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Information card for entry 4333335
Preview
| Coordinates | 4333335.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H48 Mn4 N26 O6 Pt4 S16 |
|---|---|
| Calculated formula | C76 H48 Mn4 N26 O6 Pt4 S16 |
| SMILES | C1c2cccc[n]2[Mn]2345[O]1[Mn]1([n]6ccccc6C[O]3[Mn]367([n]8c(C[O]13)cccc8)[n]1c(C[O]6[Mn]([n]3c(C[O]47)cccc3)([N]#CC)([N]#CC3=C(S[Pt]4(S3)SC(C#N)=C(S4)C#N)C#N)[O]5Cc3[n]2cccc3)cccc1)([N]#CC)[N]#CC1=C(S[Pt]2(S1)SC(C#N)=C(S2)C#N)C#N.S1C(=C(S[Pt]21SC(C#N)=C(S2)C#N)C#N)C#N.C(#N)C.N#CC1=C(S[Pt]2(S1)SC(C#N)=C(S2)C#N)C#N.C(#N)C |
| Title of publication | Hybrid Molecular Material Exhibiting Single-Molecule Magnet Behavior and Molecular Conductivity |
| Authors of publication | Hiraga, Hiroki; Miyasaka, Hitoshi; Nakata, Kazuya; Kajiwara, Takashi; Takaishi, Shinya; Oshima, Yugo; Nojiri, Hiroyuki; Yamashita, Masahiro |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 23 |
| Pages of publication | 9661 - 9671 |
| a | 11.8935 ± 0.0009 Å |
| b | 12.3996 ± 0.001 Å |
| c | 17.1234 ± 0.0014 Å |
| α | 101.549 ± 0.002° |
| β | 102.531 ± 0.002° |
| γ | 96.167 ± 0.002° |
| Cell volume | 2385 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179436 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/33. |
4333335.cif |
| 98936 | 2014-01-30 | cif/ Adding structures of 4333335 via cif-deposit CGI script. |
4333335.cif |
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Users of the data should acknowledge the original authors of the
structural data.