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Information card for entry 2228408
Preview
| Coordinates | 2228408.cif |
|---|---|
| Structure factors | 2228408.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua(4-nitrophthalato-κ<i>O</i>^1^)bis[2-(1<i>H</i>-pyrazol-3-yl- κ<i>N</i>^2^)pyridine-κ<i>N</i>]manganese(II) hemihydrate |
|---|---|
| Formula | C24 H20 Mn N7 O7.5 |
| Calculated formula | C24 H19 Mn N7 O7.5 |
| SMILES | c1cc2c3cccc[n]3[Mn]3([n]2[nH]1)([n]1c(cc[nH]1)c1cccc[n]31)(OC(=O)c1ccc(cc1C(=O)[O-])N(=O)=O)[OH2].O |
| Title of publication | Aqua(4-nitrophthalato-κ<i>O</i>^1^)bis[2-(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>^2^)pyridine-κ<i>N</i>]manganese(II) hemihydrate |
| Authors of publication | Ni, Lei; Zhao, Ji-Li; Wei, Hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1550 |
| a | 10.5996 ± 0.0007 Å |
| b | 11.2654 ± 0.0007 Å |
| c | 11.9493 ± 0.0007 Å |
| α | 96.275 ± 0.002° |
| β | 112.485 ± 0.002° |
| γ | 96.902 ± 0.002° |
| Cell volume | 1289.94 ± 0.14 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181205 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/84. |
2228408.cif 2228408.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2228408.cif 2228408.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228408.cif 2228408.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. | 2228408.cif 2228408.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228408.cif 2228408.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228408.cif 2228408.hkl |
| 5784 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228402, 2228403, 2228404, 2228405, 2228406, 2228407, 2228408, 2228409, 2228410, 2228411 via cif-deposit CGI script. |
2228408.cif |
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Users of the data should acknowledge the original authors of the
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