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Information card for entry 4331818
Preview
| Coordinates | 4331818.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C86 H88 Cl Mn4 N O32 P6 |
|---|---|
| Calculated formula | C86 H88 Cl Mn4 N O32 P6 |
| SMILES | [Mn]12345678[Mn]9%10%11%12%13%14([Mn]%15%16%171([Mn]29([O]4%15)([O]5%11)([O]%12%16)([O]=P(O8)(c1ccc(OC)cc1)c1ccc(OC)cc1)([O]=P(O%17)(c1ccc(OC)cc1)c1ccc(OC)cc1)[O]=P(O%14)(c1ccc(OC)cc1)c1ccc(OC)cc1)([O]3%10)([O]=P(O7)(c1ccc(OC)cc1)c1ccc(OC)cc1)[O]=P(O%13)(c1ccc(OC)cc1)c1ccc(OC)cc1)[O]=P(O6)(c1ccc(OC)cc1)c1ccc(OC)cc1.Cl(=O)(=O)(=O)[O-].C(#N)C |
| Title of publication | Tuning the Photoinduced O2-Evolving Reactivity of Mn4O47+, Mn4O46+, and Mn4O3(OH)6+Manganese−Oxo Cubane Complexes |
| Authors of publication | Wu, Jian-Zhong; De Angelis, Filippo; Carrell, Thomas G.; Yap, Glenn P. A.; Sheats, John; Car, Roberto; Dismukes, G. Charles |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 1 |
| Pages of publication | 189 - 195 |
| a | 15.457 ± 0.002 Å |
| b | 15.921 ± 0.002 Å |
| c | 20.662 ± 0.003 Å |
| α | 109.559 ± 0.002° |
| β | 105.012 ± 0.002° |
| γ | 99.131 ± 0.003° |
| Cell volume | 4456.4 ± 1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1376 |
| Weighted residual factors for all reflections included in the refinement | 0.1417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179421 (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 4/33/18. |
4331818.cif |
| 97923 | 2014-01-29 | cif/ Adding structures of 4331818 via cif-deposit CGI script. |
4331818.cif |
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Users of the data should acknowledge the original authors of the
structural data.