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Information card for entry 1546082
Preview
Coordinates | 1546082.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H48 Cl6 Co3 Fe2 N6 O12 |
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Calculated formula | C54 H48 Cl6 Co3 Fe2 N6 O12 |
SMILES | [Co]1(Cl)(Cl)[n]2ccc(cc2)C2=[O][Fe]345(OC(=C2)C)[O]=C(c2cc[n]([Co](Cl)(Cl)[n]6ccc(cc6)C6=[O][Fe]78([O]=C(c9cc[n]([Co](Cl)(Cl)[n]%10ccc(cc%10)C(C=C(O5)C)=[O]4)cc9)C=C(O7)C)(OC(=C6)C)[O]=C(C=C(O8)C)c4cc[n]1cc4)cc2)C=C(O3)C |
Title of publication | [MIII2MII3]n+ trigonal bipyramidal cages based on diamagnetic and paramagnetic metalloligands. |
Authors of publication | Brechin, Euan K.; Sanz, Sergio; O'Connor, Helen; Martí-Centelles, Vicente; Comar, Priyanka; Pitak, Mateusz; Coles, Simon; Lorusso, Giulia; Palacios, Elias; Evangelisti, Marco; Baldansuren, Amgalanbaatar; Chilton, Nicholas F.; Weihe, Høgni; McInnes, Eric J. L.; Lusby, Paul; Piligkos, Stergios |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
a | 12.7708 ± 0.0005 Å |
b | 12.7708 ± 0.0005 Å |
c | 39.0709 ± 0.0012 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 5518.5 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 154 |
Hermann-Mauguin space group symbol | P 32 2 1 |
Hall space group symbol | P 32 2" |
Residual factor for all reflections | 0.0887 |
Residual factor for significantly intense reflections | 0.0732 |
Weighted residual factors for significantly intense reflections | 0.2109 |
Weighted residual factors for all reflections included in the refinement | 0.2322 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 0.71075 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/1546082.html
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