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Information card for entry 4506940
Preview
| Coordinates | 4506940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H52 Cu2 N4 O20 P4 |
|---|---|
| Calculated formula | C40 H48 Cu2 N4 O20 P4 |
| SMILES | c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]14([OH2])[O]=P(O)(O[Cu]2([n]3cccc4ccc5ccc[n]2c5c34)([OH2])[O]=P(O)(O1)Cc1ccc(CP(=O)(O)[O-])cc1)Cc1ccc(cc1)CP(=O)([O-])O.O.O.O.O.O.O |
| Title of publication | Mechanistic Aspects for the Formation of Copper Dimer Bridged by Phosphonic Acid and Extending Its Dimensionality by Organic and Inorganic Linkers: Synthesis, Structural Characterization, Magnetic Properties, and Theoretical Studies |
| Authors of publication | Tripuramallu, Bharat Kumar; Mukherjee, Sandip; Das, Samar K. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 5579 |
| a | 7.434 ± 0.0008 Å |
| b | 11.6079 ± 0.0013 Å |
| c | 13.8609 ± 0.0016 Å |
| α | 99.406 ± 0.002° |
| β | 92.522 ± 0.002° |
| γ | 97.815 ± 0.002° |
| Cell volume | 1166.4 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0316 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.0847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179605 (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 4/50/69. |
4506940.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506940.cif |
| 71899 | 2013-01-21 | cif/ Adding structures of 4506938, 4506939, 4506940, 4506941, 4506942, 4506943 via cif-deposit CGI script. |
4506940.cif |
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Users of the data should acknowledge the original authors of the
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