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Information card for entry 2228945
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| Coordinates | 2228945.cif |
|---|---|
| Structure factors | 2228945.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[[hepta-μ~2~-aqua-bis(μ~2~-pyrazine-2-carboxylato)dibarium] bis(pyrazine-2-carboxylate)] |
|---|---|
| Formula | C10 H13 Ba N4 O7.5 |
| Calculated formula | C10 H13 Ba N4 O7.5 |
| SMILES | [Ba+2].[O-]C(=O)c1nccnc1.n1c(C(=O)[O-])cncc1.O.O.O.O |
| Title of publication | Poly[[hepta-μ~2~-aqua-bis(μ~2~-pyrazine-2-carboxylato)dibarium] bis(pyrazine-2-carboxylate)] |
| Authors of publication | Shuai, Qi; Ding, Ke-Lian; Hu, Fan; Yu, Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | m283 - m284 |
| a | 7.5652 ± 0.001 Å |
| b | 29.263 ± 0.003 Å |
| c | 7.6067 ± 0.001 Å |
| α | 90° |
| β | 118.741 ± 0.002° |
| γ | 90° |
| Cell volume | 1476.5 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223448 (current) | 2019-11-07 | cif/2 Fixing Z values and formulae |
2228945.cif 2228945.hkl |
| 181210 | 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 2/22/89. |
2228945.cif 2228945.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. |
2228945.cif 2228945.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228945.cif 2228945.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. | 2228945.cif 2228945.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228945.cif 2228945.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228945.cif 2228945.hkl |
| 11961 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228945 via cif-deposit CGI script. |
2228945.cif |
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Users of the data should acknowledge the original authors of the
structural data.