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Information card for entry 2229331
Preview
| Coordinates | 2229331.cif |
|---|---|
| Structure factors | 2229331.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(2-amino-6-methylpyridinium) tris(pyridine-2,6-dicarboxylato)zirconate(IV) dihydrate |
|---|---|
| Formula | C33 H31 N7 O14 Zr |
| Calculated formula | C33 H31 N7 O14 Zr |
| SMILES | c12cccc3C(=O)O[Zr]4567([n]23)([n]2c(cccc2C(=O)O7)C(=O)O4)(OC1=O)[n]1c(cccc1C(=O)O6)C(=O)O5.[nH+]1c(N)cccc1C.O.[nH+]1c(N)cccc1C.O |
| Title of publication | Bis(2-amino-6-methylpyridinium) tris(pyridine-2,6-dicarboxylato)zirconate(IV) dihydrate |
| Authors of publication | Pasdar, Hoda; Ebdam, Ali; Aghabozorg, Hossein; Notash, Behrouz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | m294 |
| a | 18.719 ± 0.004 Å |
| b | 10.536 ± 0.002 Å |
| c | 18.781 ± 0.004 Å |
| α | 90° |
| β | 108.58 ± 0.03° |
| γ | 90° |
| Cell volume | 3511 ± 1.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0279 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.0586 |
| Weighted residual factors for all reflections included in the refinement | 0.06 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229331.cif 2229331.hkl |
| 181214 | 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 2/22/93. |
2229331.cif 2229331.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. |
2229331.cif 2229331.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229331.cif 2229331.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. | 2229331.cif 2229331.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229331.cif 2229331.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229331.cif 2229331.hkl |
| 17376 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229331 via cif-deposit CGI script. |
2229331.cif |
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Users of the data should acknowledge the original authors of the
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