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Information card for entry 4339859
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Coordinates | 4339859.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C102 H192 Mn22 N4 O78 |
---|---|
Calculated formula | C102 H192 Mn22 N4 O78 |
SMILES | CCC12C[O]3[Mn]4567[O](C1)[Mn]189%10[O](C2)[Mn]2%113([O]=C(C)O[Mn]3%12%13([O]%14CC%15(CC)C[O]%13[Mn]%13%16%17([O]3(C)[Mn]3%18%14([O]=C(C)O[Mn]%14%19%20([O]%21CC%22(CC)C[O]%23[Mn]([O]%14C%22)([O]=C(C)O1)(OC(C)=[O]8)([O]%19(C)[Mn]18%21%23OCC(CC)(CO1)CO8)[O]%10[Mn](n1ccnc1)([O]%11%12)[O]%18%20)[O]=C(C)O3)[O]%13C%15)[O]=C(C)O[Mn]13([O]=C(C)O[Mn]8%10([O]%11CC%12(CC)C[O]8[Mn]8%13%14%15[O](C%12)[Mn]%12%18%11([O]=C(C)O[Mn]%11%19%20([O]%21CC%22(CC)C[O]%23[Mn]%24%25([O]%11C%22)([O]=C(C)O[Mn]%11%22%26([O]%27CC%28(CC)C[O]%29[Mn]([O]%11C%28)([O]=C(C)O8)(OC(C)=[O]%13)([O]%22(C)[Mn]8%11%27%29OCC(CC)(CO8)CO%11)[O]%15[Mn](n8ccnc8)([O]%18%20)[O]%25%26)[O]=C(C)O%24)[O]%19(C)[Mn]8%11%21%23[O]=C(C)O[Mn]([O]4C)([O]5C)([O]=C(C)O7)([O]8C)[O]%11C)[O]=C(C)O%12)[O]%10%14C)([O]1C)[O]3C)([O]%16C)[O]%17C)[O]=C(C)O2)[O]69C.CO.CO |
Title of publication | High-spin Mn wheels. |
Authors of publication | Manoli, Maria; Prescimone, Alessandro; Bagai, Rashmi; Mishra, Abhudaya; Murugesu, Muralee; Parsons, Simon; Wernsdorfer, Wolfgang; Christou, George; Brechin, Euan K. |
Journal of publication | Inorganic chemistry |
Year of publication | 2007 |
Journal volume | 46 |
Journal issue | 17 |
Pages of publication | 6968 - 6979 |
a | 25.229 ± 0.013 Å |
b | 20.655 ± 0.01 Å |
c | 33.56 ± 0.016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 17488 ± 15 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.2461 |
Residual factor for significantly intense reflections | 0.0819 |
Weighted residual factors for significantly intense reflections | 0.2312 |
Weighted residual factors for all reflections included in the refinement | 0.2747 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4339859.html
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