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Information card for entry 2231641
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| Coordinates | 2231641.cif |
|---|---|
| Structure factors | 2231641.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[aquabis(<i>N</i>^6^-benzyladenine- κ<i>N</i>^3^)copper(II)]-μ-benzene-1,4-dicarboxylato- κ^2^<i>O</i>^1^:<i>O</i>^4^] |
|---|---|
| Formula | C32 H28 Cu N10 O5 |
| Calculated formula | C32 H28 Cu N10 O5 |
| SMILES | c1ccccc1CNc1c2c([n](cn1)[Cu](OC(=O)c1ccc(C(=O)O[Cu]([n]3c4c(c(NCc5ccccc5)nc3)nc[nH]4)([n]3c4c(c(NCc5ccccc5)nc3)nc[nH]4)[OH2])cc1)([OH2])([n]1c3c(c(NCc4ccccc4)nc1)nc[nH]3)OC(=O)c1ccc(C(=O)[O-])cc1)[nH]cn2 |
| Title of publication | <i>catena</i>-Poly[[aquabis(<i>N</i>^6^-benzyladenine-κ<i>N</i>^3^)copper(II)]-μ-benzene-1,4-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^] |
| Authors of publication | Li, Wen-Bo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1249 - m1250 |
| a | 28.171 ± 0.002 Å |
| b | 5.554 ± 0.001 Å |
| c | 22.102 ± 0.001 Å |
| α | 90° |
| β | 115.868 ± 0.001° |
| γ | 90° |
| Cell volume | 3111.6 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0334 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/16. |
2231641.cif 2231641.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231641.cif 2231641.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231641.cif 2231641.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. | 2231641.cif 2231641.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231641.cif 2231641.hkl |
| 27771 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231641 via cif-deposit CGI script. |
2231641.cif |
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Users of the data should acknowledge the original authors of the
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