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Information card for entry 2235812
Preview
| Coordinates | 2235812.cif |
|---|---|
| Structure factors | 2235812.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetrakis(1,10-phenanthroline)- 1κ^4^<i>N</i>,<i>N</i>';3κ^4^<i>N</i>,<i>N</i>'-bis(μ-pyridine-2,6- dicarboxylato)-1:2κ^5^<i>O</i>^2^,<i>O</i>^2'^: <i>O</i>^2^,<i>N</i>,<i>O</i>^6^;2:3κ^5^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^: <i>O</i>^6^,<i>O</i>^6-^-(pyridine-2,6-dicarboxylato)- 2κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^-1,3-dicopper(II)-2-terbium(III) nitrate tetrahydrate |
|---|---|
| Formula | C69 H49 Cu2 N12 O19 Tb |
| Calculated formula | C69 H49 Cu2 N12 O19 Tb |
| SMILES | c1ccc2c3c4c(cc2)ccc[n]4[Cu]2([n]13)([n]1cccc3c1c1[n]2cccc1cc3)OC1=[O][Tb]23456([n]7c1cccc7C(=O)O2)([n]1c(C(=O)O3)cccc1C(=O)O6)[n]1c(C(=[O]4)O[Cu]23([n]4cccc6c4c4c(cc6)ccc[n]24)[n]2cccc4c2c2[n]3cccc2cc4)cccc1C(=O)O5.N(=O)(=O)[O-].O.O.O.O |
| Title of publication | Tetrakis(1,10-phenanthroline)bis(μ-pyridine-2,6-dicarboxylato)(pyridine-2,6-dicarboxylato)dicopper(II)terbium(III) nitrate tetrahydrate |
| Authors of publication | Zhang, Wei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1084 - m1085 |
| a | 17.058 ± 0.004 Å |
| b | 19.574 ± 0.005 Å |
| c | 19.927 ± 0.005 Å |
| α | 90° |
| β | 97.289 ± 0.004° |
| γ | 90° |
| Cell volume | 6600 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235812.cif 2235812.hkl |
| 181280 | 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 2/23/58. |
2235812.cif 2235812.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. |
2235812.cif 2235812.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235812.cif 2235812.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. | 2235812.cif 2235812.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235812.cif 2235812.hkl |
| 65841 | 2012-09-06 | cif/ Adding structures of 2235812 via cif-deposit CGI script. |
2235812.cif |
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