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Information card for entry 2232462
Preview
| Coordinates | 2232462.cif |
|---|---|
| Structure factors | 2232462.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(7-amino-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-4-ium) bis(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cuprate(II) dihydrate |
|---|---|
| Formula | C14 H16 Cu N10 O10 |
| Calculated formula | C14 H16 Cu N10 O10 |
| SMILES | C1(=O)O[Cu]2(OC(=O)C(=O)O2)OC1=O.c1n[n+]2c(n1)[nH]ccc2N.O.c1n[n+]2c(n1)[nH]ccc2N.O |
| Title of publication | Bis(7-amino-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-4-ium) bis(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cuprate(II) dihydrate |
| Authors of publication | Caballero, Ana B.; Castillo, Óscar; Rodríguez-Diéguez, Antonio; Salas, Juan M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1531 - m1532 |
| a | 3.6599 ± 0.0002 Å |
| b | 24.1977 ± 0.001 Å |
| c | 11.1963 ± 0.0005 Å |
| α | 90° |
| β | 92.344 ± 0.004° |
| γ | 90° |
| Cell volume | 990.73 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0615 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.0918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.908 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181246 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/24. |
2232462.cif 2232462.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232462.cif 2232462.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232462.cif 2232462.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. | 2232462.cif 2232462.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232462.cif 2232462.hkl |
| 31124 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232462 via cif-deposit CGI script. |
2232462.cif |
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Users of the data should acknowledge the original authors of the
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