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Information card for entry 4331393
Preview
| Coordinates | 4331393.cif |
|---|---|
| Structure factors | 4331393.hkl |
| Original paper (by DOI) | HTML |
| Formula | C57 H76 N24 Ni2 O13 |
|---|---|
| Calculated formula | C57 H76 N24 Ni2 O13 |
| SMILES | [Ni]123([n]4n([Ni]5(n6[n]1nc1N(C)C(=O)N(C)C(=O)c61)([n]1n2c2c(n1)N(C)C(=O)N(C)C2=O)([NH](Cc1ccccc1)CC[NH]5Cc1ccccc1)[OH2])c1c(n4)N(C)C(=O)N(C)C1=O)([NH](Cc1ccccc1)CC[NH]3Cc1ccccc1)[OH2].[n-]1nnc2N(C)C(=O)N(C)C(=O)c12.O.O.OC |
| Title of publication | Structure of the first dinuclear Ni(II) complex with an azapurine derivative (the anionic form of 4,6-dimethyl-1,2,3-triazolo[4,5-d]pyrimidin-5,7-dione) |
| Authors of publication | Carmen R. Maldonado; Miguel Quirós; Juan M. Salas; Duane Choquesillo-Lazarte |
| Journal of publication | Inorganic Chemistry Communications |
| Year of publication | 2010 |
| Journal volume | 13 |
| Pages of publication | 1081 - 1084 |
| a | 12.1449 ± 0.0006 Å |
| b | 23.93 ± 0.0012 Å |
| c | 22.425 ± 0.0011 Å |
| α | 90° |
| β | 102.462 ± 0.002° |
| γ | 90° |
| Cell volume | 6363.8 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0897 |
| Residual factor for significantly intense reflections | 0.0884 |
| Weighted residual factors for significantly intense reflections | 0.2317 |
| Weighted residual factors for all reflections included in the refinement | 0.234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.194 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181932 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/33. |
4331393.cif 4331393.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4331393.cif 4331393.hkl |
| 179416 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/13. |
4331393.cif 4331393.hkl |
| 120109 | 2014-07-12 | Adding DOIs to range 4/33 structures. | 4331393.cif 4331393.hkl |
| 82093 | 2013-04-22 | cif/ hkl/ Adding structures of 4331393 via cif-deposit CGI script. |
4331393.cif 4331393.hkl |
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Users of the data should acknowledge the original authors of the
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