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Information card for entry 2018095
Preview
| Coordinates | 2018095.cif |
|---|---|
| Structure factors | 2018095.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,3-dimethylpyridinium aquatrichloridocuprate(II) |
|---|---|
| Formula | C7 H12 Cl3 Cu N O |
| Calculated formula | C7 H12 Cl3 Cu N O |
| SMILES | c1([nH+]cccc1C)C.[Cl]1[Cu](Cl)([OH2])([Cl][Cu]1([OH2])(Cl)Cl)Cl.c1(c(ccc[nH+]1)C)C |
| Title of publication | [CuCl~3~(H~2~O)]^{-^} complexes aggregated to form hydrate columns in methyl-substituted pyridinium or piperidinium salts |
| Authors of publication | Nalla, Sowjanya; Bond, Marcus R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m185 - m194 |
| a | 8.8088 ± 0.0004 Å |
| b | 8.7803 ± 0.0004 Å |
| c | 8.757 ± 0.0004 Å |
| α | 74.101 ± 0.003° |
| β | 76.513 ± 0.004° |
| γ | 59.895 ± 0.007° |
| Cell volume | 559.77 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180849 (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 2/01/80. |
2018095.cif 2018095.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. |
2018095.cif 2018095.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018095.cif 2018095.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. | 2018095.cif 2018095.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018095.cif 2018095.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018095.cif 2018095.hkl |
| 22194 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018091, 2018092, 2018093, 2018094, 2018095, 2018096, 2018097, 2018098 via cif-deposit CGI script. |
2018095.cif |
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Users of the data should acknowledge the original authors of the
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