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Information card for entry 2239300
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| Coordinates | 2239300.cif |
|---|---|
| Structure factors | 2239300.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(carbonato-κ^2^<i>O</i>,<i>O</i>')cobalt(III)] 2-{4-[(carboxylatomethyl)carbamoyl]benzamido}acetate hexahydrate |
|---|---|
| Formula | C54 H54 Co2 N10 O18 |
| Calculated formula | C54 H54 Co2 N10 O18 |
| SMILES | C1(=O)O[Co]23([n]4c(c5cccc[n]25)cccc4)([n]2c(cccc2)c2[n]3cccc2)O1.N(CC(=O)[O-])C(=O)c1ccc(C(=O)NCC(=O)[O-])cc1.O.O.O.C1(=O)O[Co]23([n]4ccccc4c4cccc[n]34)([n]3ccccc3c3[n]2cccc3)O1.O.O.O |
| Title of publication | Bis[bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(carbonato-κ^2^<i>O</i>,<i>O</i>')cobalt(III)] 2-{4-[(carboxylatomethyl)carbamoyl]benzamido}acetate hexahydrate |
| Authors of publication | Pook, Niels-Patrick; Gjikaj, Mimoza; Adam, Arnold |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | m160 - m161 |
| a | 10.2198 ± 0.0013 Å |
| b | 12.1702 ± 0.0015 Å |
| c | 12.4767 ± 0.0015 Å |
| α | 118.119 ± 0.009° |
| β | 93.936 ± 0.01° |
| γ | 101.84 ± 0.01° |
| Cell volume | 1314.7 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0534 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239300.cif 2239300.hkl |
| 181312 | 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 2/23/93. |
2239300.cif 2239300.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. |
2239300.cif 2239300.hkl |
| 109241 | 2014-04-10 | cif/ hkl/ Adding structures of 2239300 via cif-deposit CGI script. |
2239300.cif 2239300.hkl |
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