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Information card for entry 2232054
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| Coordinates | 2232054.cif |
|---|---|
| Structure factors | 2232054.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraaquabis(2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetato) iron(II) |
|---|---|
| Formula | C18 H20 Fe N6 O10 S2 |
| Calculated formula | C18 H20 Fe N6 O10 S2 |
| SMILES | c1cc(cc[n]1[Fe]([OH2])([n]1ccc(cc1)c1nnc(o1)SCC(=O)[O-])([OH2])([OH2])[OH2])c1nnc(o1)SCC(=O)[O-] |
| Title of publication | Tetraaquabis(2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetato)iron(II) |
| Authors of publication | Wang, Hai-Rong; Li, Guo-Ting |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | m1457 |
| a | 14.365 ± 0.003 Å |
| b | 10.709 ± 0.002 Å |
| c | 7.5709 ± 0.0015 Å |
| α | 90° |
| β | 91.45 ± 0.03° |
| γ | 90° |
| Cell volume | 1164.3 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211196 (current) | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
2232054.cif 2232054.hkl |
| 181242 | 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 2/23/20. |
2232054.cif 2232054.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. |
2232054.cif 2232054.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232054.cif 2232054.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. | 2232054.cif 2232054.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232054.cif 2232054.hkl |
| 29344 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232054 via cif-deposit CGI script. |
2232054.cif |
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Users of the data should acknowledge the original authors of the
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