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Information card for entry 2232248
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| Coordinates | 2232248.cif |
|---|---|
| Structure factors | 2232248.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hexakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)iron(II) sulfate‒ 1<i>H</i>-imidazole (1/2) |
|---|---|
| Formula | C24 H32 Fe N16 O4 S |
| Calculated formula | C24 H32 Fe N16 O4 S |
| SMILES | c1c[nH]c[n]1[Fe]([n]1cc[nH]c1)([n]1cc[nH]c1)([n]1cc[nH]c1)([n]1cc[nH]c1)[n]1cc[nH]c1.c1c[nH]cn1.c1c[nH]cn1.[O-]S(=O)(=O)[O-] |
| Title of publication | Hexakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)iron(II) sulfate‒1<i>H</i>-imidazole (1/2) |
| Authors of publication | Nistor, Alexandra; Shova, Sergiu; Cazacu, Maria; Lazar, Alina |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1600 - m1601 |
| a | 15.4091 ± 0.0008 Å |
| b | 15.4436 ± 0.0007 Å |
| c | 15.9883 ± 0.0011 Å |
| α | 69.813 ± 0.005° |
| β | 69.949 ± 0.005° |
| γ | 73.214 ± 0.004° |
| Cell volume | 3291.3 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1423 |
| Residual factor for significantly intense reflections | 0.0646 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.853 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181244 (current) | 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 2/23/22. |
2232248.cif 2232248.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. |
2232248.cif 2232248.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232248.cif 2232248.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. | 2232248.cif 2232248.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232248.cif 2232248.hkl |
| 30901 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232248 via cif-deposit CGI script. |
2232248.cif |
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Users of the data should acknowledge the original authors of the
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