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Information card for entry 2236493
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| Coordinates | 2236493.cif |
|---|---|
| Structure factors | 2236493.hkl |
| Original IUCr paper | HTML |
| Common name | CAU-72 |
|---|---|
| Chemical name | <i>catena</i>-poly[zinc-μ~3~-{3,3'-[(1,7-dioxa-4,10-diazacyclododecane-4,10- diyl)bis(methylene)]dibenzoato}] |
| Formula | C24 H28 N2 O6 Zn |
| Calculated formula | C24 H28 N2 O6 Zn |
| SMILES | [Zn]12345[O]6CC[N]1(Cc1cc(C(=O)O[Zn]789%10[O]%11CC[N]7(Cc7cc(C(=O)O5)ccc7)CC[O]8CC[N]9(Cc5cc(C(=O)O[Zn]789[O]%12CC[N]7(Cc7cc(C(=O)O%10)ccc7)CC[O]8CC[N]9(Cc7cc(C(=O)[O-])ccc7)CC%12)ccc5)CC%11)ccc1)CC[O]2CC[N]3(Cc1cc(C(=O)O[Zn]235[O]7CC[N]2(Cc2cc(C(=O)O4)ccc2)CC[O]3CC[N]5(Cc2cc(C(=O)[O-])ccc2)CC7)ccc1)CC6 |
| Title of publication | <i>catena</i>-Poly[zinc-μ~3~-{3,3'-[(1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)bis(methylene)]dibenzoato}] |
| Authors of publication | Ingram, C. W.; Liao, L.; Bacsa, J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | m1410 |
| a | 20.7264 ± 0.0015 Å |
| b | 8.9791 ± 0.0007 Å |
| c | 13.9745 ± 0.0019 Å |
| α | 90° |
| β | 127.2 ± 0.004° |
| γ | 90° |
| Cell volume | 2071.5 ± 0.4 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0363 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181286 (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 2/23/64. |
2236493.cif 2236493.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. |
2236493.cif 2236493.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236493.cif 2236493.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. | 2236493.cif 2236493.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236493.cif 2236493.hkl |
| 70069 | 2012-12-21 | cif/ Adding structures of 2236493 via cif-deposit CGI script. |
2236493.cif |
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Users of the data should acknowledge the original authors of the
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