1CC[NH2]8)([S]([Mn]([S]5CC[NH2]7)([S]%11CC[NH2]%13)[O]39%14)CC[NH2]%15)[NH2]CC2)CC[NH2]%12)[NH2]CC%10)CC[NH2]6)[NH2]CC4.[Cl-].[Cl-].OC.O.O.O.O |
| Title of publication | A Novel Octanuclear Manganese Cluster with [MnII4(μ4-O)] Core |
| Authors of publication | Shiga, Takuya; Han, Lingqin; Nihei, Masayuki; Hoshino, Norihisa; Ito, Tasuku; Oshio, Hiroki |
| Journal of publication | Chemistry Letters |
| Year of publication | 2006 |
| Journal volume | 35 |
| Journal issue | 4 |
| Pages of publication | 440 |
| a | 28.8096 ± 0.0017 Å |
| b | 21.0232 ± 0.0012 Å |
| c | 24.2712 ± 0.0014 Å |
| α | 90° |
| β | 117.194 ± 0.001° |
| γ | 90° |
| Cell volume | 13075.4 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0525 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| 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 |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8000108.cif |
| 183086 | 2016-05-23 | cif/8 Fixing Z value and formulae for a couple of files |
8000108.cif |
| 176466 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8000108.cif |
| 94260 | 2014-01-22 | cif/ Adding structures of 8000108 via cif-deposit CGI script. |
8000108.cif |
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Users of the data should acknowledge the original authors of the
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