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Information card for entry 7007075
Preview
Coordinates | 7007075.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C53 H92 Mn12 N4 Na2 O46 |
---|---|
Calculated formula | C53 H92 Mn12 N4 Na O46 |
SMILES | C1[O]2[Mn]34[OH][Mn]5([O]6CC7(C[O]8[Mn]9%10%11[O](C(=O)C)[Mn]%122[OH]2[Mn]([O]%13CC1(C[O]1[Mn]%14%15([O]=C(O[Mn]%16%131OCC(C[O]5[Mn]2([O]9C(=O)C)OC(=O)C)(C[O]%14%16)CO)C)[O]([Mn]1(OC(=O)C)[O]4CC2(C[O]%11[Mn]8(OC2)(OC(=[O]%10)C)[O](C7)[Mn]2(OC=O)([OH2])OC(=[O][Mn]6([OH]12)[O]%15C(=O)C)C)CO)C(=O)C)CO)(OC=O)(OC(=[O]%12)C)[OH2])CO)[OH]3.N#CC.[Na+].N#CC.N#CC.N#CC |
Title of publication | New Mn12 single-molecule magnets from edge-sharing bioctahedra. |
Authors of publication | Murugesu, Muralee; Wernsdorfer, Wolfgang; Abboud, Khalil A.; Brechin, Euan K.; Christou, George |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2006 |
Journal issue | 19 |
Pages of publication | 2285 - 2287 |
a | 11.5832 ± 0.0006 Å |
b | 13.4283 ± 0.0008 Å |
c | 14.0099 ± 0.0008 Å |
α | 103.462 ± 0.002° |
β | 97.904 ± 0.002° |
γ | 90.706 ± 0.002° |
Cell volume | 2096.9 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0491 |
Residual factor for significantly intense reflections | 0.0426 |
Weighted residual factors for significantly intense reflections | 0.1179 |
Weighted residual factors for all reflections included in the refinement | 0.1221 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/7007075.html
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