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Information card for entry 7028467
Preview
| Coordinates | 7028467.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H40 Cl N14 Na Ni2 O9 |
|---|---|
| Calculated formula | C34 H40 Cl N14 Na Ni2 O9 |
| SMILES | [Ni]12345[O]6[Na]7([O]8[Ni]9%10([n]%11c(c%12[n]9n1nn%12)cccc%11)(n1[n]4c(nn1)c1[n]3cccc1)[N](=Cc1c8c([O]7C)ccc1)CC[NH]%10C)([O](c1c6c(C=[N]2CC[NH]5C)ccc1)C)[OH2].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Formation of bis(μ-tetrazolato)dinickel(ii) complexes with N,N,O-donor Schiff bases via in situ 1,3-dipolar cyclo-additions: isolation of a novel bi-cyclic trinuclear nickel(ii)-sodium(i)-nickel(ii) complex. |
| Authors of publication | Das, Mithun; Chatterjee, Sudipta; Harms, Klaus; Mondal, Tapan Kumar; Chattopadhyay, Shouvik |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 7 |
| Pages of publication | 2936 - 2947 |
| a | 10.8601 ± 0.0003 Å |
| b | 20.9255 ± 0.0005 Å |
| c | 22.4384 ± 0.0006 Å |
| α | 90° |
| β | 95.719 ± 0.001° |
| γ | 90° |
| Cell volume | 5073.8 ± 0.2 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 | 0.072 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1414 |
| Weighted residual factors for all reflections included in the refinement | 0.149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7028467.cif |
| 179990 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/84. |
7028467.cif |
| 105327 | 2014-03-12 | cif/ Adding structures of 7028466, 7028467 via cif-deposit CGI script. |
7028467.cif |
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