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Information card for entry 2226224
Preview
| Coordinates | 2226224.cif |
|---|---|
| Structure factors | 2226224.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[diaquacadmium(II)]bis(μ-2,2-dimethylbutanedioato- κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')[diaquacadmium(II)]-μ- 1,4-bis(3-pyridylmethyl)piperazine-κ^2^<i>N</i>^3^:<i>N</i>^3'^] |
|---|---|
| Formula | C14 H22 Cd N2 O6 |
| Calculated formula | C14 H22 Cd N2 O6 |
| SMILES | [Cd]123([OH2])([OH2])([O]=C(O1)C(CC1=[O][Cd]4(O1)([O]=C(O4)C(CC(=[O]2)O3)(C)C)([OH2])([OH2])[n]1cccc(c1)CN1CCN(Cc2ccc[n]([Cd]345([O]=C(O3)C(C)(C)CC(=[O]3)O[Cd]36([O]=C(O6)C(CC(=[O]5)O4)(C)C)([OH2])[OH2])([OH2])[OH2])c2)CC1)(C)C)[n]1cccc(c1)CN1CCN(Cc2cccnc2)CC1 |
| Title of publication | <i>catena</i>-Poly[[diaquacadmium(II)]bis(μ-2,2-dimethylbutanedioato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')[diaquacadmium(II)]-μ-1,4-bis(3-pyridylmethyl)piperazine-κ^2^<i>N</i>^3^:<i>N</i>^3'^] |
| Authors of publication | Pochodylo, Amy L.; LaDuca, Robert L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | m708 |
| a | 9.275 ± 0.003 Å |
| b | 10.378 ± 0.003 Å |
| c | 10.625 ± 0.005 Å |
| α | 114.461 ± 0.003° |
| β | 101.274 ± 0.003° |
| γ | 106.687 ± 0.002° |
| Cell volume | 831.7 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.036 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.159 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181183 (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 2/22/62. |
2226224.cif 2226224.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. |
2226224.cif 2226224.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226224.cif 2226224.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. | 2226224.cif 2226224.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226224.cif 2226224.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226224.cif 2226224.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226224.cif |
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Users of the data should acknowledge the original authors of the
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