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Information card for entry 2237025
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| Coordinates | 2237025.cif |
|---|---|
| Structure factors | 2237025.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(μ-2-carboxymethyl-2-hydroxybutanedioato)bis[diaquamanganese(II)]‒ 1,2-bis(pyridin-4-yl)ethene‒water (1/1/2) |
|---|---|
| Formula | C24 H34 Mn2 N2 O20 |
| Calculated formula | C24 H34 Mn2 N2 O20 |
| SMILES | C123C(=O)O[Mn]([OH]3)([O]=C(C1)O)([OH2])([OH2])OC(=O)CC13C(=O)O[Mn](OC(=O)C2)([OH]3)([O]=C(C1)O)([OH2])[OH2].c1(ccncc1)/C=C/c1ccncc1.O.O |
| Title of publication | Bis(μ-2-carboxymethyl-2-hydroxybutanedioato)bis[diaquamanganese(II)]‒1,2-bis(pyridin-4-yl)ethene‒water (1/1/2) |
| Authors of publication | Hwang, In Hong; Kim, Pan-Gi; Lee, Jae-Cheon; Kim, Cheal; Kim, Youngmee |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1516 - m1517 |
| a | 9.397 ± 0.0019 Å |
| b | 9.458 ± 0.0019 Å |
| c | 10.131 ± 0.002 Å |
| α | 70.24 ± 0.03° |
| β | 67.11 ± 0.03° |
| γ | 75.52 ± 0.03° |
| Cell volume | 773.3 ± 0.3 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 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 | 0.0482 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181292 (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 2/23/70. |
2237025.cif 2237025.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. |
2237025.cif 2237025.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237025.cif 2237025.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. | 2237025.cif 2237025.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. |
2237025.cif 2237025.hkl |
| 71298 | 2013-01-18 | cif/ Adding structures of 2237025 via cif-deposit CGI script. |
2237025.cif |
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Users of the data should acknowledge the original authors of the
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