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Information card for entry 2234324
Preview
| Coordinates | 2234324.cif |
|---|---|
| Structure factors | 2234324.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(guanidinium) tris(pyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zirconate(II) tetrahydrate |
|---|---|
| Formula | C23 H29 N9 O16 Zr |
| Calculated formula | C23 H29 N9 O16 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.NC(=[NH2+])N.O.O.NC(=[NH2+])N.O.O |
| Title of publication | Bis(guanidinium) tris(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zirconate(II) tetrahydrate |
| Authors of publication | Tabatabaee, Masoumeh; Adineh, Mahnaz; Derikvand, Zohreh; Attar Gharamaleki, Jafar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | m462 - m463 |
| a | 17.2444 ± 0.0009 Å |
| b | 10.8583 ± 0.0005 Å |
| c | 16.5268 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3094.6 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0815 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.1459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181265 (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 2/23/43. |
2234324.cif 2234324.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. |
2234324.cif 2234324.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234324.cif 2234324.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. | 2234324.cif 2234324.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234324.cif 2234324.hkl |
| 55595 | 2012-05-05 | cif/ Adding structures of 2234324 via cif-deposit CGI script. |
2234324.cif |
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Users of the data should acknowledge the original authors of the
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