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Information card for entry 2019544
Preview
| Coordinates | 2019544.cif |
|---|---|
| Structure factors | 2019544.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (μ-Benzene-1,2,4,5-tetracarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^4^,<i>O</i>^5^)bis(aqua{bis[(pyridin-2-yl)methyl]amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}nickel(II)) bis{triaquabis[(pyridin-2-yl)methyl]amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}nickel(II)} benzene-1,2,4,5-tetracarboxylate hexahydrate |
|---|---|
| Formula | C68 H84 N12 Ni4 O30 |
| Calculated formula | C68 H84 N12 Ni4 O30 |
| SMILES | c1[n]2[Ni]34([n]5ccccc5C[NH]4Cc2ccc1)([OH2])OC(=O)c1cc2c(cc1C(=O)O3)C(=O)O[Ni]13([n]4ccccc4C[NH]1Cc1cccc[n]31)([OH2])OC2=O.c1(C(=O)[O-])cc(c(cc1C(=O)[O-])C(=O)[O-])C(=O)[O-].c12C[NH]3Cc4cccc[n]4[Ni]3([n]1cccc2)([OH2])([OH2])[OH2].O.O.O.c1cccc2C[NH]3Cc4cccc[n]4[Ni]3([n]12)([OH2])([OH2])[OH2].O.O.O |
| Title of publication | Two nickel(II) bis[(pyridin-2-yl)methyl]amine complexes with homophthalic and benzene-1,2,4,5-tetracarboxylic acids |
| Authors of publication | Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 541 - 546 |
| a | 9.8485 ± 0.0006 Å |
| b | 10.7208 ± 0.0006 Å |
| c | 19.4924 ± 0.0011 Å |
| α | 85.008 ± 0.001° |
| β | 82.823 ± 0.001° |
| γ | 65.293 ± 0.0008° |
| Cell volume | 1853.65 ± 0.19 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0365 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0865 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019544.cif 2019544.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019544.cif 2019544.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019544.cif 2019544.hkl |
| 119357 | 2014-07-05 | cif/ Updating files of 2019543, 2019544 Original log message: Adding full bibliography for 2019543--2019544.cif. |
2019544.cif 2019544.hkl |
| 113045 | 2014-05-08 | cif/ hkl/ Adding structures of 2019543, 2019544 via cif-deposit CGI script. |
2019544.cif 2019544.hkl |
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