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Information card for entry 2231174
Preview
| Coordinates | 2231174.cif |
|---|---|
| Structure factors | 2231174.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine- κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')zinc acetonitrile monosolvate |
|---|---|
| Formula | C27 H22 Cl2 Fe N4 Zn |
| Calculated formula | C27 H22 Cl2 Fe N4 Zn |
| SMILES | [Fe]12345678([c]9(c%10cc%11[n]%12[Zn](Cl)(Cl)([n]%13ccccc%11%13)[n]%11c(c%12c%10)cccc%11)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.N#CC |
| Title of publication | Dichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')zinc acetonitrile monosolvate |
| Authors of publication | Tang, Si-Ping; Feng, Yong-Lan; Kuang, Dai-Zhi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1017 |
| a | 13.799 ± 0.002 Å |
| b | 12.998 ± 0.002 Å |
| c | 14.594 ± 0.002 Å |
| α | 90° |
| β | 104.514 ± 0.004° |
| γ | 90° |
| Cell volume | 2534 ± 0.6 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0842 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181233 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/11. |
2231174.cif 2231174.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231174.cif 2231174.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231174.cif 2231174.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231174.cif 2231174.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231174.cif 2231174.hkl |
| 27082 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231174 via cif-deposit CGI script. |
2231174.cif |
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Users of the data should acknowledge the original authors of the
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