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Information card for entry 4339699
Preview
| Coordinates | 4339699.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C180 H142 Mn6 N24 O44 P6 S6 |
|---|---|
| Calculated formula | C180 H126 Mn6 N24 O44 P6 S6 |
| SMILES | c1(cc(ccc1)S(=O)(=O)[O-])P(O)(=[O][Mn]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3c1c1[n]2cccc1cc3)[OH2])O[Mn]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)OP(=O)(O)c1cc(S(=O)(=O)[O-])ccc1.[n]12cccc3ccc4c(c13)[n]([Mn]132([n]2cccc5ccc6ccc[n]1c6c25)[O]=P(c1cc(ccc1)S(=O)(=O)[O-])(O[Mn]12([n]5cccc6ccc7ccc[n]1c7c56)([n]1cccc5ccc6ccc[n]2c6c15)[O]=P(c1cc(ccc1)S(=O)(=O)[O])(O3)O)O)ccc4.O.O.O.c1(cc(S(=O)(=O)[O-])ccc1)P(O)(=[O][Mn]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)[OH2])O[Mn]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)OP(=O)(c1cc(S(=O)(=O)[O])ccc1)O.O.O.O |
| Title of publication | Novel manganese(II) sulfonate-phosphonates with dinuclear, tetranuclear, and hexanuclear clusters. |
| Authors of publication | Du, Zi-Yi; Prosvirin, Andrey V.; Mao, Jiang-Gao |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 23 |
| Pages of publication | 9884 - 9894 |
| a | 14.5331 ± 0.0017 Å |
| b | 15.438 ± 0.002 Å |
| c | 22.174 ± 0.003 Å |
| α | 83.964 ± 0.005° |
| β | 79.984 ± 0.005° |
| γ | 64.913 ± 0.004° |
| Cell volume | 4434.3 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0707 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.1684 |
| Weighted residual factors for all reflections included in the refinement | 0.1783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264242 (current) | 2021-04-16 | cif/4 Fixing some Z values and formulae |
4339699.cif |
| 179499 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/96. |
4339699.cif |
| 117484 | 2014-06-15 | cif/ Adding structures of 4339699 via cif-deposit CGI script. |
4339699.cif |
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Users of the data should acknowledge the original authors of the
structural data.