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Information card for entry 2238454
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| Coordinates | 2238454.cif |
|---|---|
| Structure factors | 2238454.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquabis(3-chlorobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)copper(II) |
|---|---|
| Formula | C34 H38 Cl2 Cu N4 O7 |
| Calculated formula | C34 H38 Cl2 Cu N4 O7 |
| SMILES | C(=O)(c1cc(ccc1)Cl)O[Cu]([OH2])([n]1cccc(c1)C(=O)N(CC)CC)([n]1cc(ccc1)C(=O)N(CC)CC)OC(=O)c1cc(ccc1)Cl |
| Title of publication | Aquabis(3-chlorobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)copper(II) |
| Authors of publication | Bozkurt, Nihat; Tunç, Tuncay; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | m458 - m459 |
| a | 15.9185 ± 0.0009 Å |
| b | 19.2366 ± 0.0011 Å |
| c | 11.5535 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3537.9 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 45 |
| Hermann-Mauguin space group symbol | I b a 2 |
| Hall space group symbol | I 2 -2c |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0823 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (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 2/23/84. |
2238454.cif 2238454.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. |
2238454.cif 2238454.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238454.cif 2238454.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238454.cif 2238454.hkl |
| 88317 | 2013-09-04 | cif/ Adding structures of 2238454 via cif-deposit CGI script. |
2238454.cif |
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Users of the data should acknowledge the original authors of the
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