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Information card for entry 2019597
Preview
| Coordinates | 2019597.cif |
|---|---|
| Structure factors | 2019597.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-poly[bis[(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(1,1,3,3-tetracyano-2-ethoxypropenido-κ<i>N</i>)copper(II)]-μ~4~-hexane-1,6-dioato-κ^6^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^:<i>O</i>^6^,<i>O</i>^6'^:<i>O</i>^6^] |
|---|---|
| Formula | C44 H34 Cu2 N12 O6 |
| Calculated formula | C44 H34 Cu2 N12 O6 |
| SMILES | [Cu]12([n]3c(c4[n]1cccc4)cccc3)(N=C=C(C(=C(C#N)C#N)OCC)C#N)[O]([Cu]1([n]3c(c4[n]1cccc4)cccc3)(N=C=C(C(=C(C#N)C#N)OCC)C#N)[O]2C(=O)CCCC(=O)[O-])C(=O)CCCCC(=O)[O]([Cu]1([n]2c(c3[n]1cccc3)cccc2)N=C=C(C(=C(C#N)C#N)OCC)C#N)[Cu]1([n]2c(c3[n]1cccc3)cccc2)N=C=C(C(=C(C#N)C#N)OCC)C#N |
| Title of publication | Coordination polymer chains built from Cu^II^ and adipate ions linked by hydrogen bonds to form a three-dimensional framework structure |
| Authors of publication | Setifi, Zouaoui; Boutebdja, Mehdi; Setifi, Fatima; Merazig, Hocine; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | 702 - 706 |
| a | 8.8825 ± 0.0003 Å |
| b | 10.561 ± 0.0004 Å |
| c | 12.2541 ± 0.0005 Å |
| α | 71.724 ± 0.003° |
| β | 80.582 ± 0.004° |
| γ | 84.974 ± 0.003° |
| Cell volume | 1076.03 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0753 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249787 (current) | 2020-03-27 | cif/2 Fixing some Z values and formulae |
2019597.cif 2019597.hkl |
| 181865 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019597.cif 2019597.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019597.cif 2019597.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019597.cif 2019597.hkl |
| 121392 | 2014-08-06 | cif/ Updating files of 2019597 Original log message: Adding full bibliography for 2019597.cif. |
2019597.cif 2019597.hkl |
| 117970 | 2014-06-23 | cif/ hkl/ Adding structures of 2019597 via cif-deposit CGI script. |
2019597.cif 2019597.hkl |
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