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Information card for entry 2232363
Preview
| Coordinates | 2232363.cif |
|---|---|
| Structure factors | 2232363.hkl |
| Original IUCr paper | HTML |
| Chemical name | μ-Oxido-bis[bis(phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato- κ<i>O</i>)iron(III)] octahydrate |
|---|---|
| Formula | C48 H48 Fe2 N8 O17 S2 |
| Calculated formula | C48 H48 Fe2 N8 O17 S2 |
| SMILES | c1ccc2c3[n]1[Fe]1([n]4cccc(c34)cc2)([n]2cccc3c2c2[n]1cccc2cc3)(O[Fe]12([n]3cccc4c3c3c(ccc[n]13)cc4)([n]1cccc3c1c1[n]2cccc1cc3)OS(=O)(=O)[O-])OS(=O)(=O)[O-].O.O.O.O.O.O.O.O |
| Title of publication | μ-Oxido-bis[bis(phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-κ<i>O</i>)iron(III)] octahydrate |
| Authors of publication | Zhang, JingYa; Wang, Ling; Liu, Yanju |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1568 - m1569 |
| a | 21.589 ± 0.015 Å |
| b | 14.181 ± 0.01 Å |
| c | 16.5 ± 0.012 Å |
| α | 90° |
| β | 97.289 ± 0.009° |
| γ | 90° |
| Cell volume | 5011 ± 6 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0538 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181245 (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 2/23/23. |
2232363.cif 2232363.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. |
2232363.cif 2232363.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232363.cif 2232363.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. | 2232363.cif 2232363.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232363.cif 2232363.hkl |
| 31018 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232363 via cif-deposit CGI script. |
2232363.cif |
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Users of the data should acknowledge the original authors of the
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