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Information card for entry 4109116
Preview
| Coordinates | 4109116.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | KS-108-03 |
|---|---|
| Formula | C44 H39 B4 Cl2 Co2 F16 N9 O4 |
| Calculated formula | C42 H36 Cl2 Co2 N8 O4 |
| SMILES | c1[n]2c(C[N]34Cc5[n](cccc5)[Co]524([n]2ccccc2C3)Oc2c(O5)c(c3O[Co]456([n]7ccccc7C[N]6(Cc6[n]4cccc6)Cc4[n]5cccc4)Oc3c2Cl)Cl)ccc1 |
| Title of publication | Synthesis, Structure, and Magnetic Properties of Valence Ambiguous Dinuclear Antiferromagnetically Coupled Cobalt and Ferromagnetically Coupled Iron Complexes Containing the Chloranilate(2-) and the Significantly Stronger Coupling Chloranilate(.3-) Radical Trianion |
| Authors of publication | Kil Sik Min; Antonio G. DiPasquale; James A. Golen; Arnold L. Rheingold; Joel S. Miller |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 2360 - 2368 |
| a | 9.005 ± 0.002 Å |
| b | 10.239 ± 0.002 Å |
| c | 14.93 ± 0.004 Å |
| α | 88.531 ± 0.004° |
| β | 79.184 ± 0.004° |
| γ | 77.1 ± 0.004° |
| Cell volume | 1317.8 ± 0.5 Å3 |
| Cell temperature | 208 ± 2 K |
| Ambient diffraction temperature | 208 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0805 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.1465 |
| Weighted residual factors for all reflections included in the refinement | 0.1534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204147 (current) | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4109116.cif |
| 178837 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91. |
4109116.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109116.cif |
| 57870 | 2012-05-23 | cif/ Adding structures of 4109116 via cif-deposit CGI script. |
4109116.cif |
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Users of the data should acknowledge the original authors of the
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