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Information card for entry 7029131
Preview
| Coordinates | 7029131.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H52 Br4 Mn2 N12 Ni O4 S4 |
|---|---|
| Calculated formula | C52 H52 Br4 Mn2 N12 Ni O4 S4 |
| SMILES | N#CC1=C(S[Ni]2(S1)SC(=C(S2)C#N)C#N)C#N.Brc1ccc2c(c1)C=[N]1CCC[NH]3CC[NH]4CCC[N]5=Cc6cc(Br)ccc6O[Mn]1345O2.c12ccc(cc1C=[N]1CCC[NH]3CC[NH]4CCC[N]5=Cc6cc(Br)ccc6O[Mn]1345O2)Br |
| Title of publication | Spin-crossover phenomena of the mononuclear Mn(III) complex tuned by metal dithiolene counteranions. |
| Authors of publication | Chen, Ying; Cao, Fan; Wei, Rong-Min; Zhang, Yang; Zhang, Yi-Quan; Song, You |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 9 |
| Pages of publication | 3783 - 3791 |
| a | 8.308 ± 0.002 Å |
| b | 10.025 ± 0.002 Å |
| c | 18.528 ± 0.005 Å |
| α | 78.414 ± 0.004° |
| β | 79.045 ± 0.004° |
| γ | 84.969 ± 0.004° |
| Cell volume | 1482.2 ± 0.6 Å3 |
| Cell temperature | 350 ± 2 K |
| Ambient diffraction temperature | 350 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0824 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1416 |
| Weighted residual factors for all reflections included in the refinement | 0.1777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7029131.cif |
| 105519 | 2014-03-12 | cif/ Adding structures of 7029127, 7029128, 7029129, 7029130, 7029131, 7029132, 7029133, 7029134, 7029135, 7029136, 7029137 via cif-deposit CGI script. |
7029131.cif |
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Users of the data should acknowledge the original authors of the
structural data.