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Information card for entry 4107545
Preview
| Coordinates | 4107545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (BDT-TTP)7(Re6Se6Cl8)0.35(Re6S7Cl7)0.65(CH2Cl2) |
|---|---|
| Chemical name | heptakis (2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalenium) hemi (hexa-μ~eq~3-selenido-di-μ~eq~3-chloro-hexachloro-octahedro- hexarhenate(III)) hemi (hepta-μ~eq~3-sulfido-mono-μ~eq~3-chloro- hexachloro-octahedro-hexarhenate(III)) dichloromethane solvate |
| Formula | C71 H30 Cl14 Re6 S56 Se2 |
| Calculated formula | C71 H30 Cl13.68 Re6 S56 Se2.298 |
| Title of publication | Modulating the Framework Negative Charge Density in the System [BDT-TTP.+]/[Re6S5Cl91-]/[Re6(S/Se)6Cl82-]/[Re6S7Cl73-]: Templating by Isosteric Cluster Anions of Identical Symmetry and Shape, Variations of Incommensurate Band Filling, and Electronic Structure in 2D Metals |
| Authors of publication | Sandrine Perruchas; Kamal Boubekeur; Enric Canadell; Yohji Misaki; Pascale Auban-Senzier; Claude Pasquier; Patrick Batail |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 3335 - 3348 |
| a | 11.565 ± 0.0012 Å |
| b | 13.4175 ± 0.0015 Å |
| c | 22.334 ± 0.002 Å |
| α | 74.967 ± 0.012° |
| β | 80.415 ± 0.012° |
| γ | 81.408 ± 0.013° |
| Cell volume | 3279.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 all reflections | 0.089 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.893 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178821 (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 4/10/75. |
4107545.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107545.cif |
| 55231 | 2012-05-04 | cif/ Adding structures of 4107545 via cif-deposit CGI script. |
4107545.cif |
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