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Information card for entry 1512742
Preview
| Coordinates | 1512742.cif |
|---|---|
| External links | PubChem |
| Formula | C36 H32 Cd N6 Ni2 O6 |
|---|---|
| Calculated formula | C36 H32 Cd N6 Ni2 O6 |
| SMILES | [Ni]123[O]4[Cd]5([O]3c3ccccc3C=[N]2CCC[N]1=Cc1c4cccc1)([O]1[Ni]23[N](=Cc4c1cccc4)CCC[N]2=Cc1ccccc1[O]53)(N=C=O)N=C=O |
| Title of publication | Hetero-metallic trinuclear nickel(II)-cadmium(II) complexes of a salicylaldimine ligand with thiocyanate, cyanate and azide ions: Isolation of a pair of polymorphs with thiocyanate ion |
| Authors of publication | Lakshmi Kanta Das; Michael G.B. Drew; Ashutosh Ghosh |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2012 |
| Journal volume | 393 |
| Pages of publication | 247 - 254 |
| a | 9.985 ± 0.005 Å |
| b | 11.982 ± 0.005 Å |
| c | 13.895 ± 0.005 Å |
| α | 90.774 ± 0.005° |
| β | 100.15 ± 0.005° |
| γ | 90.465 ± 0.005° |
| Cell volume | 1636.1 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0531 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1512742.cif |
| 176729 | 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 1. |
1512742.cif |
| 108723 | 2014-04-03 | cif/1 Fixing formula and Z values |
1512742.cif |
| 90817 | 2013-11-18 | cif/ Adding structures of 1512742 via cif-deposit CGI script. |
1512742.cif |
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