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Information card for entry 2019790
Preview
| Coordinates | 2019790.cif |
|---|---|
| Structure factors | 2019790.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[aquacopper(II)]-μ-aqua-μ-hydroxido-μ-terephthalato-κ^2^<i>O</i>^1^:<i>O</i>^1'^-copper(II)-μ-aqua-μ-hydroxido-μ-terephthalato-κ^2^<i>O</i>^1^:<i>O</i>^1'^-[aquacopper(II)]-μ-2,2'-bipyrimidine-κ^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^3^,<i>N</i>^3'^] tetrahydrate] |
|---|---|
| Formula | C24 H32 Cu3 N4 O18 |
| Calculated formula | C24 H32 Cu3 N4 O18 |
| SMILES | [Cu]1234([OH][Cu]5([O]=C(O1)c1ccc(cc1)C(=O)[O-])([OH2]2)([OH2])[n]1c2[n](ccc1)[Cu]16([OH][Cu]78([OH][Cu]9([O]=C(O7)c7ccc(cc7)C(=O)[O-])([OH2]8)([OH2])[n]7c(nccc7)c8nccc[n]89)([O]=C(O1)c1ccc(cc1)C(=O)[O-])[OH2]6)([OH2])[n]1c2[n]5ccc1)[OH][Cu]([O]=C(O3)c2ccc(cc2)C(=O)[O-])([OH2]4)[OH2].O.O.O.O.O.O.O.O |
| Title of publication | Mixed-ligand Mn^II^ and Cu^II^ complexes with alternating 2,2'-bipyrimidine and terephthalate bridges |
| Authors of publication | Poleti, Dejan; Rogan, Jelena; Rodić, Marko V.; Radovanović, Lidija |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| a | 6.7148 ± 0.0002 Å |
| b | 10.79 ± 0.0003 Å |
| c | 11.762 ± 0.0005 Å |
| α | 69.565 ± 0.003° |
| β | 75.167 ± 0.003° |
| γ | 81.404 ± 0.003° |
| Cell volume | 770.25 ± 0.05 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0314 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019790.cif 2019790.hkl |
| 180865 | 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 2/01/97. |
2019790.cif 2019790.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. |
2019790.cif 2019790.hkl |
| 129967 | 2015-01-18 | cif/ hkl/ Adding structures of 2019789, 2019790 via cif-deposit CGI script. |
2019790.cif 2019790.hkl |
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