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Information card for entry 2230631
Preview
| Coordinates | 2230631.cif |
|---|---|
| Structure factors | 2230631.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[aqua(di-2-pyridylamine- κ^2^<i>N</i>^2^,<i>N</i>^2'^)manganese(II)]-μ- 5-ferrocenylbenzene-1,3-dicarboxylato- κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^] methanol monosolvate monohydrate] |
|---|---|
| Formula | C29 H29 Fe Mn N3 O7 |
| Calculated formula | C29 H29 Fe Mn N3 O7 |
| SMILES | [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]7[c]8([cH]61)c1cc(cc(c1)C(=O)O[Mn]12([n]3ccccc3Nc3[n]1cccc3)([OH2])OC(=[O]2)c1cc([c]23[Fe]456789%10([cH]%11[cH]4[cH]5[cH]6[cH]7%11)[cH]([cH]8[cH]3%10)[cH]29)cc(c1)C(=O)O[Mn]1([n]2ccccc2Nc2[n]1cccc2)[OH2])C(=O)[O-].OC.O.OC.O |
| Title of publication | <i>catena</i>-Poly[[[aqua(di-2-pyridylamine-κ^2^<i>N</i>^2^,<i>N</i>^2'^)manganese(II)]-μ-5-ferrocenylbenzene-1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^] methanol monosolvate monohydrate] |
| Authors of publication | Liu, Wei; Zhang, Gang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m989 - m990 |
| a | 9.455 ± 0.0019 Å |
| b | 10.174 ± 0.002 Å |
| c | 15.153 ± 0.003 Å |
| α | 93.03 ± 0.03° |
| β | 99.94 ± 0.03° |
| γ | 94.72 ± 0.03° |
| Cell volume | 1427.6 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0531 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181228 (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 2/23/06. |
2230631.cif 2230631.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. |
2230631.cif 2230631.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230631.cif 2230631.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. | 2230631.cif 2230631.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230631.cif 2230631.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230631.cif 2230631.hkl |
| 22939 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230631 via cif-deposit CGI script. |
2230631.cif |
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