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Information card for entry 7006540
Preview
| Coordinates | 7006540.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (Mn4(bheapH)2(acac)4(MeOH)2).2ClO4 |
|---|---|
| Formula | C36 H66 Cl2 Mn4 N2 O24 |
| Calculated formula | C36 H66 Cl2 Mn4 N2 O24 |
| SMILES | C1[O]2[Mn]34(OC(=CC(=[O]3)C)C)([OH]C)[O]3[Mn]562([N](C1)(C[C@@H](C)[OH]6)CC[O]5[Mn]12(OC(=CC(=[O]1)C)C)([OH]C)[O]1C(C)=CC(=[O][Mn]5671[N](CC[O]25)(C[C@H](C)[OH]7)CC[O]46)C)[O]=C(C=C3C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | New mixed-valence MnII2MnIII2 clusters exhibiting an unprecedented MnII/III oxidation state distribution in their magnetically coupled cores. |
| Authors of publication | Wittick, Lisa M.; Jones, Leigh F.; Jensen, Paul; Moubaraki, Boujemaa; Spiccia, Leone; Berry, Kevin J.; Murray, Keith S. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2006 |
| Journal issue | 12 |
| Pages of publication | 1534 - 1543 |
| a | 9.6236 ± 0.0001 Å |
| b | 12.8569 ± 0.0002 Å |
| c | 20.3485 ± 0.0003 Å |
| α | 90° |
| β | 102.532 ± 0.001° |
| γ | 90° |
| Cell volume | 2457.73 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.06 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7006540.cif |
| 179769 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/65. |
7006540.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7006540.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7006540.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7006540.cif |
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Users of the data should acknowledge the original authors of the
structural data.