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Information card for entry 7023429
Preview
| Coordinates | 7023429.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H40 Cl8 Mn4 N24 O8 |
|---|---|
| Calculated formula | C60 H40 Cl8 Mn4 N24 O8 |
| SMILES | c1cccc2[n]1[Mn]1345[n]6ccccc6C(=[N]5O[Mn]567([n]8ccccc8C(C#N)=[N]5O[Mn]589([n]%10ccccc%10C(C#N)=[N]5O[Mn]5%10([n]%11ccccc%11C(C#N)=[N]5O3)([n]3ccccc3C(=[N]%10O1)C#N)O[N]9=C(c1[n]8cccc1)C#N)O[N]7=C(c1[n]6cccc1)C#N)O[N]4=C2C#N)C#N.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Manganese clusters derived from 2-pyridylcyanoxime: new topologies and a large spin ground state in pyridyloximate chemistry. |
| Authors of publication | Alcazar, Laura; Cordero, Beatriz; Esteban, Jordi; Tangoulis, Vassilis; Font-Bardia, Mercè; Calvet, Teresa; Escuer, Albert |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 34 |
| Pages of publication | 12334 - 12345 |
| a | 23.9923 ± 0.0012 Å |
| b | 23.9923 ± 0.0012 Å |
| c | 25.274 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 14548.5 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0515 |
| Weighted residual factors for all reflections included in the refinement | 0.0612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.883 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179939 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/34. |
7023429.cif |
| 90531 | 2013-11-18 | cif/ Adding structures of 7023427, 7023428, 7023429, 7023430, 7023431, 7023432 via cif-deposit CGI script. |
7023429.cif |
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Users of the data should acknowledge the original authors of the
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