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Information card for entry 2019486
Preview
| Coordinates | 2019486.cif |
|---|---|
| Structure factors | 2019486.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraaquabis(1,1'-dimethyl-4,4'-bipyrazole-κ<i>N</i>^2^)cobalt(II) dichloride‒1,1'-dimethyl-4,4'-bipyrazole‒water (1/2/2) |
|---|---|
| Formula | C32 H52 Cl2 Co N16 O6 |
| Calculated formula | C32 H52 Cl2 Co N16 O6 |
| SMILES | Cn1cc(c[n]1[Co]([OH2])([OH2])([n]1cc(cn1C)c1cn(C)nc1)([OH2])[OH2])c1cn(C)nc1.Cn1ncc(c1)c1cn(C)nc1.n1(ncc(c1)c1cn(nc1)C)C.O.[Cl-].O.[Cl-] |
| Title of publication | Cobalt(II) chloride complexes with 1,1'-dimethyl-4,4'-bipyrazole featuring first- and second-sphere coordination of the ligand |
| Authors of publication | Domasevitch, Konstantin V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 272 - 276 |
| a | 9.2087 ± 0.0008 Å |
| b | 11.1415 ± 0.001 Å |
| c | 12.2523 ± 0.001 Å |
| α | 63.071 ± 0.002° |
| β | 83.665 ± 0.003° |
| γ | 72.592 ± 0.002° |
| Cell volume | 1068.96 ± 0.16 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019486.cif 2019486.hkl |
| 180862 | 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 2/01/94. |
2019486.cif 2019486.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. |
2019486.cif 2019486.hkl |
| 110636 | 2014-04-19 | cif/ hkl/ Adding structures of 2019485, 2019486 via cif-deposit CGI script. |
2019486.cif 2019486.hkl |
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Users of the data should acknowledge the original authors of the
structural data.