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Information card for entry 2232989
Preview
| Coordinates | 2232989.cif |
|---|---|
| Structure factors | 2232989.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrakis[μ-3-(3-hydroxyphenyl)propenoato]bis{aqua(2,2'-bipyridine)[3-(3-hydroxyphenyl)propenoato]neodymium(III)} 2,2'-bipyridine disolvate dihydrate |
|---|---|
| Formula | C94 H78 N8 Nd2 O20 |
| Calculated formula | C94 H78 N8 Nd2 O20 |
| SMILES | [n]12c(c3[n](cccc3)[Nd]345672([O]=C(/C=C/c2cc(O)ccc2)O[Nd]289([n]%10c(c%11[n]2cccc%11)cccc%10)([O]=C(O8)/C=C/c2cc(O)ccc2)([O]=C(/C=C/c2cc(O)ccc2)O5)([O]6C(/C=C/c2cc(ccc2)O)=[O]3)[O]7C(/C=C/c2cc(ccc2)O)=[O]9)[O]=C(O4)/C=C/c2cc(O)ccc2)cccc1.n1c(c2ccccn2)cccc1.O.n1c(c2ncccc2)cccc1.O |
| Title of publication | Tetrakis[μ-3-(3-hydroxyphenyl)propenoato]bis{aqua(2,2'-bipyridine)[3-(3-hydroxyphenyl)propenoato]neodymium(III)} 2,2'-bipyridine disolvate dihydrate |
| Authors of publication | Guo, Jing-Ke; Wen, Yi-Hang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1907 - m1908 |
| a | 10.7333 ± 0.0002 Å |
| b | 28.9077 ± 0.0005 Å |
| c | 14.3276 ± 0.0003 Å |
| α | 90° |
| β | 108.274 ± 0.001° |
| γ | 90° |
| Cell volume | 4221.3 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181251 (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 2/23/29. |
2232989.cif 2232989.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. |
2232989.cif 2232989.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2232989.cif 2232989.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232989.cif 2232989.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. | 2232989.cif 2232989.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232989.cif 2232989.hkl |
| 31882 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232989 via cif-deposit CGI script. |
2232989.cif |
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