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Information card for entry 4505727
Preview
| Coordinates | 4505727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H30 Fe N2 O4 |
|---|---|
| Calculated formula | C34 H30 Fe N2 O4 |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/c1ccncc1C)[c]1([cH]8[cH]7[cH]6[cH]51)/C=C/c1cc[nH+]cc1C.O=C(O)c1ccccc1C(=O)[O-] |
| Title of publication | Self-Assembly of Organometallic−Organic Hybrid Supramolecular Arrays from Ferrocenyl Dipyridines and Aromatic Carboxylic Acids |
| Authors of publication | Lee, In Su; Shin, Dong Mok; Chung, Young Keun |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 521 |
| a | 10.238 Å |
| b | 10.514 Å |
| c | 14.621 ± 0.001 Å |
| α | 76.225 ± 0.002° |
| β | 85.982 ± 0.002° |
| γ | 63.954 ± 0.002° |
| Cell volume | 1372.26 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0617 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for all reflections | 0.1568 |
| Weighted residual factors for significantly intense reflections | 0.1298 |
| Goodness-of-fit parameter for all reflections | 1.168 |
| Goodness-of-fit parameter for significantly intense reflections | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179593 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57. |
4505727.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. |
4505727.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. |
4505727.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505727.cif |
| 53720 | 2012-04-20 | cif/ Adding structures of 4505727 via cif-deposit CGI script. |
4505727.cif |
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