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Information card for entry 2230159
Preview
| Coordinates | 2230159.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Bis(2-carboxybenzoato-κ<i>O</i>^1^)bis[1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylato-κ^2^<i>O</i>^3^,<i>O</i>^4^]manganese(II) dihydrate |
|---|---|
| Formula | C50 H50 F2 Mn N6 O16 |
| Calculated formula | C50 H50 F2 Mn N6 O16 |
| SMILES | c12cc(c(cc1n(cc1C(=O)O[Mn]3(OC(=O)c4ccccc4C(=O)O)(OC(=O)c4c(c5cc(c(cc5n(c4)C4CC4)N4CC[NH2+]CC4)F)=[O]3)([O]=c21)OC(=O)c1ccccc1C(=O)O)C1CC1)N1CC[NH2+]CC1)F.O.O |
| Title of publication | Bis(2-carboxybenzoato-κ<i>O</i>^1^)bis[1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylato-κ^2^<i>O</i>^3^,<i>O</i>^4^]manganese(II) dihydrate |
| Authors of publication | Zhang, Guang-Ju; He, Jiang-Hong; Yan, Shi-Wei; Sun, Dian-Zhen; Chen, Hai-Yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m538 - m539 |
| a | 9.451 ± 0.0019 Å |
| b | 22.042 ± 0.004 Å |
| c | 11.695 ± 0.002 Å |
| α | 90° |
| β | 98.44 ± 0.03° |
| γ | 90° |
| Cell volume | 2409.9 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0911 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1256 |
| Weighted residual factors for all reflections included in the refinement | 0.1447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176798 (current) | 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. |
2230159.cif |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2230159.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230159.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230159.cif |
| 20237 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230159 via cif-deposit CGI script. |
2230159.cif |
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