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Information card for entry 4117068
Preview
| Coordinates | 4117068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H10 Cu0.5 N6 Na O9 |
|---|---|
| Calculated formula | C6 H10 Cu0.5 N6 Na O9 |
| SMILES | [Cu]([OH2])([OH2])(N1C(=O)NC(=O)NC1=O)N1C(=O)NC(=O)NC1=O.[Na+].[Na+].N1=C([O-])NC(=O)NC1=O.O.O.N1=C([O-])NC(=O)NC1=O.O.O |
| Title of publication | The Cyanurate Ribbon in Structural Coordination Chemistry: An Aggregate Structure That Persists across Different Coordination Environments and Structural Types |
| Authors of publication | Falvello, Larry R.; Pascual, Isabel; Tomás, Milagros; Urriolabeitia, Esteban P. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1997 |
| Journal volume | 119 |
| Journal issue | 49 |
| Pages of publication | 11894 - 11902 |
| a | 6.7552 ± 0.0008 Å |
| b | 10.4554 ± 0.0011 Å |
| c | 10.4455 ± 0.0011 Å |
| α | 62.819 ± 0.006° |
| β | 71.815 ± 0.006° |
| γ | 83.688 ± 0.005° |
| Cell volume | 623.03 ± 0.13 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0438 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for all reflections | 0.0779 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Goodness-of-fit parameter for all reflections | 1.113 |
| Goodness-of-fit parameter for significantly intense reflections | 1.154 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270158 (current) | 2021-10-29 | cif/4/11/70/ Updated bibliography in entries 4117068-4117073. |
4117068.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4117068.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4117068.cif |
| 73498 | 2013-02-20 | cif/ Adding structures of 4117068 via cif-deposit CGI script. |
4117068.cif |
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