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Information card for entry 4111867
Preview
| Coordinates | 4111867.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (EDT-TTF-CONH2)6 (RE6Se8(CN)6) |
|---|---|
| Formula | C60 H22 N12 O6 Re6 S36 Se8 |
| Calculated formula | C60 H22 N12 O6 Re6 S36 Se8 |
| SMILES | C(#N)[Re]1234567[Re]89%10%11%12%13(C#N)[Re]%14%15%16%171(C#N)([Se]39)[Se]4[Re]13495%15(C#N)[Re]5%15%10%14(C#N)([Re]6%111([Se]28)(C#N)([Se]73)([Se]95)[Se]%13%15)([Se]%12%16)[Se]%174.C(=O)(C1=CSC(=C2SC3=C(S2)SCCS3)S1)N.C(=O)(N)C1=CSC(S1)=C1SC2=C(S1)SCCS2.C1(SC=C(S1)C(=O)N)=C1SC2=C(S1)SCCS2.C(=O)(C1=CSC(=C2SC3=C(S2)SCCS3)S1)N.C(=O)(C1=CSC(=C2SC3=C(S2)SCCS3)S1)N.C(=O)(C1=CSC(=C2SC3=C(S2)SCCS3)S1)N |
| Title of publication | (EDT-TTF-CONH2)6[Re6Se8(CN)6], a Metallic Kagome-Type Organic-Inorganic Hybrid Compound: Electronic Instability, Molecular Motion, and Charge Localization |
| Authors of publication | Stéphane A. Baudron; Patrick Batail; Claude Coulon; Rodolphe Clérac; Enric Canadell; Vladimir Laukhin; Roberto Melzi; Pawel Wzietek; Denis Jérome; Pascale Auban-Senzier; Sylvain Ravy |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 11785 - 11797 |
| a | 14.7776 ± 0.0016 Å |
| b | 14.7849 ± 0.0015 Å |
| c | 15.1131 ± 0.0017 Å |
| α | 91.286 ± 0.013° |
| β | 118.886 ± 0.011° |
| γ | 118.21 ± 0.011° |
| Cell volume | 2409.4 ± 0.7 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 | 0.1295 |
| Residual factor for significantly intense reflections | 0.0951 |
| Weighted residual factors for significantly intense reflections | 0.2425 |
| Weighted residual factors for all reflections included in the refinement | 0.2616 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178889 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18. |
4111867.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111867.cif |
| 63479 | 2012-08-01 | cif/ Adding structures of 4111867 via cif-deposit CGI script. |
4111867.cif |
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Users of the data should acknowledge the original authors of the
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