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Information card for entry 7111063
Preview
| Coordinates | 7111063.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C124 H116 Cl8 Fe4 N20 O13 S8 |
|---|---|
| Calculated formula | C124 H116 Cl8 Fe4 N20 O13 S8 |
| SMILES | c1(ccc2ccc3ccc4[n]5c3c2[n]1[Fe]125([N](=C4)c3c(SC)cccc3)[n]3c(/C=N/c4c(SC)cccc4)ccc4c3c3[n]1c(ccc3cc4)C=[N]2c1c(SC)cccc1)/C=N/c1ccccc1SC.N(C=O)(C)C.[O-]Cl(=O)(=O)=O.O=CN(C)C.Cl[Fe](Cl)(Cl)O[Fe](Cl)(Cl)Cl.c1(ccc2ccc3ccc4[n]5c3c2[n]1[Fe]125([N](=C4)c3c(SC)cccc3)[n]3c(ccc4ccc5ccc([n]1c5c34)C=[N]2c1c(SC)cccc1)/C=N/c1c(SC)cccc1)/C=N/c1c(SC)cccc1.N(C=O)(C)C.[O-]Cl(=O)(=O)=O.O=CN(C)C |
| Title of publication | Synthesis and structural characterisation of Fe(ii) and Cu(i) complexes of a new tetrafunctional N-donor ligand with dodecahedral or tetrahedral binding domains |
| Authors of publication | Ameerunisha, Sardar; Schneider, Jörg; Meyer, Thomas; Henkel, Gerald; Zacharias, Panthapally S.; Bill, Eckhard |
| Journal of publication | Chemical Communications |
| Year of publication | 2000 |
| Journal issue | 21 |
| Pages of publication | 2155 |
| a | 11.76 ± 0.004 Å |
| b | 21.356 ± 0.005 Å |
| c | 25.69 ± 0.008 Å |
| α | 90° |
| β | 100.66 ± 0.02° |
| γ | 90° |
| Cell volume | 6341 ± 3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| 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 | 0.0997 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1297 |
| Weighted residual factors for all reflections included in the refinement | 0.1491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180224 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/10. |
7111063.cif |
| 96201 | 2014-01-28 | cif/ Adding structures of 7111063, 7111064 via cif-deposit CGI script. |
7111063.cif |
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