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Information card for entry 7017259
Preview
Coordinates | 7017259.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H110 Fe6 K2 O35 P4 |
---|---|
Calculated formula | C54 H103 Fe6 K2 O35 P4 |
SMILES | [Fe]12345[O]([K]6789([O]%10[Fe]%11%12%13(OC(=CC(=[O]%11)C)C)[O]8P8([O]9[Fe]9%11%14([O]7=P([O]56)([O]5[Fe]67([O]=C(C)C=C(O6)C)([O]6[K]%155([O]3C(=CC(=[O]2)C)C)([O]([Fe]23([O]%15P6(=[O][Fe]([O]=8)([O]%123)([O]%117)([OH2])[OH]C)C(C)(C)C)(OC(=CC(=[O]2)C)C)[O]%13C)P%10(=[O]4)C(C)(C)C)([OH]C)[OH]C)[O]%14C)C(C)(C)C)[O]=C(C)C=C(O9)C)C(C)(C)C)([OH]C)[OH]C)C(C)=CC(=[O]1)C.OC |
Title of publication | Octa- and hexametallic iron(iii)-potassium phosphonate cages. |
Authors of publication | Gopal, Kandasamy; Tuna, Floriana; Winpenny, Richard E. P. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 45 |
Pages of publication | 12044 - 12047 |
a | 13.5634 ± 0.0014 Å |
b | 13.9106 ± 0.0009 Å |
c | 22.5727 ± 0.0015 Å |
α | 90.608 ± 0.005° |
β | 92.39 ± 0.007° |
γ | 95.525 ± 0.007° |
Cell volume | 4235 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0753 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.1072 |
Weighted residual factors for all reflections included in the refinement | 0.1183 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
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/7017259.html
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Users of the data should acknowledge the original authors of the
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