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Information card for entry 2233113
Preview
| Coordinates | 2233113.cif |
|---|---|
| Structure factors | 2233113.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquabis(4-fluorobenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)copper(II) nicotinamide hemisolvate trihydrate |
|---|---|
| Formula | C29 H31 Cu F2 N5 O10.5 |
| Calculated formula | C29 H31 Cu F2 N5 O10.5 |
| SMILES | [Cu](OC(=O)c1ccc(F)cc1)(OC(=O)c1ccc(F)cc1)([n]1cccc(c1)C(=O)N)[n]1cccc(c1)C(=O)N.[Cu](OC(=O)c1ccc(F)cc1)(OC(=O)c1ccc(F)cc1)([n]1cccc(c1)C(=O)N)[n]1cccc(c1)C(=O)N.O.O.O=C(N)c1cccnc1.O.O.O.O.O.O |
| Title of publication | Aquabis(4-fluorobenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)copper(II) nicotinamide hemisolvate trihydrate |
| Authors of publication | Necefoğlu, Hacali; Özbek, Füreya Elif; Öztürk, Vijdan; Adıgüzel, Vedat; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | m52 - m53 |
| a | 18.4108 ± 0.0004 Å |
| b | 14.8908 ± 0.0003 Å |
| c | 22.8569 ± 0.0005 Å |
| α | 90° |
| β | 105.247 ± 0.003° |
| γ | 90° |
| Cell volume | 6045.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.092 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1482 |
| Weighted residual factors for all reflections included in the refinement | 0.1596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181253 (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 2/23/31. |
2233113.cif 2233113.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. |
2233113.cif 2233113.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233113.cif 2233113.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. | 2233113.cif 2233113.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233113.cif 2233113.hkl |
| 32167 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233113 via cif-deposit CGI script. |
2233113.cif |
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Users of the data should acknowledge the original authors of the
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