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Information card for entry 2226460
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| Coordinates | 2226460.cif |
|---|---|
| Structure factors | 2226460.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4-Aminobenzenesulfonato)heptaaquagadolinium(III) 4-aminobenzenesulfonate nitrate 4,4'-bipyridyl tetrasolvate dihydrate |
|---|---|
| Formula | C52 H62 Gd N11 O18 S2 |
| Calculated formula | C52 H62 Gd N11 O18 S2 |
| SMILES | c1(ccc(cc1)N)S(O[Gd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])(=O)=O.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1.c1cnccc1c1ccncc1.c1(ccc(cc1)N)S(=O)(=O)[O-].N(=O)(=O)[O-].O.O |
| Title of publication | (4-Aminobenzenesulfonato)heptaaquagadolinium(III) 4-aminobenzenesulfonate nitrate 4,4'-bipyridyl tetrasolvate dihydrate |
| Authors of publication | Hao, Lujiang; Zhang, Xiaofei; Chen, Jiangkui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m740 - m741 |
| a | 33.529 ± 0.002 Å |
| b | 23.3375 ± 0.001 Å |
| c | 15.2046 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11897.3 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 41 |
| Hermann-Mauguin space group symbol | A b a 2 |
| Hall space group symbol | A 2 -2ab |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181185 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/64. |
2226460.cif 2226460.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2226460.cif 2226460.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226460.cif 2226460.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. | 2226460.cif 2226460.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226460.cif 2226460.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226460.cif 2226460.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226460.cif |
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Users of the data should acknowledge the original authors of the
structural data.