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Information card for entry 7017275
Preview
Coordinates | 7017275.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H106 Cl2 Fe12 N8 O38 |
---|---|
Calculated formula | C56 H106 Fe12 N8 O38 |
SMILES | C1C[O]2[Fe]34567[N]81CC[O]17[Fe]79%10([O]6CC[N]3(CC8)CC[O]4[Fe]3468[O]%115[Fe]5%122([O]2CC[N]%13%14CC[N]%15%16CC[O]%17[Fe]%182%14%16([O](CC%13)[Fe]2%13%14%16[O]%19%20CC[N]%21%22CC[O]%23[Fe]%24%25%26%19%22[N](CC%21)(CC[O]%25[Fe]%19%21([OH]3)([O]3%22CC[N]%25%27CC[O]9[Fe]9%28%293%27[N](CC%25)(CC[O]%28[Fe]1%11([O]%10%19%29)([O]=C(O%12)C)[OH]%16)CC[O]9[Fe]%23%22([O]2%26%21)([O]=C(O%14)C)OC(=O)C)[O]=C(O7)C)CC[O]%24[Fe]%17%20([O]8%18%13)([O]=C(O4)C)OC(=O)C)[O]65CC%15)OC(=O)C)OC(=O)C |
Title of publication | Cubic assembly of a geometrically frustrated {Fe(12)} spin cluster. |
Authors of publication | Graham, Kristoffer; Douglas, Fraser J.; Mathieson, Jennifer S.; Moggach, Stephen A.; Schnack, Jürgen; Murrie, Mark |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 45 |
Pages of publication | 12271 - 12276 |
a | 39.2647 ± 0.0009 Å |
b | 39.2647 ± 0.0009 Å |
c | 39.2647 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 60535 ± 2 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 6 |
Space group number | 219 |
Hermann-Mauguin space group symbol | F -4 3 c |
Hall space group symbol | F -4a 2 3 |
Residual factor for all reflections | 0.0334 |
Residual factor for significantly intense reflections | 0.0253 |
Weighted residual factors for all reflections | 0.0741 |
Weighted residual factors for significantly intense reflections | 0.0614 |
Weighted residual factors for all reflections included in the refinement | 0.0741 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.824 |
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/7017275.html
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