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Information card for entry 7002378
Preview
| Coordinates | 7002378.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H64 Cu4 N24 O24 |
|---|---|
| Calculated formula | C48 H64 Cu4 N24 O24 |
| SMILES | c1[n]2[Cu]34([N]([N]5=C(c6[n]([Cu]785[n]5ccccc5C(C)=[N]7N=C(c5[n]([Cu]79([N](=C(c%10cccc[n]7%10)C)[N]7=C(c%10[n]([Cu]%11%127[n]7ccccc7C(C)=[N]%11N=C(c7[n]4[nH]c(c7)C)O%12)[nH]c(c%10)C)O9)[OH2])[nH]c(c5)C)O8)[nH]c(c6)C)O3)=C(c2ccc1)C)[OH2].O=N(=O)[O-].O=N(=O)[O-].O.O.O.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O |
| Title of publication | Ferro- and anti-ferromagnetically coupled tetracopper(II) 2 ×2 homoleptic rectangular grids supported by both μ-O and μ-(N-N) bridges derived from a new pyrazole based polydentate Schiff base ligand‒magneto-structural correlations and DFT calculation |
| Authors of publication | Roy, Somnath; Mandal, Tarak Nath; Barik, Anil Kumar; Gupta, Samik; Fallah, Mohamed Salah El; Tercero, Javier; Butcher, Ray J.; Kar, Susanta Kumar |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 39 |
| Pages of publication | 8215 - 8226 |
| a | 12.62 ± 0.0004 Å |
| b | 16.838 ± 0.002 Å |
| c | 14.961 ± 0.0005 Å |
| α | 90° |
| β | 95.072 ± 0.003° |
| γ | 90° |
| Cell volume | 3166.7 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0663 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179721 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/23. |
7002378.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7002378.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7002378.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7002378.cif |
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