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Information card for entry 4109408
Preview
| Coordinates | 4109408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C108 H96 Cr2 Fe3 N24 |
|---|---|
| Calculated formula | C108 H96 Cr2 Fe3 N24 |
| SMILES | C1[Fe]23([n]4c5c6c(c(c(c[n]26)C)C)ccc5c(c(c4)C)C)([n]2c4c5c(ccc4c(c(c2)C)C)c(c(c[n]35)C)C)C#[N][Cr]2(C#N)(C#N)(C#N)[N]#C[Fe]34(C#[N][Cr](C#N)(C#N)(C#N)([N]#1)[N]#C[Fe]15([n]6c7c8c(ccc7c(c(c6)C)C)c(c(c[n]18)C)C)(C#[N]2)[n]1c2c6c(ccc2c(c(c1)C)C)c(c(c[n]56)C)C)([n]1c2c5c(ccc2c(c(c1)C)C)c(c(c[n]35)C)C)[n]1c2c3c(ccc2c(c(c1)C)C)c(c(c[n]43)C)C |
| Title of publication | Properties of Prussian Blue Materials Manifested in Molecular Complexes: Observation of Cyanide Linkage Isomerism and Spin-Crossover Behavior in Pentanuclear Cyanide Clusters |
| Authors of publication | Mikhail Shatruk; Alina Dragulescu-Andrasi; Kristen Chambers; Sebastian A. Stoian; Emile L. Bominaar; Catalina Achim; Kim R. Dunbar |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 6104 - 6116 |
| a | 24.8535 ± 0.0012 Å |
| b | 24.8535 ± 0.0012 Å |
| c | 20.228 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 10820.8 ± 1.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1049 |
| Residual factor for significantly intense reflections | 0.0818 |
| Weighted residual factors for significantly intense reflections | 0.2061 |
| Weighted residual factors for all reflections included in the refinement | 0.2199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178840 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94. |
4109408.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109408.cif |
| 58182 | 2012-05-25 | cif/ Adding structures of 4109408 via cif-deposit CGI script. |
4109408.cif |
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Users of the data should acknowledge the original authors of the
structural data.