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Information card for entry 2235843
Preview
| Coordinates | 2235843.cif |
|---|---|
| Structure factors | 2235843.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[tetra-μ-benzoato-κ^8^<i>O</i>:<i>O</i>'-dicopper(II)]- μ-[<i>N</i>-(pyridin-4-yl)nicotinamide]-κ^2^<i>N</i>:<i>N</i>'- [dibenzoato-κ^2^<i>O</i>-copper(II)]-μ-[<i>N</i>- (pyridin-4-yl)nicotinamide]-κ^2^<i>N</i>:<i>N</i>'] |
|---|---|
| Formula | C64 H48 Cu3 N6 O14 |
| Calculated formula | C64 H48 Cu3 N6 O14 |
| SMILES | [Cu]([n]1ccc(NC(=O)c2cnccc2)cc1)(OC(=O)c1ccccc1)(OC(=O)c1ccccc1)[n]1ccc(cc1)NC(=O)c1c[n](ccc1)[Cu]1234[Cu]([O]=C(O1)c1ccccc1)(OC(=[O]2)c1ccccc1)([O]=C(O3)c1ccccc1)(OC(=[O]4)c1ccccc1)[n]1cc(ccc1)C(=O)Nc1cc[n](cc1)[Cu](OC(=O)c1ccccc1)(OC(=O)c1ccccc1)[n]1ccc(cc1)NC(=O)c1c[n](ccc1)[Cu]1234[Cu]([O]=C(O1)c1ccccc1)(OC(=[O]2)c1ccccc1)([O]=C(O3)c1ccccc1)OC(=[O]4)c1ccccc1 |
| Title of publication | <i>catena</i>-Poly[[tetra-μ-benzoato-κ^8^<i>O</i>:<i>O</i>'-dicopper(II)]-μ-[<i>N</i>-(pyridin-4-yl)nicotinamide]-κ^2^<i>N</i>:<i>N</i>'-[dibenzoato-κ^2^<i>O</i>-copper(II)]-μ-[<i>N</i>-(pyridin-4-yl)nicotinamide]-κ^2^<i>N</i>:<i>N</i>'] |
| Authors of publication | Kraft, Peter E.; LaDuca, Robert L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1049 - m1050 |
| a | 8.9183 ± 0.0007 Å |
| b | 11.3348 ± 0.0009 Å |
| c | 15.5534 ± 0.0012 Å |
| α | 85.471 ± 0.001° |
| β | 75.804 ± 0.001° |
| γ | 75.007 ± 0.001° |
| Cell volume | 1472.1 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0729 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181280 (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 2/23/58. |
2235843.cif 2235843.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. |
2235843.cif 2235843.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235843.cif 2235843.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. | 2235843.cif 2235843.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235843.cif 2235843.hkl |
| 65917 | 2012-09-06 | cif/ Adding structures of 2235843 via cif-deposit CGI script. |
2235843.cif |
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