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Information card for entry 4333173
Preview
| Coordinates | 4333173.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Tetrakis-1-ethyl-3-methyl-imidazolium dodecakis-μ-bromo- hexa bromo-beryillido-hexa-zirconium |
|---|---|
| Formula | C24 H44 Be Br18 N8 Zr6 |
| Calculated formula | C24 H44 Be Br18 N8 Zr6 |
| SMILES | c1n(cc[n+]1CC)C.c1n(cc[n+]1CC)C.[Be+2].Br[Zr]123[Br][Zr]45(Br)[Br][Zr]6([Br]1)(Br)[Br][Zr]1(Br)([Br][Zr]([Br]2)(Br)([Br][Zr](Br)([Br]1)([Br]3)[Br]4)[Br]6)[Br]5.c1n(cc[n+]1CC)C.c1n(cc[n+]1CC)C |
| Title of publication | Reversible bromide-chloride exchange in zirconium cluster compounds: synthesis by means of ionic liquids, structures, and some spectral data of (EMIm)(4)[(Zr(6)Z)Br(18)] cluster phases (Z = Be, Fe). |
| Authors of publication | Willems, Johannes B.; Rohm, Henning W.; Geers, Christine; Köckerling, Martin |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 15 |
| Pages of publication | 6197 - 6203 |
| a | 10.574 ± 0.002 Å |
| b | 22.681 ± 0.004 Å |
| c | 13.041 ± 0.002 Å |
| α | 90° |
| β | 111.31 ± 0.02° |
| γ | 90° |
| Cell volume | 2913.8 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1005 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.721 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179434 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/31. |
4333173.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4333173.cif |
| 116733 | 2014-06-13 | cif/ Updating files of 4333173, 4333174 Original log message: Adding full bibliography for 4333173--4333174.cif. |
4333173.cif |
| 98823 | 2014-01-30 | cif/ Adding structures of 4333173 via cif-deposit CGI script. |
4333173.cif |
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