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Information card for entry 2234780
Preview
| Coordinates | 2234780.cif |
|---|---|
| Structure factors | 2234780.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')tetrakis(thiocyanato- κ<i>N</i>)chromate(III)] acetonitrile trisolvate monohydrate |
|---|---|
| Formula | C74 H51 Cr2 Fe N21 O S8 |
| Calculated formula | C74 H51 Cr2 Fe N21 O S8 |
| SMILES | [Cr]1(N=C=S)(N=C=S)(N=C=S)(N=C=S)[n]2cccc3c2c2[n]1cccc2cc3.[Cr]1(N=C=S)(N=C=S)(N=C=S)(N=C=S)[n]2cccc3c2c2[n]1cccc2cc3.[Fe]123([n]4cccc5c4c4[n]1cccc4cc5)([n]1cccc4c1c1[n]2cccc1cc4)[n]1cccc2c1c1[n]3cccc1cc2.N#CC.C(#N)C.N#CC.O |
| Title of publication | Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')tetrakis(thiocyanato-κ<i>N</i>)chromate(III)] acetonitrile trisolvate monohydrate |
| Authors of publication | Semenaka, Valentyna V.; Nesterova, Oksana V.; Kokozay, Volodymyr N.; Bon, Volodymyr V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m531 - m532 |
| a | 12.641 ± 0.002 Å |
| b | 16.681 ± 0.003 Å |
| c | 20.692 ± 0.004 Å |
| α | 111.514 ± 0.005° |
| β | 107.291 ± 0.006° |
| γ | 92.231 ± 0.005° |
| Cell volume | 3821.6 ± 1.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1148 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234780.cif 2234780.hkl |
| 181269 | 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 2/23/47. |
2234780.cif 2234780.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. |
2234780.cif 2234780.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234780.cif 2234780.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. | 2234780.cif 2234780.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234780.cif 2234780.hkl |
| 60280 | 2012-06-14 | cif/ Adding structures of 2234780 via cif-deposit CGI script. |
2234780.cif |
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