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Information card for entry 2230546
Preview
| Coordinates | 2230546.cif |
|---|---|
| Structure factors | 2230546.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua(di-2-pyridylamine-κ^2^<i>N</i>^2^,<i>N</i>^2'^)(pyridine-2,6- dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zinc monohydrate |
|---|---|
| Formula | C17 H16 N4 O6 Zn |
| Calculated formula | C17 H16 N4 O6 Zn |
| SMILES | c1cccc2Nc3cccc[n]3[Zn]34([n]12)([n]1c(C(=O)O4)cccc1C(=O)O3)[OH2].O |
| Title of publication | Aqua(di-2-pyridylamine-κ^2^<i>N</i>^2^,<i>N</i>^2'^)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zinc monohydrate |
| Authors of publication | Durkaya, Figen; Dege, Necmi; Demirtaş, Güneş; Uçar, Ibrahim |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m687 |
| a | 6.8349 ± 0.0005 Å |
| b | 11.1246 ± 0.0008 Å |
| c | 12.191 ± 0.0009 Å |
| α | 96.109 ± 0.006° |
| β | 96.404 ± 0.006° |
| γ | 107.381 ± 0.006° |
| Cell volume | 869.51 ± 0.12 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0689 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181227 (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 2/23/05. |
2230546.cif 2230546.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. |
2230546.cif 2230546.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230546.cif 2230546.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. | 2230546.cif 2230546.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230546.cif 2230546.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230546.cif 2230546.hkl |
| 22541 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230546 via cif-deposit CGI script. |
2230546.cif |
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