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Information card for entry 1508021
Preview
| Coordinates | 1508021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | mu-4,5-diphenyimidazolato-bis(2,6-bis[1,1-bis(2-pyridyl)ethyl]pyridine)divanadium(II) tris(hexafluorophosphate) |
|---|---|
| Formula | C75 H64 F18 N13 P3 V2 |
| Calculated formula | C75 H64 F18 N13 P3 V2 |
| SMILES | [V]1234([n]5c(cccc5C(C)(c5[n]3cccc5)c3[n]4cccc3)C(C)(c3[n]1cccc3)c1[n]2cccc1)n1c[n]([V]2345[n]6c(cccc6C(C)(c6[n]4cccc6)c4[n]5cccc4)C(C)(c4[n]2cccc4)c2[n]3cccc2)c(c1c1ccccc1)c1ccccc1.N#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | High-spin ground states via electron delocalization in mixed-valence imidazolate-bridged divanadium complexes. |
| Authors of publication | Bechlars, Bettina; D'Alessandro, Deanna M; Jenkins, David M.; Iavarone, Anthony T.; Glover, Starla D.; Kubiak, Clifford P.; Long, Jeffrey R. |
| Journal of publication | Nature chemistry |
| Year of publication | 2010 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | 362 - 368 |
| a | 21.554 ± 0.002 Å |
| b | 14.9192 ± 0.0015 Å |
| c | 24.647 ± 0.003 Å |
| α | 90° |
| β | 115.805 ± 0.001° |
| γ | 90° |
| Cell volume | 7135.4 ± 1.3 Å3 |
| Cell temperature | 154 ± 2 K |
| Ambient diffraction temperature | 154 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1147 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1586 |
| Weighted residual factors for all reflections included in the refinement | 0.1831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194610 (current) | 2017-03-30 | cif/1/50/80/ (antanas@kurmis) Replacing the "?" symbol with the "-" symbol in the _chemical_name_systematic data item value in entries 1508019, 1508020, 1508021, 1508022, 1508023. |
1508021.cif |
| 176729 | 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 1. |
1508021.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508021.cif |
| 62567 | 2012-07-09 | cif/ Adding structures of 1508021 via cif-deposit CGI script. |
1508021.cif |
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