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Information card for entry 4336652
Preview
| Coordinates | 4336652.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C200 H199 Cl4 Mn12 N24 O56 |
|---|---|
| Calculated formula | C108 H96 Mn12 N24 O40 |
| SMILES | c1cccc2C(C)=[N]3O[Mn]4567[n]8ccccc8C(=[N]4O[Mn]489%10[N](O[Mn]%113([n]12)([O]54)[O]=C(/C=C/C1=[O][Mn]2345[n]%12ccccc%12C(=[N]2O[Mn]2%12%13%14[n]%15ccccc%15C(C)=[N]%12O[Mn]%12([O]32)([n]2ccccc2C(C)=[N]%12O4)(O1)[O]=C(/C=C/C1=[O][Mn]234%12[n]%15ccccc%15C(C)=[N]4O[Mn]4%15%16([O]2[Mn]2([n]%17ccccc%17C(=[N]2O3)C)(O[N]%15=C(c2cccc[n]42)C)([O]=C(/C=C/C(O%11)=[O]9)O%12)OC(/C=C/C2=[O][Mn]349%11[n]%12ccccc%12C(C)=[N]3O[Mn]3%12%15([n]%17ccccc%17C(=[N]3O[Mn]3([n]%17ccccc%17C(=[N]3O9)C)([O]4%12)([O]=C(/C=C/C(=[O]5)O%13)O%11)OC(/C=C/C(O7)=[O]%10)=[O]%15)C)O2)=[O]%16)O1)O%14)C)O6)=C(c1[n]8cccc1)C)C |
| Title of publication | Dimeric and Tetrameric Supramolecular Aggregates of Single-Molecule Magnets via Carboxylate Substitution |
| Authors of publication | Andrew M. Mowson; Tu N. Nguyen; Khalil A. Abboud; George Christou |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 12320 - 12322 |
| a | 21.254 ± 0.0003 Å |
| b | 29.8262 ± 0.0004 Å |
| c | 18.3767 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11649.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179469 (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 4/33/66. |
4336652.cif |
| 102659 | 2014-02-21 | cif/ Adding structures of 4336652 via cif-deposit CGI script. |
4336652.cif |
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Users of the data should acknowledge the original authors of the
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