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Information card for entry 2019784
Preview
| Coordinates | 2019784.cif |
|---|---|
| Structure factors | 2019784.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ-chlorido-bis(trichlorido{1-[(1<i>H</i>-tetrazol-5-yl-κ<i>N</i>^2^)methyl]-1,4-diazoniabicyclo[2.2.2]octane}cadmium(II)) |
|---|---|
| Formula | C16 H32 Cd2 Cl8 N12 |
| Calculated formula | C16 H32 Cd2 Cl8 N12 |
| SMILES | C1[N+]2(CC[NH+](CC2)C1)Cc1nn[n]([nH]1)[Cd]1(Cl)(Cl)(Cl)[Cl][Cd]([n]2nnc(C[N+]34CC[NH+](CC3)CC4)[nH]2)(Cl)(Cl)(Cl)[Cl]1 |
| Title of publication | A new three-dimensional Cd^II^ supramolecular framework constructed from the 1-[(1<i>H</i>-tetrazol-5-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane ligand |
| Authors of publication | Li, Qiang; Wang, Hui-Ting; Zhou, Lin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| a | 8.0015 ± 0.0016 Å |
| b | 9.5135 ± 0.0019 Å |
| c | 9.846 ± 0.002 Å |
| α | 96.9 ± 0.03° |
| β | 98.16 ± 0.03° |
| γ | 96.51 ± 0.03° |
| Cell volume | 730 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0319 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019784.cif 2019784.hkl |
| 180865 | 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 2/01/97. |
2019784.cif 2019784.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. |
2019784.cif 2019784.hkl |
| 129513 | 2015-01-11 | cif/ hkl/ Adding structures of 2019784 via cif-deposit CGI script. |
2019784.cif 2019784.hkl |
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Users of the data should acknowledge the original authors of the
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