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Information card for entry 7021069
Preview
| Coordinates | 7021069.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H36 Cl2 N6 O16 |
|---|---|
| Calculated formula | C22 H34 Cl2 N6 O16 |
| Title of publication | Cyclen derivatives with two trans-methylnitrophenolic pendant arms: a structural study of their copper(ii) and zinc(ii) complexes. |
| Authors of publication | Esteves, Catarina V.; Lima, Luís M P; Mateus, Pedro; Delgado, Rita; Brandão, Paula; Félix, Vítor |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 17 |
| Pages of publication | 6149 - 6160 |
| a | 8.6397 ± 0.0003 Å |
| b | 9.7922 ± 0.0004 Å |
| c | 18.6551 ± 0.0009 Å |
| α | 100.664 ± 0.003° |
| β | 99.99 ± 0.003° |
| γ | 100.033 ± 0.002° |
| Cell volume | 1492.37 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1532 |
| Weighted residual factors for all reflections included in the refinement | 0.1864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179915 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/10. |
7021069.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. |
7021069.cif |
| 86023 | 2013-05-09 | cif/ Adding structures of 7021069, 7021070, 7021071, 7021072 via cif-deposit CGI script. |
7021069.cif |
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Users of the data should acknowledge the original authors of the
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