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Information card for entry 4340696
Preview
| Coordinates | 4340696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H61 Mn N4 Ni2 O12 |
|---|---|
| Calculated formula | C56 H61 Mn N4 Ni2 O12 |
| 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 | 10.8407 ± 0.0009 Å |
| b | 14.177 ± 0.0012 Å |
| c | 18.5894 ± 0.0016 Å |
| α | 90.611 ± 0.004° |
| β | 92.259 ± 0.004° |
| γ | 104.275 ± 0.003° |
| Cell volume | 2766 ± 0.4 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 | 0.0575 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.1341 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
4340696.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. |
4340696.cif |
| 122944 | 2014-09-06 | cif/ Updating files of 4340696, 4340697, 4340698 Original log message: Adding full bibliography for 4340696--4340698.cif. |
4340696.cif |
| 122009 | 2014-08-18 | cif/ Adding structures of 4340696, 4340697, 4340698 via cif-deposit CGI script. |
4340696.cif |
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