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Information card for entry 4319203
Preview
| Coordinates | 4319203.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H48 B I13 O12 Zr6 |
|---|---|
| Calculated formula | C12 H42 B I13 O12 Zr6 |
| SMILES | CO[Zr]1234[I][Zr]567([B]89%102[Zr]2%11([I][Zr]9([I]4)([I][Zr]%10([I][Zr]8([I]1)([I]2)(OC)[I]5)([I]%11)([I]6)OC)([I]7)OC)([I]3)OC)OC.CO.[I-].CO.CO.CO.CO.CO |
| Title of publication | Excision of Zirconium Iodide Clusters from Highly Cross-Linked Solids |
| Authors of publication | Xiaobing Xie; Jamie N. Jones; Timothy Hughbanks |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 522 - 527 |
| a | 17.7058 ± 0.0012 Å |
| b | 17.7058 ± 0.0012 Å |
| c | 13.9104 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3776.6 ± 0.5 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0254 |
| Residual factor for significantly intense reflections | 0.0222 |
| Weighted residual factors for significantly intense reflections | 0.0501 |
| Weighted residual factors for all reflections included in the refinement | 0.0512 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179272 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/92. |
4319203.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4319203.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4319203.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4319203.cif |
| 15935 | 2011-03-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4319203 via cif-deposit CGI script. |
4319203.cif |
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Users of the data should acknowledge the original authors of the
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