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Information card for entry 2236028
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| Coordinates | 2236028.cif |
|---|---|
| Structure factors | 2236028.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)bis(4- formylbenzoato-κ<i>O</i>^1^)zinc |
|---|---|
| Formula | C36 H42 N4 O10 Zn |
| Calculated formula | C36 H42 N4 O10 Zn |
| SMILES | c1(ccc(cc1)C=O)C(=O)O[Zn]([n]1cc(ccc1)C(=O)N(CC)CC)([n]1cc(ccc1)C(=O)N(CC)CC)(OC(=O)c1ccc(cc1)C=O)([OH2])[OH2] |
| Title of publication | Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)bis(4-formylbenzoato-κ<i>O</i>^1^)zinc |
| Authors of publication | Sertçelik, Mustafa; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1067 - m1068 |
| a | 7.1988 ± 0.0002 Å |
| b | 8.5347 ± 0.0002 Å |
| c | 15.9719 ± 0.0004 Å |
| α | 85.435 ± 0.003° |
| β | 78.01 ± 0.003° |
| γ | 67.846 ± 0.002° |
| Cell volume | 889.03 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0286 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.071 |
| Weighted residual factors for all reflections included in the refinement | 0.0809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.163 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181282 (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 2/23/60. |
2236028.cif 2236028.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. |
2236028.cif 2236028.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236028.cif 2236028.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. | 2236028.cif 2236028.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2236028.cif 2236028.hkl |
| 66116 | 2012-09-06 | cif/ Adding structures of 2236028 via cif-deposit CGI script. |
2236028.cif |
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Users of the data should acknowledge the original authors of the
structural data.