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Information card for entry 4001087
Preview
| Coordinates | 4001087.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | TAF24-IMI |
|---|---|
| Formula | C24 H40 F24 N16 O12 Ta8 |
| Calculated formula | C18 H30 F24 N12 O12 Ta8 |
| SMILES | [nH+]1cc[nH]c1.[nH+]1cc[nH]c1.[nH+]1cc[nH]c1.[nH+]1cc[nH]c1.[nH+]1cc[nH]c1.[nH+]1cc[nH]c1.[nH+]1cc[nH]c1.[nH+]1cc[nH]c1.F[Ta]12(F)(F)O[Ta]3(F)(F)(F)O[Ta]4(O[Ta](O2)(F)(F)(F)O[Ta]2([O][Ta](O1)(F)(F)(F)O[Ta](O3)(F)(F)(F)O[Ta](O4)(O2)(F)(F)F)(F)(F)F)(F)(F)F |
| Title of publication | A Solid-State NMR, X-ray Diffraction, and Ab Initio Investigation into the Structures of Novel Tantalum Oxyfluoride Clusters |
| Authors of publication | Alam, Todd M.; Clawson, Jacalyn S.; Bonhomme, François; Thoma, Steven G.; Rodriguez, Mark A.; Zheng, Shaohui; Autschbach, Jochen |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2008 |
| Journal volume | 20 |
| Journal issue | 6 |
| Pages of publication | 2205 |
| a | 13.3098 ± 0.0004 Å |
| b | 13.3098 ± 0.0004 Å |
| c | 27.436 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4209.2 ± 0.3 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0319 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0601 |
| Weighted residual factors for all reflections included in the refinement | 0.0612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.23 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001087.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001087.cif |
| 41839 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4001087, 4001088, 4001089 via cif-deposit CGI script. |
4001087.cif |
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Users of the data should acknowledge the original authors of the
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