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Information card for entry 2229237
Preview
| Coordinates | 2229237.cif |
|---|---|
| Structure factors | 2229237.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[aquachloridomanganese(II)]-bis[μ-1,1'-(oxydi-<i>p</i>- phenylene)di-1<i>H</i>-imidazole-κ^2^<i>N</i>^3^:<i>N</i>^3'^]] chloride dimethylformamide monosolvate monohydrate] |
|---|---|
| Formula | C39 H39 Cl2 Mn N9 O5 |
| Calculated formula | C39 H39 Cl2 Mn N9 O5 |
| SMILES | [Mn]1(Cl)([OH2])[n]2cn(cc2)c2ccc(cc2)Oc2ccc(cc2)n2cc[n](c2)[Mn](Cl)([OH2])([n]2ccn(c3ccc(Oc4ccc(n5cncc5)cc4)cc3)c2)([n]2ccn(c3ccc(Oc4ccc(n5c[n]1cc5)cc4)cc3)c2)[n]1cn(cc1)c1ccc(Oc2ccc(n3ccnc3)cc2)cc1.O=CN(C)C.O.[Cl-].O=CN(C)C.O.[Cl-] |
| Title of publication | <i>catena</i>-Poly[[[aquachloridomanganese(II)]-bis[μ-1,1'-(oxydi-<i>p</i>-phenylene)di-1<i>H</i>-imidazole-κ^2^<i>N</i>^3^:<i>N</i>^3'^]] chloride dimethylformamide monosolvate monohydrate] |
| Authors of publication | Mu, Xiao-Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | m166 - m167 |
| a | 12.6167 ± 0.0014 Å |
| b | 12.6183 ± 0.0014 Å |
| c | 13.5274 ± 0.0015 Å |
| α | 74.801 ± 0.002° |
| β | 69.388 ± 0.002° |
| γ | 85.582 ± 0.002° |
| Cell volume | 1944.9 ± 0.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181213 (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 2/22/92. |
2229237.cif 2229237.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. |
2229237.cif 2229237.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229237.cif 2229237.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. | 2229237.cif 2229237.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229237.cif 2229237.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229237.cif 2229237.hkl |
| 12328 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229237 via cif-deposit CGI script. |
2229237.cif |
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