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Information card for entry 2235206
Preview
| Coordinates | 2235206.cif |
|---|---|
| Structure factors | 2235206.hkl |
| Original IUCr paper | HTML |
| Chemical name | [(Pyridine-2,6-dicarboxylato)copper(II)]-μ-(pyridine-2,6-dicarboxylato)- [bis(ethylenediamine)copper(II)]-μ-(pyridine-2,6-dicarboxylato)-[(pyridine- 2,6-dicarboxylato)copper(II)] ethylenediamine monosolvate tetrahydrate |
|---|---|
| Formula | C34 H46 Cu3 N10 O20 |
| Calculated formula | C34 H46 Cu3 N10 O20 |
| SMILES | C1(=O)c2cccc3C(=O)O[Cu]45([n]23)([n]2c(C(=O)O4)cccc2C(=O)O5)O1.[NH2]1CC[NH2][Cu]21[NH2]CC[NH2]2.[NH3+]CC[NH3+].O.O.C1(=O)c2cccc3C(=O)O[Cu]45([n]23)([n]2c(C(=O)O4)cccc2C(=O)O5)O1.O.O |
| Title of publication | [(Pyridine-2,6-dicarboxylato)copper(II)]-μ-(pyridine-2,6-dicarboxylato)-[bis(ethylenediamine)copper(II)]-μ-(pyridine-2,6-dicarboxylato)-[(pyridine-2,6-dicarboxylato)copper(II)] ethylenediamine monosolvate tetrahydrate |
| Authors of publication | Shokooh Saljooghi, Amir; Amiri Rudbari, Hadi; Nicolò, Francesco; Zahmati, Maliheh; Delavar Mendi, Fatemeh |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m830 - m831 |
| a | 8.152 ± 0.002 Å |
| b | 20.538 ± 0.005 Å |
| c | 12.736 ± 0.003 Å |
| α | 90° |
| β | 93.44 ± 0.02° |
| γ | 90° |
| Cell volume | 2128.5 ± 0.9 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181274 (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 2/23/52. |
2235206.cif 2235206.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. |
2235206.cif 2235206.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235206.cif 2235206.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. | 2235206.cif 2235206.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235206.cif 2235206.hkl |
| 61886 | 2012-07-05 | cif/ Adding structures of 2235206 via cif-deposit CGI script. |
2235206.cif |
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Users of the data should acknowledge the original authors of the
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