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Information card for entry 2240459
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| Coordinates | 2240459.cif |
|---|---|
| Structure factors | 2240459.hkl |
| Original IUCr paper | HTML |
| Chemical name | Trichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')iridium(III) acetonitrile disolvate |
|---|---|
| Formula | C29 H25 Cl3 Fe Ir N5 |
| Calculated formula | C29 H25 Cl3 Fe Ir N5 |
| SMILES | [Ir]12(Cl)(Cl)(Cl)[n]3c(c4[n]2cccc4)cc([c]24[Fe]56789%10%11([cH]2[cH]6[cH]7[cH]45)[cH]2[cH]9[cH]%11[cH]8[cH]%102)cc3c2[n]1cccc2.N#CC.N#CC |
| Title of publication | Crystal structure of trichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')iridium(III) acetonitrile disolvate |
| Authors of publication | Davaasuren, Bambar; Padhy, Harihara; Rothenberger, Alexander |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | m69 - m70 |
| a | 11.557 ± 0.005 Å |
| b | 21.663 ± 0.005 Å |
| c | 11.579 ± 0.005 Å |
| α | 90° |
| β | 105.974 ± 0.005° |
| γ | 90° |
| Cell volume | 2787 ± 1.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0666 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240459.cif 2240459.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240459.cif 2240459.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240459.cif 2240459.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2240459.cif 2240459.hkl |
| 132455 | 2015-02-26 | cif/ hkl/ Adding structures of 2240459 via cif-deposit CGI script. |
2240459.cif 2240459.hkl |
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Users of the data should acknowledge the original authors of the
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