Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514547
Preview
| Coordinates | 1514547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H69 Mn4 N9 O14 |
|---|---|
| Calculated formula | C72 H69 Mn4 N9 O14 |
| SMILES | [Mn]12345[O]6[Mn]789%10[O]%11[Mn]%12%13%14([O]1C(c1[n]%13cccc1)(c1[n]3cccc1)c1ccccc1c1cc(c3c(C6(c6[n]2cccc6)c2[n]8cccc2)cccc3)cc(c2c(C%11(c3[n]9cccc3)c3[n]%12cccc3)cccc2)c1)[O]=C(O[Mn]([O]=C(O7)C)(OC(=O)C)([O]4%10%14)O5)C.CN(C)C=O.N(C)(C)C=O.C(=O)N(C)C |
| 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 | 12.6007 ± 0.0005 Å |
| b | 13.0991 ± 0.0005 Å |
| c | 20.5699 ± 0.0008 Å |
| α | 99.263 ± 0.002° |
| β | 95.161 ± 0.002° |
| γ | 94.247 ± 0.002° |
| Cell volume | 3323.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.1066 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.0634 |
| Weighted residual factors for all reflections included in the refinement | 0.0661 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.542 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1514547.cif |
| 176729 | 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. |
1514547.cif |
| 110179 | 2014-04-18 | cif/ Adding structures of 1514545, 1514546, 1514547, 1514548 via cif-deposit CGI script. |
1514547.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.