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Information card for entry 2228696
Preview
| Coordinates | 2228696.cif |
|---|---|
| Structure factors | 2228696.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[μ-4-(4-carboxyphenoxy)phthalato]bis[triaquanickel(II)] |
|---|---|
| Formula | C30 H28 Ni2 O20 |
| Calculated formula | C30 H28 Ni2 O20 |
| SMILES | C12=[O][Ni](OC(=O)c3c2ccc(c3)Oc2ccc(cc2)C(=O)O)(OC2c3c(C(=O)O[Ni](O1)([O]=2)([OH2])([OH2])[OH2])cc(cc3)Oc1ccc(cc1)C(=O)O)([OH2])([OH2])[OH2] |
| Title of publication | Bis[μ-4-(4-carboxyphenoxy)phthalato]bis[triaquanickel(II)] |
| Authors of publication | Cai, Xue |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | m60 |
| a | 14.4173 ± 0.0009 Å |
| b | 9.5002 ± 0.0006 Å |
| c | 11.2857 ± 0.0007 Å |
| α | 90° |
| β | 92.632 ± 0.001° |
| γ | 90° |
| Cell volume | 1544.14 ± 0.17 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0657 |
| Weighted residual factors for all reflections included in the refinement | 0.0692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (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 2/22/86. |
2228696.cif 2228696.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2228696.cif 2228696.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228696.cif 2228696.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. | 2228696.cif 2228696.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228696.cif 2228696.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228696.cif 2228696.hkl |
| 9828 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228696 via cif-deposit CGI script. |
2228696.cif |
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Users of the data should acknowledge the original authors of the
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