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Information card for entry 2232563
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| Coordinates | 2232563.cif |
|---|---|
| Structure factors | 2232563.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) bis(2,4,5-tricarboxybenzoate) monohydrate |
|---|---|
| Formula | C56 H36 N6 Ni O17 |
| Calculated formula | C56 H36 N6 Ni O17 |
| SMILES | c1ccc2ccc3ccc[n]4[Ni]56([n]1c2c34)([n]1cccc2ccc3ccc[n]5c3c12)[n]1cccc2c1c1[n]6cccc1cc2.OC(=O)c1cc(c(cc1C(=O)O)C(=O)[O-])C(=O)O.O.OC(=O)c1cc(c(cc1C(=O)O)C(=O)[O-])C(=O)O |
| Title of publication | Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) bis(2,4,5-tricarboxybenzoate) monohydrate |
| Authors of publication | Zhong, Kai-Long; Ni, Chao; Qian, Ming-Yi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1814 - m1815 |
| a | 24.2009 ± 0.0011 Å |
| b | 14.1546 ± 0.0005 Å |
| c | 15.8347 ± 0.0007 Å |
| α | 90° |
| β | 116.271 ± 0.005° |
| γ | 90° |
| Cell volume | 4864 ± 0.4 Å3 |
| Cell temperature | 295.15 K |
| Ambient diffraction temperature | 295.15 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0772 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0511 |
| Weighted residual factors for all reflections included in the refinement | 0.0536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181247 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/25. |
2232563.cif 2232563.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232563.cif 2232563.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232563.cif 2232563.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232563.cif 2232563.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232563.cif 2232563.hkl |
| 31436 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232563 via cif-deposit CGI script. |
2232563.cif |
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Users of the data should acknowledge the original authors of the
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