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Information card for entry 2234914
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| Coordinates | 2234914.cif |
|---|---|
| Structure factors | 2234914.hkl |
| Original IUCr paper | HTML |
| Chemical name | manganese(II) dibarium bis(hydrogenphosphate) bis(dihydrogenphosphate) |
|---|---|
| Formula | Ba2 H6 Mn O16 P4 |
| Calculated formula | Ba2 H6 Mn O16 P4 |
| SMILES | [Mn](OP(=O)(O)O)(OP(=O)(O)O)(OP(O1)(=O)O)OP(O)(=O)O[Mn]1(OP(=O)(O)O)(OP(=O)(O)O)(OP([O])(=O)O)OP(O)(=O)[O].[Ba+2].[Ba+2].[Ba+2].[Ba+2] |
| Title of publication | MnBa~2~(HPO~4~)~2~(H~2~PO~4~)~2~ |
| Authors of publication | Sun, Wei; Sun, Li-Zhi; Zhu, Teng-Teng; Zhao, Biao-Chun; Mi, Jin-Xiao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | i49 |
| a | 5.4168 ± 0.001 Å |
| b | 10.1048 ± 0.0019 Å |
| c | 12.183 ± 0.002 Å |
| α | 90° |
| β | 100.199 ± 0.003° |
| γ | 90° |
| Cell volume | 656.3 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0253 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for significantly intense reflections | 0.0741 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181271 (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 2/23/49. |
2234914.cif 2234914.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. |
2234914.cif 2234914.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234914.cif 2234914.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. | 2234914.cif 2234914.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234914.cif 2234914.hkl |
| 61531 | 2012-07-05 | cif/ Adding structures of 2234914 via cif-deposit CGI script. |
2234914.cif |
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Users of the data should acknowledge the original authors of the
structural data.