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Information card for entry 2240513
Preview
| Coordinates | 2240513.cif |
|---|---|
| Structure factors | 2240513.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis(μ-5-carboxybenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^1'^)bis[diaqua(1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-κ^2^<i>N</i>^7^,<i>N</i>^8^)nickel(II)] dihydrate |
|---|---|
| Formula | C44 H36 N8 Ni2 O18 |
| Calculated formula | C44 H36 N8 Ni2 O18 |
| SMILES | c1ccc2c3c4[n]([Ni]5([n]13)([OH2])([OH2])[O]=C(O[Ni]1([n]3cccc6c3c3c(ccc[n]13)c1nc[nH]c61)([OH2])([OH2])[O]=C(O5)c1cc(cc(c1)C(=O)O)C(=O)[O-])c1cc(cc(c1)C(=O)O)C(=O)[O-])cccc4c1nc[nH]c21.O.O |
| Title of publication | Crystal structure of a binuclear nickel(II) complex constructed of 1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline and doubly deprotonated benzene-1,3,5-tricarboxylic acid |
| Authors of publication | Lv, Ying; Hao, Xiang-Rong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | m95 - m96 |
| a | 8.581 ± 0.005 Å |
| b | 9.032 ± 0.005 Å |
| c | 14.278 ± 0.005 Å |
| α | 82.222 ± 0.005° |
| β | 87.729 ± 0.005° |
| γ | 73.117 ± 0.005° |
| Cell volume | 1049.2 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0706 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240513.cif 2240513.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240513.cif 2240513.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240513.cif 2240513.hkl |
| 134246 | 2015-03-22 | cif/ hkl/ Adding structures of 2240513 via cif-deposit CGI script. |
2240513.cif 2240513.hkl |
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Users of the data should acknowledge the original authors of the
structural data.