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Information card for entry 2230576
Preview
| Coordinates | 2230576.cif |
|---|---|
| Structure factors | 2230576.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaquabis(propane-1,3-diamine)copper(II) bis[diamminetetrakis(thiocyanato-κ<i>N</i>)chromate(III)] dimethyl sulfoxide octasolvate |
|---|---|
| Formula | C30 H84 Cr2 Cu N16 O10 S16 |
| Calculated formula | C30 H84 Cr2 Cu N16 O10 S16 |
| SMILES | C(=N[Cr](N=C=S)(N=C=S)(N=C=S)([NH3])[NH3])=S.C(=N[Cr](N=C=S)(N=C=S)(N=C=S)([NH3])[NH3])=S.CS(C)=O.O.O=S(C)C.O=S(C)C.O=S(C)C.[Cu]12([NH2]CCC[NH2]1)[NH2]CCC[NH2]2.CS(C)=O.O.O=S(C)C.O=S(C)C.O=S(C)C |
| Title of publication | Diaquabis(propane-1,3-diamine)copper(II) bis[diamminetetrakis(thiocyanato-κ<i>N</i>)chromate(III)] dimethyl sulfoxide octasolvate |
| Authors of publication | Nikitina, Vitalina M.; Nesterova, Oksana V.; Zubatyuk, Roman I.; Shishkin, Oleg V.; Rusanova, Julia A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m849 - m850 |
| a | 12.2609 ± 0.0011 Å |
| b | 12.2772 ± 0.0012 Å |
| c | 13.8578 ± 0.0012 Å |
| α | 72.466 ± 0.008° |
| β | 89.664 ± 0.007° |
| γ | 61.535 ± 0.01° |
| Cell volume | 1724.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230576.cif 2230576.hkl |
| 181227 | 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 2/23/05. |
2230576.cif 2230576.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. |
2230576.cif 2230576.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230576.cif 2230576.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. | 2230576.cif 2230576.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230576.cif 2230576.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230576.cif 2230576.hkl |
| 22876 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230576 via cif-deposit CGI script. |
2230576.cif |
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Users of the data should acknowledge the original authors of the
structural data.