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Information card for entry 4500172
Preview
| Coordinates | 4500172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CoMo12P-DEF |
|---|---|
| Formula | C36 H90 Co Mo12 N12 O46 P |
| Calculated formula | C36 H90 Co Mo12 N12 O46 P |
| SMILES | [Mo]1234(O[Mo]567(O[Mo]89%10(=O)O[Mo]%11%12%13(=O)O[Mo]%14%15%16(=O)O[Mo]%17%18%19(=O)O[Mo]%20(=O)([O]3([Mo](O8)(O2)(O%20)(O%12)=O)=P23[O]8%19[Mo](O6)(=O)(O1)(O[Mo]18(O%18)(O[Mo](O%15)(O%11)(O[Mo](=O)(O5)(O9)([O]7%102)O1)(=O)[O]%13%163)=O)O%17)(O%14)O4)=O)=O.[Co]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.N(CC)(C=O)CC.N(C=O)(CC)CC.N(CC)(CC)C=O.N(CC)(C=O)CC.N(CC)(C=O)CC.N(C=O)(CC)CC |
| Title of publication | Structural and Selective Gas Adsorption Studies of Polyoxometalate and Tris(ethylenediamine) Cobalt(III) Based Ionic Crystals |
| Authors of publication | Dey, Chandan; Das, Raja; Pachfule, Pradip; Poddar, Pankaj; Banerjee, Rahul |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 139 |
| a | 14.395 ± 0.003 Å |
| b | 19.836 ± 0.004 Å |
| c | 28.009 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7998 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0886 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.944 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179532 (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 4/50/01. |
4500172.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500172.cif |
| 34383 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500171, 4500172, 4500173, 4500174, 4500175, 4500176, 4500177 via cif-deposit CGI script. |
4500172.cif |
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Users of the data should acknowledge the original authors of the
structural data.