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Information card for entry 7206204
Preview
| Coordinates | 7206204.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H16 Cl6 Cu N12 |
|---|---|
| Calculated formula | C6 H16 Cl6 Cu N12 |
| SMILES | c1(nc([nH+]c([nH+]1)N)N)N.Cl[Cu](Cl)([Cl-])([Cl-])[Cl-].[Cl-].c1([nH+]c([nH+]c(n1)N)N)N |
| Title of publication | Polymorphism of (H2mela)2[CuCl5]Cl (mela = melamine): structures, transformation and magnetic properties |
| Authors of publication | Weng, Dan-Feng; Wang, Bing-Wu; Wang, Zhe-Ming; Gao, Song |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 14 |
| Pages of publication | 4683 |
| a | 5.6857 ± 0.0001 Å |
| b | 15.0893 ± 0.0004 Å |
| c | 10.3687 ± 0.0003 Å |
| α | 90° |
| β | 92.8634 ± 0.0008° |
| γ | 90° |
| Cell volume | 888.45 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
7206204.cif |
| 180393 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/62. |
7206204.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206204.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206204.cif |
| 23573 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206203, 7206204 via cif-deposit CGI script. |
7206204.cif |
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