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Information card for entry 2236593
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| Coordinates | 2236593.cif |
|---|---|
| Structure factors | 2236593.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(μ-4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato- κ^2^<i>O</i>:<i>O</i>')bis[aqua(4,4''-difluoro-1,1':3',1''-terphenyl- 2'-carboxylato-κ<i>O</i>)(pyridine-κ<i>N</i>)cobalt(II)] diethyl ether disolvate |
|---|---|
| Formula | C94 H78 Co2 F8 N2 O12 |
| Calculated formula | C94 H78 Co2 F8 N2 O12 |
| SMILES | C1(=[O][Co]([n]2ccccc2)(OC(=O)c2c(c3ccc(F)cc3)cccc2c2ccc(F)cc2)(OC(=[O][Co]([n]2ccccc2)(OC(=O)c2c(cccc2c2ccc(F)cc2)c2ccc(F)cc2)(O1)[OH2])c1c(cccc1c1ccc(F)cc1)c1ccc(F)cc1)[OH2])c1c(cccc1c1ccc(F)cc1)c1ccc(F)cc1.O(CC)CC.O(CC)CC |
| Title of publication | Bis(μ-4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-κ^2^<i>O</i>:<i>O</i>')bis[aqua(4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-κ<i>O</i>)(pyridine-κ<i>N</i>)cobalt(II)] diethyl ether disolvate |
| Authors of publication | Kim, Namseok; Yoon, Yeahsel; Lee, Ha-Jin; Yoon, Sungho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | m1264 - m1265 |
| a | 12.0347 ± 0.0016 Å |
| b | 14.0597 ± 0.0018 Å |
| c | 14.3547 ± 0.0018 Å |
| α | 113.199 ± 0.003° |
| β | 91.182 ± 0.003° |
| γ | 113.336 ± 0.003° |
| Cell volume | 2004.4 ± 0.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1592 |
| Residual factor for significantly intense reflections | 0.0709 |
| Weighted residual factors for significantly intense reflections | 0.1529 |
| Weighted residual factors for all reflections included in the refinement | 0.2387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (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 2/23/65. |
2236593.cif 2236593.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. |
2236593.cif 2236593.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236593.cif 2236593.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. | 2236593.cif 2236593.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. |
2236593.cif 2236593.hkl |
| 70173 | 2012-12-21 | cif/ Adding structures of 2236593 via cif-deposit CGI script. |
2236593.cif |
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