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Information card for entry 2236840
Preview
| Coordinates | 2236840.cif |
|---|---|
| Structure factors | 2236840.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[[μ-aqua-diaquabis(μ-furan-2,5-dicarboxylato- κ^2^<i>O</i>^2^:<i>O</i>^5^)bis(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')dicopper(II)] <i>N</i>,<i>N</i>-dimethylformamide monosolvate] |
|---|---|
| Formula | C39 H33 Cu2 N5 O14 |
| Calculated formula | C39 H33 Cu2 N5 O14 |
| SMILES | [Cu]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)c1oc(cc1)C(=O)O[Cu]1([n]2cccc3ccc4ccc[n]1c4c23)([OH2])OC(=O)c1oc(C(=O)O[Cu]2([n]3cccc4ccc5ccc[n]2c5c34)OC(=O)c2oc(cc2)C(=O)O[Cu]2([OH2])[n]3cccc4ccc5ccc[n]2c5c34)cc1)OC(=O)c1oc(cc1)C(=O)[O-].O.O=CN(C)C.O.O.O.O=CN(C)C |
| Title of publication | Poly[[μ-aqua-diaquabis(μ-furan-2,5-dicarboxylato-κ^2^<i>O</i>^2^:<i>O</i>^5^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')dicopper(II)] <i>N</i>,<i>N</i>-dimethylformamide monosolvate] |
| Authors of publication | Li, Ya-Feng; Qin, Xiao-Lin; Xu, Yue; Yuan, Yong-Peng; Gao, Wen-Yuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1484 - m1485 |
| a | 16.62 ± 0.003 Å |
| b | 11.6 ± 0.002 Å |
| c | 20.168 ± 0.004 Å |
| α | 90° |
| β | 92.41 ± 0.03° |
| γ | 90° |
| Cell volume | 3884.8 ± 1.2 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 | 0.0604 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (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 2/23/68. |
2236840.cif 2236840.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. |
2236840.cif 2236840.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236840.cif 2236840.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. | 2236840.cif 2236840.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236840.cif 2236840.hkl |
| 71091 | 2013-01-18 | cif/ Adding structures of 2236840 via cif-deposit CGI script. |
2236840.cif |
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Users of the data should acknowledge the original authors of the
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