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Information card for entry 4506861
Preview
| Coordinates | 4506861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | lambda- (Co(en)3)2 BDC3 x 20 H2O |
|---|---|
| Chemical name | lambda-tris-1,2-(ethylenediamino)cobalt(III)-terephthalate-eikosahydrate |
| Formula | C36 H100 Co2 N12 O32 |
| Calculated formula | C36 H60 Co2 N12 O32 |
| SMILES | C1C[NH2][Co]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.C1C[NH2][Co]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.C(=O)(c1ccc(C(=O)[O-])cc1)[O-].C(=O)(c1ccc(C(=O)[O-])cc1)[O-].C(=O)(c1ccc(C(=O)[O-])cc1)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Supramolecular Polymers with [Co(en)3]3+Cores (en = ethylenediamine) |
| Authors of publication | Liebig, Thomas J.; Ruschewitz, Uwe |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 5402 |
| a | 10.713 ± 0.0005 Å |
| b | 11.522 ± 0.0005 Å |
| c | 13.558 ± 0.0006 Å |
| α | 70.415 ± 0.004° |
| β | 85.157 ± 0.004° |
| γ | 80.418 ± 0.004° |
| Cell volume | 1553.98 ± 0.13 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0698 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.181 |
| Weighted residual factors for all reflections included in the refinement | 0.1891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176810 (current) | 2016-02-21 | cif/4 Fixing Z values and formulae |
4506861.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4506861.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506861.cif |
| 71847 | 2013-01-21 | cif/ Adding structures of 4506860, 4506861, 4506862, 4506863, 4506864 via cif-deposit CGI script. |
4506861.cif |
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Users of the data should acknowledge the original authors of the
structural data.