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Information card for entry 4102053
Preview
| Coordinates | 4102053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H21 Fe N19 Ni2 O2 S8 |
|---|---|
| Calculated formula | C39 H21 Fe N19 Ni2 O2 S8 |
| SMILES | [Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[Fe]1234([n]5c(n6[n]2ccc6)cccc5n2[n]1ccc2)[n]1c(n2[n]4ccc2)cccc1n1[n]3ccc1.O=N(=O)C |
| Title of publication | Multiple Bistability and Tristability with Dual Spin-State Conversions in [Fe(dpp)2][Ni(mnt)2]2.MeNO2 |
| Authors of publication | Masayuki Nihei; Hirotaka Tahira; Nobukazu Takahashi; Yusuke Otake; Yasuhisa Yamamura; Kazuya Saito; Hiroki Oshio |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 3553 - 3560 |
| a | 9.468 ± 0.002 Å |
| b | 14.068 ± 0.003 Å |
| c | 20.122 ± 0.004 Å |
| α | 99.947 ± 0.003° |
| β | 99.118 ± 0.003° |
| γ | 105.503 ± 0.004° |
| Cell volume | 2484 ± 0.9 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178766 (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 4/10/20. |
4102053.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4102053.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102053.cif |
| 24875 | 2011-09-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4102053 via cif-deposit CGI script. |
4102053.cif |
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