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Information card for entry 2227353
Preview
| Coordinates | 2227353.cif |
|---|---|
| Structure factors | 2227353.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ-hydroxido-bis[aqua(pyridine-2,6-dicarboxylato)iron(III)] monohydrate |
|---|---|
| Formula | C14 H14 Fe2 N2 O13 |
| Calculated formula | C14 H14 Fe2 N2 O13 |
| SMILES | [Fe]123([OH][Fe]45([OH]1)(OC(=O)c1[n]5c(ccc1)C(=O)O4)[OH2])(OC(=O)c1[n]3c(ccc1)C(=O)O2)[OH2].O |
| Title of publication | Di-μ-hydroxido-bis[aqua(pyridine-2,6-dicarboxylato)iron(III)] monohydrate |
| Authors of publication | Eshtiagh-Hosseini, Hossein; Alfi, Nafiseh; Mirzaei, Masoud; Fanwick, Philip; Fanwick, Phillip E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1450 |
| a | 11.4786 ± 0.0011 Å |
| b | 21.708 ± 0.0016 Å |
| c | 7.3291 ± 0.0006 Å |
| α | 90° |
| β | 90.099 ± 0.007° |
| γ | 90° |
| Cell volume | 1826.2 ± 0.3 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 K |
| Number of distinct elements | 5 |
| 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 | 0.059 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.149 |
| Weighted residual factors for all reflections included in the refinement | 0.153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CU-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181194 (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 2/22/73. |
2227353.cif 2227353.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. |
2227353.cif 2227353.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227353.cif 2227353.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. | 2227353.cif 2227353.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227353.cif 2227353.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227353.cif 2227353.hkl |
| 4390 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227353 via cif-deposit CGI script. |
2227353.cif |
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Users of the data should acknowledge the original authors of the
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