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Information card for entry 3500001
Preview
| Coordinates | 3500001.cif |
|---|---|
| Structure factors | 3500001.hkl |
| Formula | C18 H38 Fe N8 O18 |
|---|---|
| Calculated formula | C18 H38 Fe N8 O18 |
| SMILES | [OH2][Fe]([OH2])([OH2])([OH2])([OH2])[OH2].[O-]C(=O)Cn1c2C(=O)N(C)C(=O)N(c2nc1)C.[O-]C(=O)Cn1c2C(=O)N(C)C(=O)N(c2nc1)C.O.O.O.O |
| Authors of publication | Miguel Quirós; Juan M. Salas |
| Journal of publication | Personal communication to COD |
| Year of publication | 2011 |
| a | 8.172 ± 0.001 Å |
| b | 9.1441 ± 0.0006 Å |
| c | 11.945 ± 0.002 Å |
| α | 105.26 ± 0.01° |
| β | 95.1 ± 0.01° |
| γ | 115.58 ± 0.01° |
| Cell volume | 755.39 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1315 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.596 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181860 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7. |
3500001.cif 3500001.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
3500001.cif 3500001.hkl |
| 176722 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3. |
3500001.cif 3500001.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. | 3500001.cif 3500001.hkl |
| 56608 | 2012-05-14 | smi/4 Adding a set of miscellaneous SMILES. |
3500001.cif 3500001.hkl |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
3500001.cif |
| 22753 | 2011-07-14 | ../uploads/cif-deposit/cod/cif Adding structures of 3500001 via cif-deposit CGI script. |
3500001.cif |
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Users of the data should acknowledge the original authors of the
structural data.