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Information card for entry 2231072
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| Coordinates | 2231072.cif |
|---|---|
| Structure factors | 2231072.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diammine(2,2'-bipyridine)bis(thiocyanato-κ<i>N</i>)cobalt(III) diamminetetrakis(thiocyanato-κ<i>N</i>)chromate(III) acetonitrile disolvate |
|---|---|
| Formula | C20 H26 Co Cr N14 S6 |
| Calculated formula | C20 H26 Co Cr N14 S6 |
| SMILES | C(=N[Co]1([n]2c(cccc2)c2cccc[n]12)([NH3])(N=C=S)[NH3])=S.C(#N)C.[Cr](N=C=S)(N=C=S)(N=C=S)(N=C=S)([NH3])[NH3].C(#N)C |
| Title of publication | Diammine(2,2'-bipyridine)bis(thiocyanato-κ<i>N</i>)cobalt(III) diamminetetrakis(thiocyanato-κ<i>N</i>)chromate(III) acetonitrile disolvate |
| Authors of publication | Semenaka, Valentyna V.; Nesterova, Oksana V.; Kokozay, Volodymyr N.; Zybatyuk, Roman I.; Shishkin, Oleg V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1021 - m1022 |
| a | 13.2923 ± 0.0007 Å |
| b | 10.7155 ± 0.0003 Å |
| c | 13.8745 ± 0.0007 Å |
| α | 90° |
| β | 118.592 ± 0.006° |
| γ | 90° |
| Cell volume | 1735.2 ± 0.17 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (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 2/23/10. |
2231072.cif 2231072.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. |
2231072.cif 2231072.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231072.cif 2231072.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. | 2231072.cif 2231072.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231072.cif 2231072.hkl |
| 26969 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231072 via cif-deposit CGI script. |
2231072.cif |
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Users of the data should acknowledge the original authors of the
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