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Information card for entry 2017820
Preview
| Coordinates | 2017820.cif |
|---|---|
| Structure factors | 2017820.hkl |
| Original IUCr paper | HTML |
| Chemical name | [aquachlorido(2,2':6',2''-terpyridyl-κ^3^N,N',N'')]copper(II) [chlorido(2,2':6',2''-terpyridyl-κ^3^N,N',N'')(dithionato-κO)]cuprate(II) dihydrate |
|---|---|
| Formula | C30 H28 Cl2 Cu2 N6 O9 S2 |
| Calculated formula | C30 H28 Cl2 Cu2 N6 O9 S2 |
| SMILES | [Cu]12(Cl)(OS(=O)(=O)S(=O)(=O)[O-])[n]3ccccc3c3[n]1c(ccc3)c1[n]2cccc1.[Cu]12(Cl)([OH2])[n]3ccccc3c3[n]1c(ccc3)c1[n]2cccc1.O.O |
| Title of publication | Crystal-to-crystal transformation upon dehydration of a copper(II) 2,2':6',2''-terpyridine complex |
| Authors of publication | Schmitt, Laurette; Labat, Gaël; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m343 - m347 |
| a | 8.0705 ± 0.001 Å |
| b | 8.589 ± 0.001 Å |
| c | 25.177 ± 0.003 Å |
| α | 83.096 ± 0.01° |
| β | 82.87 ± 0.011° |
| γ | 73.675 ± 0.011° |
| Cell volume | 1655.2 ± 0.4 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 | 0.0459 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180847 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/78. |
2017820.cif 2017820.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017820.cif 2017820.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017820.cif 2017820.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. | 2017820.cif 2017820.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017820.cif 2017820.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017820.cif 2017820.hkl |
| 4128 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017820 via cif-deposit CGI script. |
2017820.cif |
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Users of the data should acknowledge the original authors of the
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