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Information card for entry 2231740
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| Coordinates | 2231740.cif |
|---|---|
| Structure factors | 2231740.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(4-bromobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>- diethylnicotinamide-κ<i>N</i>^1^)manganese(II) |
|---|---|
| Formula | C34 H40 Br2 Mn N4 O8 |
| Calculated formula | C34 H40 Br2 Mn N4 O8 |
| SMILES | c1(ccc(C(=O)O[Mn]([n]2cccc(c2)C(=O)N(CC)CC)([n]2cccc(c2)C(=O)N(CC)CC)(OC(=O)c2ccc(cc2)Br)([OH2])[OH2])cc1)Br |
| Title of publication | Diaquabis(4-bromobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)manganese(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 | 9 |
| Pages of publication | m1209 - m1210 |
| a | 7.2939 ± 0.0002 Å |
| b | 8.513 ± 0.0002 Å |
| c | 16.1252 ± 0.0004 Å |
| α | 83.97 ± 0.003° |
| β | 79.529 ± 0.003° |
| γ | 68.031 ± 0.002° |
| Cell volume | 912.34 ± 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 | 0.0306 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.069 |
| Weighted residual factors for all reflections included in the refinement | 0.0727 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181239 (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 2/23/17. |
2231740.cif 2231740.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. |
2231740.cif 2231740.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231740.cif 2231740.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. | 2231740.cif 2231740.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231740.cif 2231740.hkl |
| 27879 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231740 via cif-deposit CGI script. |
2231740.cif |
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Users of the data should acknowledge the original authors of the
structural data.