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Information card for entry 7204892
Preview
| Coordinates | 7204892.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Cu(Me-tri)2)(Ni(dmit)2)2 |
|---|---|
| Formula | C60 H42 Cu N6 Ni2 S20 |
| Calculated formula | C60 H42 Cu N6 Ni2 S20 |
| SMILES | C12=C(SC(=S)S2)S[Ni]2(S1)SC1SC(=S)SC=1S2.[N]12=Cc3cc(ccc3[N]3[Cu]451([N]1c6c(C=[N]5c5c(C=[N]4c4c(C=1)cc(cc4)C)cc(cc5)C)cc(cc6)C)[N](c1c(C=3)cc(cc1)C)=Cc1cc(ccc21)C)C.C1(=S)SC2=C(S1)S[Ni]1(S2)SC2=C(S1)SC(=S)S2 |
| Title of publication | The d-L(?)-? type of charge-transfer salt [Cu(Me-tri)2][Ni(dmit)2]2: Interaction between copper(ii) d- and Ni(dmit)2 ?-electrons via�?-conjugated macrocyclic ligandsElectronic supplementary information (ESI) available: crystallographic data in cif format. See http://www.rsc.org/suppdata/cp/b2/b212555b/ |
| Authors of publication | Sakai, Ken-ichi; Akutagawa, Tomoyuki; Hasegawa, Tatsuo; Nakamura, Takayoshi |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 11 |
| Pages of publication | 2469 |
| a | 12.7989 ± 0.0006 Å |
| b | 13.3927 ± 0.0007 Å |
| c | 11.2746 ± 0.0005 Å |
| α | 94.064 ± 0.002° |
| β | 96.445 ± 0.003° |
| γ | 61.588 ± 0.002° |
| Cell volume | 1688.74 ± 0.14 Å3 |
| Cell temperature | 296.2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for all reflections included in the refinement | 0.1658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7204892.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204892.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204892.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204892.cif |
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