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Information card for entry 2233044
Preview
| Coordinates | 2233044.cif |
|---|---|
| Structure factors | 2233044.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis{μ~2~-2-[(2-hydroxyethyl)(methyl)amino]ethanolato}bis(μ~3~-<i>N</i>- methyl-2,2'-azanediyldiethanolato)tetrakis(thiocyanatato- κ<i>N</i>)dichromium(III)dimanganese(II) dimethylformamide tetrasolvate |
|---|---|
| Formula | C36 H74 Cr2 Mn2 N12 O12 S4 |
| Calculated formula | C36 H74 Cr2 Mn2 N12 O12 S4 |
| SMILES | C1C[N]2(CC[OH][Mn]32(N=C=S)[O]1[Cr]124([N]5(CC[O]1[Cr]16([N](CC[O]36)(CC[O]21)C)(N=C=S)[O]1CC[N]2(CC[OH][Mn]12(N=C=S)[O]4CC5)C)C)N=C=S)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C |
| Title of publication | Bis{μ~2~-2-[(2-hydroxyethyl)(methyl)amino]ethanolato}bis(μ~3~-<i>N</i>-methyl-2,2'-azanediyldiethanolato)tetrakis(thiocyanatato-κ<i>N</i>)dichromium(III)dimanganese(II) dimethylformamide tetrasolvate |
| Authors of publication | Semenaka, Valentyna V.; Nesterova, Oksana V.; Kokozay, Volodymyr N.; Zubatyuk, Roman I.; Shishkin, Oleg V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1864 - m1865 |
| a | 11.5207 ± 0.0002 Å |
| b | 13.5261 ± 0.0002 Å |
| c | 18.5825 ± 0.0004 Å |
| α | 90° |
| β | 106.123 ± 0.002° |
| γ | 90° |
| Cell volume | 2781.82 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections included in the refinement | 0.0482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181252 (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 2/23/30. |
2233044.cif 2233044.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. |
2233044.cif 2233044.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233044.cif 2233044.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. | 2233044.cif 2233044.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2233044.cif 2233044.hkl |
| 31939 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2233044 via cif-deposit CGI script. |
2233044.cif |
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Users of the data should acknowledge the original authors of the
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