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Information card for entry 1512740
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| Coordinates | 1512740.cif |
|---|---|
| External links | PubChem |
| Formula | C36 H32 Cd N6 Ni2 O4 S2 |
|---|---|
| Calculated formula | C36 H32 Cd N6 Ni2 O4 S2 |
| 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=S)N=C=S |
| 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 | 13.3489 ± 0.0011 Å |
| b | 11.8017 ± 0.001 Å |
| c | 21.7504 ± 0.0019 Å |
| α | 90° |
| β | 92.174 ± 0.008° |
| γ | 90° |
| Cell volume | 3424.1 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0946 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| 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. |
1512740.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. |
1512740.cif |
| 108723 | 2014-04-03 | cif/1 Fixing formula and Z values |
1512740.cif |
| 90815 | 2013-11-18 | cif/ Adding structures of 1512740 via cif-deposit CGI script. |
1512740.cif |
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Users of the data should acknowledge the original authors of the
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