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Information card for entry 4107546
Preview
| Coordinates | 4107546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (BDT-TTP)8[Re6S7Cl7].4(CH2Cl2) |
|---|---|
| Chemical name | octakis (2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalenium) hepta-μ~eq~3-sulfido-mono-μ~eq~3-chloro-hexachloro-octahedro- hexarhenate(III) tetrakis dichloromethane solvate |
| Formula | C84 H40 Cl15 Re6 S71 |
| Calculated formula | C84 H40 Cl14 Re6 S72 |
| SMILES | C(Cl)Cl.C1=CSC(S1)=C1SC2SC(SC=2S1)=C1SC=CS1.C1=CSC(=C2SC3=C(S2)SC(=C2SC=CS2)S3)S1.C1=CSC(=C2SC3=C(S2)SC(=C2SC=CS2)S3)S1.C1=CSC(=C2SC3SC(SC=3S2)=C2SC=CS2)S1.Cl[Re]1234567[S]8[Re]9%10%11%12%134([S]4[Re]%14%15%16%17%18%11([S]%11[Re]%19%20%215%16([S]1[Re]68%12%17%20([S]9%14)([S]%15%19)Cl)([S]2[Re]7%134%18%11%21([S]3%10)Cl)Cl)Cl)Cl.ClCCl.C(Cl)Cl.C(Cl)Cl.C1=CSC(=C2SC3SC(SC=3S2)=C2SC=CS2)S1.C1=CSC(=C2SC3=C(S2)SC(=C2SC=CS2)S3)S1.C1=CSC(=C2SC3=C(S2)SC(=C2SC=CS2)S3)S1.C1=CSC(=C2SC3SC(SC=3S2)=C2SC=CS2)S1 |
| 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 | 12.6684 ± 0.0011 Å |
| b | 13.9149 ± 0.0013 Å |
| c | 21.533 ± 0.002 Å |
| α | 73.653 ± 0.011° |
| β | 81.648 ± 0.011° |
| γ | 78.566 ± 0.01° |
| Cell volume | 3553.9 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0708 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1449 |
| Weighted residual factors for all reflections included in the refinement | 0.1521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4107546.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107546.cif |
| 55232 | 2012-05-04 | cif/ Adding structures of 4107546 via cif-deposit CGI script. |
4107546.cif |
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