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Information card for entry 2018074
Preview
| Coordinates | 2018074.cif |
|---|---|
| Structure factors | 2018074.hkl |
| Original IUCr paper | HTML |
| Common name | ferric sulfate trihydrate |
|---|---|
| Chemical name | diiron(III) trisulfate trihydrate |
| Formula | Fe2 H6 O15 S3 |
| Calculated formula | Fe2 H6 O15 S3 |
| SMILES | [Fe]12([OH2])([OH2])OS(=O)(=O)O[Fe]3([OH2])(OS(=[O]4)(=O)O1)OS(=O)(=O)O[Fe]15([OH2])([OH2])OS(=[O]3)(=[O]3)O[Fe]46([OH2])(OS(=O)(=O)O1)OS(=O)(=[O]2)O[Fe]12([OH2])([OH2])OS(=O)(=O)O[Fe]34([OH2])(OS(=[O]5)(=[O]3)O1)OS(=O)(=O)O[Fe]1([OH2])([OH2])OS(=[O]4)(=[O]6)O[Fe]3([OH2])(OS(=O)(=O)O1)OS(=O)(O2)=O |
| Title of publication | Synthetic ferric sulfate trihydrate, Fe~2~(SO~4~)~3~·3H~2~O, a new ferric sulfate salt |
| Authors of publication | Xu, Wenqian; Parise, John B. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | i30 - i32 |
| a | 11.281 ± 0.003 Å |
| b | 6.336 ± 0.002 Å |
| c | 16.278 ± 0.005 Å |
| α | 90° |
| β | 102.676 ± 0.008° |
| γ | 90° |
| Cell volume | 1135.1 ± 0.6 Å3 |
| Cell temperature | 298 ± 1 K |
| Ambient diffraction temperature | 298 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.0356 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
2018074.cif 2018074.hkl |
| 180849 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/80. |
2018074.cif 2018074.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018074.cif 2018074.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018074.cif 2018074.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. | 2018074.cif 2018074.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018074.cif 2018074.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018074.cif 2018074.hkl |
| 20193 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018074 via cif-deposit CGI script. |
2018074.cif |
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