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Information card for entry 7009168
Preview
| Coordinates | 7009168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C92 H72 Cl4 N12 O2 Tl8 |
|---|---|
| Calculated formula | C92 H72 Cl4 N12 O2 Tl8 |
| SMILES | [Tl]1[OH]2[Tl]3[n]4([Tl]([n]5n([Tl]2)c(c2ccccc2)cc5c2ccccc2)[n]2[n]3c(cc2c2ccccc2)c2ccccc2)[n]1c(cc4c1ccccc1)c1ccccc1.ClCCl |
| Title of publication | Novel pyrazolate coordination modes and unusual Tl · · · Tl or Tl-π-(phenyl) interactions in the crystal structures of [{Tl3(Ph2pz)3}n], [{Tl4(Ph2pz)4}n], [{Tl4(Ph2pz)3(OH)}2] and [{Tl4(MePhpz)3(OH)}n] (Ph2pz = 3,5-diphenylpyrazolate; MePhpz = 3-methyl-5-phenylpyrazolate) |
| Authors of publication | Deacon, Glen B.; Delbridge, Ewan E.; Forsyth, Craig M.; Skelton, Brian W.; White, Allan H. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 5 |
| Pages of publication | 745 |
| a | 13.851 ± 0.002 Å |
| b | 21.533 ± 0.004 Å |
| c | 14.721 ± 0.003 Å |
| α | 90° |
| β | 92.16 ± 0.003° |
| γ | 90° |
| Cell volume | 4387.5 ± 1.4 Å3 |
| Cell temperature | 153 K |
| Ambient diffraction temperature | 153 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 | 0.066 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections | 0.047 |
| Weighted residual factors for all reflections included in the refinement | 0.042 |
| Goodness-of-fit parameter for all reflections | 0.95 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7009168.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7009168.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7009168.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7009168.cif |
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