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Information card for entry 2226699
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| Coordinates | 2226699.cif |
|---|---|
| Structure factors | 2226699.hkl |
| Original IUCr paper | HTML |
| Common name | Bis(dicarbonylcyclopentadienyliron)tin dihydroxide hydrate |
|---|---|
| Chemical name | Tetracarbonyl-1κ^2^<i>C</i>,3κ^2^<i>C</i>-bis[1,3(η^5^)- cyclopentadienyl]dihydroxido-2κ^2^<i>O</i>-diirontin(2 <i>Fe—Sn</i>) monohydrate |
| Formula | C14 H14 Fe2 O7 Sn |
| Calculated formula | C14 H14 Fe2 O7 Sn |
| SMILES | C(#[O])[Fe]1234(C#[O])([cH]5[cH]1[cH]2[cH]3[cH]45)[Sn](O)(O)[Fe]1234(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45.O |
| Title of publication | Tetracarbonyl-1κ^2^<i>C</i>,3κ^2^<i>C</i>-bis[1,3(η^5^)-cyclopentadienyl]dihydroxido-2κ^2^<i>O</i>-diirontin(2 <i>Fe{—</i>Sn}) monohydrate |
| Authors of publication | Kössel, Stefanie; Wagner, Christoph; Merzweiler, Kurt |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m811 |
| a | 7.176 ± 0.0006 Å |
| b | 9.7262 ± 0.0009 Å |
| c | 12.063 ± 0.001 Å |
| α | 92.046 ± 0.007° |
| β | 90.822 ± 0.007° |
| γ | 97.56 ± 0.007° |
| Cell volume | 833.93 ± 0.13 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0224 |
| Residual factor for significantly intense reflections | 0.0193 |
| Weighted residual factors for significantly intense reflections | 0.0473 |
| Weighted residual factors for all reflections included in the refinement | 0.0484 |
| 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 |
|---|---|---|---|
| 181187 (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 2/22/66. |
2226699.cif 2226699.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226699.cif 2226699.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226699.cif 2226699.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. | 2226699.cif 2226699.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226699.cif 2226699.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226699.cif 2226699.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226699.cif |
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Users of the data should acknowledge the original authors of the
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