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Information card for entry 4321913
Preview
| Coordinates | 4321913.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H37 Ba Cl2 N5 O11 |
|---|---|
| Calculated formula | C31 H37 Ba Cl2 N5 O11 |
| SMILES | [Ba]12345678(OCl(=[O]1)(=O)=O)(OCl(=O)(=O)=O)[n]1c9cccc1C=[N]3c1ccccc1C[N]14CC[O]5CC[N]6(CC[O]7CC[O]8CC1)Cc1ccccc1[N]2=C9 |
| Title of publication | Barium Templating Schiff-Base Lateral Macrobicycles |
| Authors of publication | David Esteban; Daniel Bañobre; Rufina Bastida; Andrés de Blas; Alejandro Macías; Adolfo Rodríguez; Teresa Rodríguez-Blas; David E. Fenton; Harry Adams; José Mahía |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Pages of publication | 1937 - 1944 |
| a | 20.6001 ± 0.0002 Å |
| b | 15.9333 ± 0.0002 Å |
| c | 22.4867 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7380.75 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0919 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179322 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/19. |
4321913.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. |
4321913.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321913.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321913.cif |
| 19776 | 2011-05-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4321913 via cif-deposit CGI script. |
4321913.cif |
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