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Information card for entry 4332682
Preview
| Coordinates | 4332682.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H72 Mn6 N6 O22 |
|---|---|
| Calculated formula | C56 H72 Mn6 N6 O22 |
| SMILES | C1(C)=[O][Mn]2345OC(C)=[O][Mn]678[O]2CC2(C[O]93[Mn]3%10%11[O]([Mn]([n]%12ccccc%12)([n]%12ccccc%12)(O1)([O]=C(C)O3)[O]5CC1(C[O]48[Mn]39([O]=C(C)O[Mn]([n]4ccccc4)([n]4ccccc4)([O]6C(=O)C)([O]=C(C)O7)[O]3C2)(OC(C)=[O]%10)[O]%11C1)C)C(=O)C)C.c1ccccn1.c1ccccn1 |
| Title of publication | A Family of [Mn6] Complexes Featuring Tripodal Ligands |
| Authors of publication | Milios, Constantinos J.; Manoli, Maria; Rajaraman, Gopalan; Mishra, Abhudaya; Budd, Laura E.; White, Fraser; Parsons, Simon; Wernsdorfer, Wolfgang; Christou, George; Brechin, Euan K. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 17 |
| Pages of publication | 6782 - 6793 |
| a | 11.341 ± 0.0002 Å |
| b | 11.877 ± 0.0002 Å |
| c | 13.742 ± 0.0002 Å |
| α | 79.732 ± 0.001° |
| β | 66.161 ± 0.001° |
| γ | 74.427 ± 0.001° |
| Cell volume | 1625.82 ± 0.05 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0437 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for all reflections | 0.0726 |
| Weighted residual factors for significantly intense reflections | 0.0705 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8517 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179429 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/26. |
4332682.cif |
| 98477 | 2014-01-30 | cif/ Adding structures of 4332682 via cif-deposit CGI script. |
4332682.cif |
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