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Information card for entry 2240482
Preview
| Coordinates | 2240482.cif |
|---|---|
| Structure factors | 2240482.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ-hydroxido-bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)] naphthalene-2,6-dicarboxylate hexahydrate |
|---|---|
| Formula | C36 H40 Cu2 N4 O14 |
| Calculated formula | C36 H40 Cu2 N4 O14 |
| SMILES | c1(ccc2c(c1)ccc(c2)C(=O)[O-])C(=O)[O-].c1ccc2c3[n]1[Cu]1([n]4cccc(c34)cc2)([OH2])[OH][Cu]2([n]3cccc4ccc5ccc[n]2c5c34)([OH]1)[OH2].O.O.O.O.O.O |
| Title of publication | Crystal structure of di-μ-hydroxido-bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)] naphthalene-2,6-dicarboxylate hexahydrate |
| Authors of publication | Arias-Zárate, Daniela; Ballesteros-Rivas, María Fernanda; Toscano, Rubén A.; Valdés-Martínez, Jesús |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 360 - 362 |
| a | 9.3626 ± 0.0016 Å |
| b | 10.5812 ± 0.0018 Å |
| c | 18.648 ± 0.003 Å |
| α | 90° |
| β | 100.961 ± 0.003° |
| γ | 90° |
| Cell volume | 1813.7 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0592 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0871 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240482.cif 2240482.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240482.cif 2240482.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240482.cif 2240482.hkl |
| 134003 | 2015-03-18 | cif/ hkl/ Adding structures of 2240482 via cif-deposit CGI script. |
2240482.cif 2240482.hkl |
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