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Information card for entry 2017822
Preview
| Coordinates | 2017822.cif |
|---|---|
| Structure factors | 2017822.hkl |
| Original IUCr paper | HTML |
| Chemical name | poly[[triaqua{μ~4~-2-[4,6-bis(carboxymethylsulfanyl)-1,3,5-triazin-2-\ ylsulfanyl]acetato}{μ~2~-2-[4,6-bis(carboxymethylsulfanyl)-1,3,5-triazin-\ 2-ylsulfanyl]acetato}barium(II)] monohydrate] |
|---|---|
| Formula | C18 H24 Ba N6 O16 S6 |
| Calculated formula | C18 H24 Ba N6 O16 S6 |
| Title of publication | A novel (4,6)-connected double-layered Ba^II^ coordination polymer based on the flexible tricarboxylate ligand 2,2',2''-[1,3,5-triazine-2,4,6-triyltris(sulfanediyl)]triacetic acid |
| Authors of publication | Lu, Qingxiang; Wang, Daqi; Wang, Suna |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m351 - m354 |
| a | 12.0121 ± 0.0015 Å |
| b | 31.327 ± 0.004 Å |
| c | 8.8522 ± 0.0011 Å |
| α | 90° |
| β | 109.794 ± 0.002° |
| γ | 90° |
| Cell volume | 3134.3 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0475 |
| Weighted residual factors for all reflections included in the refinement | 0.0521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.841 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180847 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/78. |
2017822.cif 2017822.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017822.cif 2017822.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017822.cif 2017822.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. | 2017822.cif 2017822.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017822.cif 2017822.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017822.cif 2017822.hkl |
| 4130 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017822 via cif-deposit CGI script. |
2017822.cif |
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