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Information card for entry 2226418
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| Coordinates | 2226418.cif |
|---|---|
| Structure factors | 2226418.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hexaaquazinc(II) bis(2,4,5-tricarboxybenzoate) 4,5-diazafluoren-9-one disolvate dihydrate |
|---|---|
| Formula | C42 H38 N4 O26 Zn |
| Calculated formula | C42 H38 N4 O26 Zn |
| SMILES | c1(c(C(=O)O)cc(c(c1)C(=O)O)C(=O)[O-])C(=O)O.[OH2][Zn]([OH2])([OH2])([OH2])([OH2])[OH2].c1cc2C(=O)c3cccnc3c2nc1.O.c1(c(cc(c(c1)C(=O)O)C(=O)[O-])C(=O)O)C(=O)O.n1cccc2C(=O)c3cccnc3c12.O |
| Title of publication | Hexaaquazinc(II) bis(2,4,5-tricarboxybenzoate) 4,5-diazafluoren-9-one disolvate dihydrate |
| Authors of publication | Yang, Gui-Fu; Zhao, Ya-Hui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m804 |
| a | 8.38 ± 0.005 Å |
| b | 9.757 ± 0.005 Å |
| c | 14.107 ± 0.005 Å |
| α | 77.964 ± 0.005° |
| β | 77.709 ± 0.005° |
| γ | 89.948 ± 0.005° |
| Cell volume | 1101.1 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0331 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71069 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. |
2226418.cif 2226418.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226418.cif 2226418.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226418.cif 2226418.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. | 2226418.cif 2226418.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226418.cif 2226418.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. |
2226418.cif 2226418.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226418.cif |
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Users of the data should acknowledge the original authors of the
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