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Information card for entry 8102729
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| Coordinates | 8102729.cif |
|---|
| Chemical name | cis-diaqua-bis(1,10-phenanthroline)-zinc(II) bis(3-amino-4-chlorobenzensulphonate) dihydrate, (C~24~H~20~ZnN~4~O~2~)(C~6~H~5~NSO~3~Cl)~2~.2(H~2~O) |
|---|---|
| Formula | C36 H34 Cl2 N6 O10 S2 Zn |
| Calculated formula | C36 H34 Cl2 N6 O10 S2 Zn |
| SMILES | [Zn]12([n]3cccc4c3c3[n]1cccc3cc4)([n]1cccc3c1c1[n]2cccc1cc3)([OH2])[OH2].Nc1c(ccc(S(=O)(=O)[O-])c1)Cl.Nc1cc(S(=O)(=O)[O-])ccc1Cl.O.O |
| Title of publication | Crystal structure of cis-diaquabis(1,10-phenanthroline)zinc(II) bis(3-amino-4-chlorobenzensulphonate) dihydrate, [Zn(H2O)2(C12H8N2)2](H2NC6H3ClSO3)2 · 2H2O |
| Authors of publication | Min-Le Han; Xun-Li Ling; Jian-Ge Wang; Li-Wei Mi |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 2 |
| Pages of publication | 410 |
| a | 10.8271 ± 0.0009 Å |
| b | 12.4802 ± 0.0011 Å |
| c | 16.4274 ± 0.0014 Å |
| α | 75.019 ± 0.001° |
| β | 86.335 ± 0.001° |
| γ | 68.937 ± 0.001° |
| Cell volume | 2000 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0514 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
8102729.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102729.cif |
| 13468 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102729 via cif-deposit CGI script. |
8102729.cif |
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