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Information card for entry 4340698
Preview
| Coordinates | 4340698.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C84 H82 Mn N8 Ni4 O16 |
|---|---|
| Calculated formula | C84 H82 Mn N8 Ni4 O16 |
| SMILES | c12C=[N]3CCC[N]4[Ni]563([O]([Mn]37(OC(=[O]5)c5c(O)cccc5)([O]5c8ccccc8C=[N]8CCC[N]9=Cc%10ccccc%10[O]3[Ni]589([O]=C(O7)c3ccccc3O)[OH]C)[O]6c3ccccc3C=4)c1cccc2)[OH]C.[N]12=Cc3ccccc3O[Ni]32[N](CCC1)=Cc1ccccc1O3.[N]12CCC[N]3=Cc4ccccc4O[Ni]23Oc2ccccc2C=1 |
| Title of publication | Ferro- to Antiferromagnetic Crossover Angle in Diphenoxido- and Carboxylato-Bridged Trinuclear Ni(II)2-Mn(II) Complexes: Experimental Observations and Theoretical Rationalization. |
| Authors of publication | Seth, Piya; Figuerola, Albert; Jover, Jesús; Ruiz, Eliseo; Ghosh, Ashutosh |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 17 |
| Pages of publication | 9296 - 9305 |
| a | 12.004 ± 0.005 Å |
| b | 12.166 ± 0.005 Å |
| c | 14.238 ± 0.005 Å |
| α | 89.107 ± 0.005° |
| β | 69.512 ± 0.005° |
| γ | 88.037 ± 0.005° |
| Cell volume | 1946.6 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4340698.cif |
| 179509 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/06. |
4340698.cif |
| 122944 | 2014-09-06 | cif/ Updating files of 4340696, 4340697, 4340698 Original log message: Adding full bibliography for 4340696--4340698.cif. |
4340698.cif |
| 122009 | 2014-08-18 | cif/ Adding structures of 4340696, 4340697, 4340698 via cif-deposit CGI script. |
4340698.cif |
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