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Information card for entry 7007595
Preview
Coordinates | 7007595.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Fe-complex perchlorite |
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Chemical name | Fe-complex perchlorite |
Formula | C20 H31.64 Cl2 Fe N10 O9.82 |
Calculated formula | C20 H31.633 Cl2 Fe N10 O9.8165 |
Title of publication | A DFT computational study of spin crossover in iron(III) and iron(II) tripodal imidazole complexes. A comparison of experiment with calculations. |
Authors of publication | Brewer, Greg; Olida, Myro Joy; Schmiedekamp, Ann M.; Viragh, Carol; Zavalij, Peter Y. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2006 |
Journal issue | 47 |
Pages of publication | 5617 - 5629 |
a | 13.5488 ± 0.0006 Å |
b | 12.3949 ± 0.0006 Å |
c | 18.234 ± 0.0008 Å |
α | 90° |
β | 100.783 ± 0.001° |
γ | 90° |
Cell volume | 3008.1 ± 0.2 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0365 |
Residual factor for significantly intense reflections | 0.0329 |
Weighted residual factors for significantly intense reflections | 0.0739 |
Weighted residual factors for all reflections included in the refinement | 0.0762 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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