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Information card for entry 8101822
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| Coordinates | 8101822.cif |
|---|
| Chemical name | [chlorobis(1,10-phenanthroline)copper(II)] chloride 3,5-dihydroxybenzoic acid solvate hydrate |
|---|---|
| Formula | C31 H24 Cl2 Cu N4 O5 |
| Calculated formula | C31 H24 Cl2 Cu N4 O5 |
| SMILES | [Cu]12(Cl)([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.[Cl-].OC(=O)c1cc(O)cc(O)c1.O |
| Title of publication | Crystal structure of [chlorobis(1,10-phenanthroline)-copper(II)] chloride 3,5-dihydroxybenzoic acid solvate monohydrate, [CuCl(C~12~H~8~N~2~) ~2~]Cl · C~6~H~3~(OH)~2~COOH · H~2~O |
| Authors of publication | H.-Y. He; Y.-L. Zhou; Y.-N. Chen; L.-G. Zhu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 448 - 450 |
| a | 15.38 ± 0.003 Å |
| b | 11.466 ± 0.002 Å |
| c | 17.15 ± 0.003 Å |
| α | 90° |
| β | 109.99 ± 0.03° |
| γ | 90° |
| Cell volume | 2842.1 ± 1 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1312 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1552 |
| Weighted residual factors for all reflections included in the refinement | 0.1974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101822.cif |
| 108035 | 2014-03-26 | cif/8/ (antanas@lokys.ibt.lt) Changing '_refine_ls_shift/su_mean' tag to '_refine_ls_shift/su_mean_lt' and removing less than symbol ('>') from the value. |
8101822.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101822.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101822.cif |
| 12561 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101822 via cif-deposit CGI script. |
8101822.cif |
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