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Information card for entry 4322127
Preview
| Coordinates | 4322127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H46 Fe2 N4 S4 |
|---|---|
| Calculated formula | C42 H46 Fe2 N4 S4 |
| SMILES | C1[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)C=NCCSCc2cc(CSCCN=1)c1cc2CSCCN=C[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)C=NCCSC1 |
| Title of publication | Bis-macrocyclic Ligands with Two Ferrocenyl End Groups, and Their Tetranuclear Dicopper(I) Compounds |
| Authors of publication | Peter Comba; Jürgen Ensling; Philipp Gütlich; Andreas Kühner; Alexander Peters; Hans Pritzkow |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Pages of publication | 3316 - 3320 |
| a | 9.525 ± 0.005 Å |
| b | 9.071 ± 0.004 Å |
| c | 22.841 ± 0.011 Å |
| α | 90° |
| β | 95.75 ± 0.04° |
| γ | 90° |
| Cell volume | 1963.6 ± 1.7 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1103 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4322127.cif |
| 179324 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/21. |
4322127.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4322127.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4322127.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4322127.cif |
| 20376 | 2011-06-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4322127 via cif-deposit CGI script. |
4322127.cif |
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