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Information card for entry 2227967
Preview
| Coordinates | 2227967.cif |
|---|---|
| Structure factors | 2227967.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[tetraaquazinc(II)]-μ-1,4-bis(1,2,4-triazol-1-yl)butane- κ^2^<i>N</i>^4^:<i>N</i>^4'^] biphenyl-4,4'-dicarboxylate] |
|---|---|
| Formula | C22 H28 N6 O8 Zn |
| Calculated formula | C22 H28 N6 O8 Zn |
| SMILES | [Zn]([OH2])([OH2])([OH2])([OH2])[n]1cnn(c1)CCCCn1nc[n](c1)[Zn]([OH2])([OH2])([OH2])([OH2])[n]1cnn(c1)CCCCn1ncnc1.O=C([O-])c1ccc(cc1)c1ccc(C(=O)[O-])cc1.O=C([O-])c1ccc(cc1)c1ccc(C(=O)[O-])cc1 |
| Title of publication | <i>catena</i>-Poly[[[tetraaquazinc(II)]-μ-1,4-bis(1,2,4-triazol-1-yl)butane-κ^2^<i>N</i>^4^:<i>N</i>^4'^] biphenyl-4,4'-dicarboxylate] |
| Authors of publication | Jiao, Chang-Mei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1404 |
| a | 6.4344 ± 0.0015 Å |
| b | 7.149 ± 0.0018 Å |
| c | 13.539 ± 0.003 Å |
| α | 89.25 ± 0.004° |
| β | 81.348 ± 0.004° |
| γ | 72.62 ± 0.003° |
| Cell volume | 587.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0771 |
| Weighted residual factors for all reflections included in the refinement | 0.0796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.924 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181200 (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 2/22/79. |
2227967.cif 2227967.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. |
2227967.cif 2227967.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227967.cif 2227967.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. | 2227967.cif 2227967.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227967.cif 2227967.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227967.cif 2227967.hkl |
| 5004 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227967 via cif-deposit CGI script. |
2227967.cif |
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Users of the data should acknowledge the original authors of the
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