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Information card for entry 7022017
Preview
| Coordinates | 7022017.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H48 Cl6 Cu2 N10 O8 |
|---|---|
| Calculated formula | C38 H48 Cl6 Cu2 N10 O8 |
| SMILES | C(c1ccc(cc1)Cl)[N]12Cn3[n]([Cu]42([n]2n(C1)c(cc2C)C)[Cl][Cu]12([N](Cc5ccc(cc5)Cl)(Cn5c(cc([n]15)C)C)Cn1[n]2c(cc1C)C)[Cl]4)c(C)cc3C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Air oxygenation chemistry of 4-TBC catalyzed by chloro bridged dinuclear copper(II) complexes of pyrazole based tridentate ligands: synthesis, structure, magnetic and computational studies. |
| Authors of publication | Banerjee, Ishita; Samanta, Pabitra Narayan; Das, Kalyan Kumar; Ababei, Rodica; Kalisz, Marguerite; Girard, Adrien; Mathonière, Corine; Nethaji, M.; Clérac, Rodolphe; Ali, Mahammad |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 5 |
| Pages of publication | 1879 - 1892 |
| a | 9.1275 ± 0.0012 Å |
| b | 10.1836 ± 0.0014 Å |
| c | 13.1067 ± 0.0018 Å |
| α | 75.73 ± 0.002° |
| β | 73.331 ± 0.002° |
| γ | 89.528 ± 0.002° |
| Cell volume | 1128.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0364 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.695 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179925 (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 7/02/20. |
7022017.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. |
7022017.cif |
| 89946 | 2013-11-17 | cif/ Adding structures of 7022016, 7022017, 7022018, 7022019 via cif-deposit CGI script. |
7022017.cif |
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Users of the data should acknowledge the original authors of the
structural data.