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Information card for entry 4507841
Preview
| Coordinates | 4507841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H94 Mo12 N4 Na8 O90 P8 |
|---|---|
| Calculated formula | C28 H28 Mo12 N4 Na8 O90 P8 |
| SMILES | [nH+]1cc(CC23P4(=O)O[Mo]56(O[Mo]78(OP9(=O)[O]%10[Mo]%11%12(OC9(Cc9c[nH+]ccc9)P(=O)([O]%11[Mo]%10(O%12)(=O)(=O)O8)O7)(=O)=O)(=O)O[Mo]78(=O)(O[Mo]9%10(=O)(=O)O[Mo]%11%12(OC(Cc%13c[nH+]ccc%13)(P(=O)(O7)[O]%10%12)P(=O)(O8)[O]9%11)(=O)=O)O[Mo]78(O6)(=O)O[Mo]69(=O)(=O)O[Mo]%10%11([O]6P(=O)(C(P(=O)(O8)[O]9%10)(Cc6c[nH+]ccc6)O%11)O7)(=O)=O)(=O)O[Mo]67(=O)(=O)O[Mo]([O]46)([O]7P2(=O)O5)(=O)(=O)O3)ccc1.[Na+].O.O.O.[Na+].O.[Na+].O.O.O.O.O.[Na+].O.O.[Na+].[Na+].O.[Na+].O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Assembly of Dimeric and Tetrameric Complexes of Polyoxomolybdobisphosphonates Built from [(Mo3O8){O3PC(O)(CH2-3-C5NH5)PO3}]2‒Subunits |
| Authors of publication | Yang, Lu; Zhou, Zhen; Ma, Pengtao; Wang, Jingping; Niu, Jingyang |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 6 |
| Pages of publication | 2540 |
| a | 17.799 ± 0.003 Å |
| b | 17.815 ± 0.003 Å |
| c | 19.653 ± 0.003 Å |
| α | 92.461 ± 0.003° |
| β | 90.371 ± 0.002° |
| γ | 117.609 ± 0.002° |
| Cell volume | 5514.6 ± 1.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0728 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1342 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179614 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/78. |
4507841.cif |
| 87113 | 2013-07-14 | cif/ Adding structures of 4507840, 4507841 via cif-deposit CGI script. |
4507841.cif |
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Users of the data should acknowledge the original authors of the
structural data.