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Information card for entry 2230712
Preview
| Coordinates | 2230712.cif |
|---|---|
| Structure factors | 2230712.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetrakis(μ-5-bromonicotinato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'; κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^4^<i>O</i>:<i>O</i>'-bis[diaqua(5- bromonicotinato-κ^2^<i>O</i>,<i>O</i>')neodymium(III)] dihydrate |
|---|---|
| Formula | C36 H30 Br6 N6 Nd2 O18 |
| Calculated formula | C36 H30 Br6 N6 Nd2 O18 |
| SMILES | c1c(Br)cncc1C1=[O][Nd]234([O]=C(c5cc(cnc5)Br)O[Nd]5(O1)([O]=C(c1cc(Br)cnc1)O5)([O]=C(O4)c1cc(Br)cnc1)([O]=C(O3)c1cc(Br)cnc1)([OH2])[OH2])([O]=C(c1cc(Br)cnc1)O2)([OH2])[OH2].O.O |
| Title of publication | Tetrakis(μ-5-bromonicotinato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^4^<i>O</i>:<i>O</i>'-bis[diaqua(5-bromonicotinato-κ^2^<i>O</i>,<i>O</i>')neodymium(III)] dihydrate |
| Authors of publication | Huang, Jing; Zhang, Jin; Chen, Hong-Ji |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m974 |
| a | 11.5278 ± 0.0013 Å |
| b | 16.6616 ± 0.0018 Å |
| c | 12.2711 ± 0.0013 Å |
| α | 90° |
| β | 102.478 ± 0.002° |
| γ | 90° |
| Cell volume | 2301.3 ± 0.4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0297 |
| Residual factor for significantly intense reflections | 0.0221 |
| Weighted residual factors for significantly intense reflections | 0.0513 |
| Weighted residual factors for all reflections included in the refinement | 0.0537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| 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. |
2230712.cif 2230712.hkl |
| 181229 | 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 2/23/07. |
2230712.cif 2230712.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. |
2230712.cif 2230712.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230712.cif 2230712.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. | 2230712.cif 2230712.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230712.cif 2230712.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230712.cif 2230712.hkl |
| 23027 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230712 via cif-deposit CGI script. |
2230712.cif |
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