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Information card for entry 7009361
Preview
| Coordinates | 7009361.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | tetraaquatris(chloranilato)diiron(III) tetrahydrate |
|---|---|
| Formula | C18 H16 Cl6 Fe2 O20 |
| Calculated formula | C18 H8 Cl6 Fe2 O20 |
| SMILES | C12C(=[O][Fe]3(O1)(OC1=C(C(=O)C(=O)C(=C1O3)Cl)Cl)([OH2])[OH2])C(=C1C(C=2Cl)=[O][Fe]2(O1)(OC1=C(C(=O)C(=O)C(=C1O2)Cl)Cl)([OH2])[OH2])Cl.O.O.O.O |
| Title of publication | X-Ray diffraction and magnetic studies on a series of isostructural divalent metal chloranilates with zigzag polymeric chain structures and on a dinuclear iron(III) chloranilate † |
| Authors of publication | Abrahams, Brendan F.; Lu, Kevin D.; Moubaraki, Boujemaa; Murray, Keith S.; Robson, Richard |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 11 |
| Pages of publication | 1793 |
| a | 6.909 ± 0.002 Å |
| b | 9.894 ± 0.004 Å |
| c | 11.391 ± 0.003 Å |
| α | 74.91 ± 0.02° |
| β | 78.45 ± 0.02° |
| γ | 75.59 ± 0.03° |
| Cell volume | 720.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.054 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1204 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179797 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/93. |
7009361.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7009361.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7009361.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7009361.cif |
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