Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514546
Preview
| Coordinates | 1514546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C65.42 H49.25 F4.75 Mn4 N6 O15.58 S1.58 |
|---|---|
| Calculated formula | C65.418 H49.254 F4.746 Mn4 N6 O15.582 S1.582 |
| SMILES | [Mn]12345[O]6[Mn]789%10[O]%11[Mn]%12%13%14([O]1C(c1[n]%13cccc1)(c1[n]5cccc1)c1ccccc1c1cc(c5c(C6(c6[n]4cccc6)c4[n]9cccc4)cccc5)cc(c4c(C%11(c5[n]%10cccc5)c5[n]%12cccc5)cccc4)c1)[O]27[Mn]([O]=C(O3)C)([O]=C(O8)C)(OS(=O)(=O)C(F)(F)F)[O]=C(O%14)C.S(=O)(=O)(C(F)(F)F)[O-] |
| Title of publication | Role of Oxido Incorporation and Ligand Lability in Expanding Redox Accessibility of Structurally Related Mn4 Clusters. |
| Authors of publication | Kanady, Jacob S.; Tran, Rosalie; Stull, Jamie A.; Lu, Luo; Stich, Troy A.; Day, Michael W.; Yano, Junko; Britt, R. David; Agapie, Theodor |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 10 |
| Pages of publication | 3986 - 3996 |
| a | 12.305 ± 0.0006 Å |
| b | 15.5248 ± 0.0007 Å |
| c | 37.6815 ± 0.0018 Å |
| α | 90° |
| β | 98.567 ± 0.003° |
| γ | 90° |
| Cell volume | 7118.1 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0949 |
| Residual factor for significantly intense reflections | 0.0848 |
| Weighted residual factors for significantly intense reflections | 0.2042 |
| Weighted residual factors for all reflections included in the refinement | 0.2089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514546.cif |
| 110179 | 2014-04-18 | cif/ Adding structures of 1514545, 1514546, 1514547, 1514548 via cif-deposit CGI script. |
1514546.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.