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Information card for entry 2241446
Preview
| Coordinates | 2241446.cif |
|---|---|
| Structure factors | 2241446.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 0.25-Aqua(benzene-1,4-dicarboxylato-κ^2^<i>O</i>,<i>O</i>')bis(sparfloxacin-κ^2^<i>O</i>,<i>O</i>')manganese(II) dihydrate |
|---|---|
| Formula | C46 H52.5 F4 Mn N8 O12.25 |
| Calculated formula | C46 H52.5 F4 Mn N8 O12.25 |
| Title of publication | Crystal structures of [Mn(bdc)(Hspar)~2~(H~2~O)~0.25~]·2H~2~O containing MnO~6+1~ capped trigonal prisms and [Cu(Hspar)~2~](bdc)·2H~2~O containing CuO~4~ squares (Hspar = sparfloxacin and bdc = benzene-1,4-dicarboxylate) |
| Authors of publication | An, Zhe; Gao, Jing; Harrison, William T. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 96 - 101 |
| a | 13.1128 ± 0.0007 Å |
| b | 20.8621 ± 0.0012 Å |
| c | 17.6284 ± 0.001 Å |
| α | 90° |
| β | 106.725 ± 0.001° |
| γ | 90° |
| Cell volume | 4618.4 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1223 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241446.cif 2241446.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241446.cif 2241446.hkl |
| 176652 | 2016-02-17 | cif/ Updating files of 2241446, 2241447 Original log message: Adding full bibliography for 2241446--2241447.cif. |
2241446.cif 2241446.hkl |
| 176599 | 2016-02-17 | cif/ Updating files of 2241446, 2241447 Original log message: Adding full bibliography for 2241446--2241447.cif. |
2241446.cif 2241446.hkl |
| 173709 | 2016-01-09 | cif/ hkl/ Adding structures of 2241446, 2241447 via cif-deposit CGI script. |
2241446.cif 2241446.hkl |
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Users of the data should acknowledge the original authors of the
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