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Information card for entry 2227702
Preview
| Coordinates | 2227702.cif |
|---|---|
| Structure factors | 2227702.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-Diaquabis[5-carboxy-4-carboxylato-2-(4-pyridinio)-1<i>H</i>- imidazol-1-ido-κ^2^<i>N</i>^3^,<i>O</i>^4^]zinc(II) |
|---|---|
| Formula | C20 H16 N6 O10 Zn |
| Calculated formula | C20 H16 N6 O10 Zn |
| SMILES | C1(=O)O[Zn]2([OH2])(n3c1c(C(=O)O)nc3c1cc[nH+]cc1)(n1c(C(=O)O2)c(C(=O)O)nc1c1cc[nH+]cc1)[OH2] |
| Title of publication | <i>trans</i>-Diaquabis[5-carboxy-4-carboxylato-2-(4-pyridinio)-1<i>H</i>-imidazol-1-ido-κ^2^<i>N</i>^3^,<i>O</i>^4^]zinc(II) |
| Authors of publication | Li, Xia; Du, Ling-Zhi; Wu, Ben-Lai; Zhang, Hong-Yun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | m1178 - m1179 |
| a | 7.4138 ± 0.0009 Å |
| b | 20.204 ± 0.003 Å |
| c | 13.4778 ± 0.0017 Å |
| α | 90° |
| β | 97.008 ± 0.001° |
| γ | 90° |
| Cell volume | 2003.7 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0445 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181198 (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 2/22/77. |
2227702.cif 2227702.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. |
2227702.cif 2227702.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227702.cif 2227702.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. | 2227702.cif 2227702.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227702.cif 2227702.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227702.cif 2227702.hkl |
| 4739 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227702 via cif-deposit CGI script. |
2227702.cif |
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Users of the data should acknowledge the original authors of the
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