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Information card for entry 2225684
Preview
| Coordinates | 2225684.cif |
|---|---|
| Structure factors | 2225684.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(5-bromo-2-hydroxybenzoato)bis(<i>N</i>-methylnicotinamide)zinc(II) |
|---|---|
| Formula | C28 H28 Br2 N4 O10 Zn |
| Calculated formula | C28 H28 Br2 N4 O10 Zn |
| SMILES | [n]1(cc(ccc1)C(=O)NC)[Zn]([n]1cccc(c1)C(=O)NC)(OC(=O)c1c(ccc(c1)Br)O)(OC(=O)c1c(ccc(c1)Br)O)([OH2])[OH2] |
| Title of publication | Diaquabis(5-bromo-2-hydroxybenzoato)bis(<i>N</i>-methylnicotinamide)zinc(II) |
| Authors of publication | Bujdošová, Zuzana; Kuchár, Juraj; Györyová, Katarína |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | m394 - m395 |
| a | 8.16 ± 0.0002 Å |
| b | 10.1122 ± 0.0003 Å |
| c | 10.4291 ± 0.0003 Å |
| α | 66.8 ± 0.003° |
| β | 74.334 ± 0.002° |
| γ | 80.743 ± 0.002° |
| Cell volume | 760.15 ± 0.04 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.027 |
| Residual factor for significantly intense reflections | 0.0221 |
| Weighted residual factors for significantly intense reflections | 0.0636 |
| Weighted residual factors for all reflections included in the refinement | 0.0644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181177 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/56. |
2225684.cif 2225684.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225684.cif 2225684.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225684.cif 2225684.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. | 2225684.cif 2225684.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225684.cif 2225684.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225684.cif 2225684.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225684.cif |
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Users of the data should acknowledge the original authors of the
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