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Information card for entry 2104681
Preview
| Coordinates | 2104681.cif |
|---|---|
| Structure factors | 2104681.hkl |
| Original IUCr paper | HTML |
| Formula | C24 H17.2 Fe Na2 O4.6 |
|---|---|
| Calculated formula | C24 H17.2 Fe Na2 O4.6 |
| SMILES | C([O-])(=O)c1ccc(cc1)[c]12[Fe]3456789([cH]1[cH]5[cH]6[cH]27)[c]1([cH]8[cH]9[cH]3[cH]41)c1ccc(cc1)C([O-])=O.O.[Na+].[Na+] |
| Title of publication | 1,1'-Fc(4-C~6~H~4~CO~2~Et)~2~ and its unusual salt derivative with <i>Z</i>' = 5, <i>catena</i>-[Na^+^]~2~[1,1'-Fc(4-C~6~H~4~CO~2~^{-^})~2~]·0.6H~2~O [1,1'-Fc = (η^5^-(C~5~H~4~)~2~Fe] |
| Authors of publication | Gallagher, John F.; Alley, Steven; Brosnan, Marianne; Lough, Alan J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 2 |
| Pages of publication | 196 - 205 |
| a | 36.4368 ± 0.001 Å |
| b | 11.5998 ± 0.0004 Å |
| c | 45.8014 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 19358.4 ± 1 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.2296 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MolybdenumKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283803 (current) | 2023-05-16 | cif/2: Fixing some Z values and formulae |
2104681.cif 2104681.hkl |
| 180905 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/46. |
2104681.cif 2104681.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104681.cif 2104681.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104681.cif 2104681.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. | 2104681.cif 2104681.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104681.cif 2104681.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2104681.cif 2104681.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2104681.cif 2104681.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2104681.cif |
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