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Information card for entry 2228592
Preview
Coordinates | 2228592.cif |
---|---|
Structure factors | 2228592.hkl |
Original IUCr paper | HTML |
Chemical name | Aqua[2-(3-carboxyphenoxy)acetato-κ<i>O</i>^1^]bis(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')manganese(II) dihydrate |
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Formula | C34 H28 Mn N4 O10 |
Calculated formula | C34 H28 Mn N4 O10 |
SMILES | [Mn]12([OH2])(OC(=O)COc3cc(cc(c3)C(=O)O)C(=O)[O-])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O.O |
Title of publication | Aqua[2-(3-carboxy-5-carboxylatophenoxy)acetato-κ<i>O</i>^1^]bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) dihydrate |
Authors of publication | Cai, Yi-Ni; Chen, Jing; Feng, Yun-Long |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 12 |
Pages of publication | m1641 - m1642 |
a | 8.1024 ± 0.0002 Å |
b | 22.3106 ± 0.0006 Å |
c | 17.5381 ± 0.0005 Å |
α | 90° |
β | 99.212 ± 0.002° |
γ | 90° |
Cell volume | 3129.46 ± 0.15 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for significantly intense reflections | 0.0381 |
Weighted residual factors for significantly intense reflections | 0.1038 |
Weighted residual factors for all reflections included in the refinement | 0.117 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181206 (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 2/22/85. |
2228592.cif 2228592.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. |
2228592.cif 2228592.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228592.cif 2228592.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. | 2228592.cif 2228592.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228592.cif 2228592.hkl |
11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228592.cif 2228592.hkl |
5803 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228592, 2228593, 2228594, 2228595, 2228596, 2228597, 2228598, 2228599, 2228600, 2228601 via cif-deposit CGI script. |
2228592.cif |
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Users of the data should acknowledge the original authors of the
structural data.