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Information card for entry 4339627
Preview
| Coordinates | 4339627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C91 H73 Mn9 N3 O37 |
|---|---|
| Calculated formula | C91 H73 Mn9 N3 O37 |
| SMILES | O=N(=O)C12C[O]3[Mn]4567[O]([Mn]89%10%11[O]([Mn]%12%133([O]3[Mn]%14%15%16([O]%11[Mn]%11([O]9[Mn]9([O]7[Mn]7%17([O]6[Mn]6([O]%13[Mn]3([O]=C(O6)c3ccccc3)(OC(=[O]%12)c3ccccc3)([O]=C(O%15)c3ccccc3)O)([O]=C(O%17)c3ccccc3)(OC(=[O]7)c3ccccc3)[n]3ccccc3)([O]=C(O4)c3ccccc3)OC(=[O]9)c3ccccc3)([O]=C(O%11)c3ccccc3)([n]3ccccc3)[OH2])([O]=C(O%16)c3ccccc3)(OC(=[O]%10)c3ccccc3)[O]=C(O%14)c3ccccc3)O)[O]58)C2)C1 |
| Title of publication | Self-assembly of a Mn9 nanoscopic mixed-valent cluster: synthesis, crystal structure, and magnetic behavior. |
| Authors of publication | Mondal, Kartik Chandra; Song, You; Mukherjee, Partha Sarathi |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 23 |
| Pages of publication | 9736 - 9742 |
| a | 16.214 ± 0.006 Å |
| b | 25.874 ± 0.01 Å |
| c | 26.497 ± 0.01 Å |
| α | 90° |
| β | 94.214 ± 0.007° |
| γ | 90° |
| Cell volume | 11086 ± 7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2406 |
| Residual factor for significantly intense reflections | 0.1072 |
| Weighted residual factors for significantly intense reflections | 0.2504 |
| Weighted residual factors for all reflections included in the refinement | 0.309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179499 (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 4/33/96. |
4339627.cif |
| 117435 | 2014-06-15 | cif/ Adding structures of 4339627 via cif-deposit CGI script. |
4339627.cif |
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