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Information card for entry 2018171
Preview
| Coordinates | 2018171.cif |
|---|---|
| Structure factors | 2018171.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraaquabis(2,6-diamine-7<i>H</i>-purine-κ<i>N</i>^9^)cobalt(II) benzene-1,2,4,5-tetracarboxylate tetrahydrate |
|---|---|
| Formula | C20 H32 Co N12 O16 |
| Calculated formula | C20 H32 Co N12 O16 |
| SMILES | c1(cc(C(=O)[O-])c(cc1C(=O)[O-])C(=O)[O-])C(=O)[O-].c1[n](c2c(c(nc([nH+]2)N)N)[nH]1)[Co]([OH2])([OH2])([n]1c[nH]c2c(nc([nH+]c12)N)N)([OH2])[OH2].O.O.O.O |
| Title of publication | Tetraaquabis(2,6-diamine-7<i>H</i>-purine-κ<i>N</i>^9^)cobalt(II) benzene-1,2,4,5-tetracarboxylate tetrahydrate |
| Authors of publication | Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m275 - m278 |
| a | 7.573 ± 0.0003 Å |
| b | 11.9386 ± 0.0004 Å |
| c | 15.6694 ± 0.0006 Å |
| α | 91.026 ± 0.001° |
| β | 94.732 ± 0.001° |
| γ | 92.794 ± 0.001° |
| Cell volume | 1409.84 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0386 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
2018171.cif 2018171.hkl |
| 180850 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/81. |
2018171.cif 2018171.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018171.cif 2018171.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018171.cif 2018171.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018171.cif 2018171.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2018171.cif 2018171.hkl |
| 26891 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2018171 via cif-deposit CGI script. |
2018171.cif |
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