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Information card for entry 2231057
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| Coordinates | 2231057.cif |
|---|---|
| Structure factors | 2231057.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(<i>N</i>,<i>N</i>'-diethylnicotinamide-κ<i>N</i>^1^)bis(4- fluorobenzoato-κ<i>O</i>)copper(II) |
|---|---|
| Formula | C34 H40 Cu F2 N4 O8 |
| Calculated formula | C34 H40 Cu F2 N4 O8 |
| SMILES | [Cu]([n]1cccc(c1)C(=O)N(CC)CC)([n]1cccc(c1)C(=O)N(CC)CC)(OC(=O)c1ccc(cc1)F)(OC(=O)c1ccc(cc1)F)([OH2])[OH2] |
| Title of publication | Diaquabis(<i>N</i>,<i>N</i>'-diethylnicotinamide-κ<i>N</i>^1^)bis(4-fluorobenzoato-κ<i>O</i>)copper(II) |
| Authors of publication | Necefoğlu, Hacali; Özbek, Füreya Elif; Öztürk, Vijdan; Adıgüzel, Vedat; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1164 - m1165 |
| a | 7.4802 ± 0.0002 Å |
| b | 8.6753 ± 0.0002 Å |
| c | 14.6695 ± 0.0004 Å |
| α | 77.164 ± 0.003° |
| β | 84.723 ± 0.004° |
| γ | 65.151 ± 0.002° |
| Cell volume | 842.23 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.0987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (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 2/23/10. |
2231057.cif 2231057.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. |
2231057.cif 2231057.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231057.cif 2231057.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. | 2231057.cif 2231057.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231057.cif 2231057.hkl |
| 26949 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231057 via cif-deposit CGI script. |
2231057.cif |
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Users of the data should acknowledge the original authors of the
structural data.