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Information card for entry 7015365
Preview
| Coordinates | 7015365.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H64 Cl Cr Mn2 N6 O22 |
|---|---|
| Calculated formula | C52 H64 Cl Cr Mn2 N6 O22 |
| SMILES | COc1c2c(C=[N]3CC[N]4=Cc5cccc(c5O[Mn]34(O2)([OH2])[OH][Cr]234([N](=Cc5ccccc5O4)CC[N]2=Cc2ccccc2O3)[OH][Mn]234([N](CC[N]2=Cc2c(c(ccc2)OC)O4)=Cc2cccc(c2O3)OC)[OH2])OC)ccc1.Cl(=O)(=O)(=O)[O-].O.O.O.O |
| Title of publication | Synthesis, structure, magnetic properties and DFT calculations of two hydroxo-bridged complexes based on Mn(III)(Schiff-Bases). |
| Authors of publication | Zhou, Hong-Bo; Wang, Hui-Sheng; Chen, Ying; Xu, Yong-Lu; Song, Xiao-Jiao; Song, You; Zhang, Yi-Quan; You, Xiao-Zeng |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 22 |
| Pages of publication | 5999 - 6006 |
| a | 18.953 ± 0.005 Å |
| b | 13.837 ± 0.003 Å |
| c | 24.997 ± 0.006 Å |
| α | 90° |
| β | 109.077 ± 0.005° |
| γ | 90° |
| Cell volume | 6196 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0965 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1676 |
| Weighted residual factors for all reflections included in the refinement | 0.1782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7015365.cif |
| 179857 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/53. |
7015365.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015365.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015365.cif |
| 21136 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7015365, 7015366 via cif-deposit CGI script. |
7015365.cif |
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