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Information card for entry 2018325
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| Coordinates | 2018325.cif |
|---|---|
| Structure factors | 2018325.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis(3,3',5,5'-tetramethyl-4,4'-bi-1<i>H</i>-pyrazole-2,2'-diium) α-dodecamolybdo(VI)silicate tetrahydrate |
|---|---|
| Formula | C20 H40 Mo12 N8 O44 Si |
| Calculated formula | C20 H40 Mo12 N8 O44 Si |
| SMILES | Cc1c(c2c(C)[nH][nH+]c2C)c(C)[nH+][nH]1.[nH]1[nH+]c(c(c1C)c1c([nH][nH+]c1C)C)C.O=[Mo]1234O[Mo]567(O[Mo]89%10(=O)O[Mo]%11%12(O[Mo]%13%14%15(=O)O[Mo]%16%17%18(=O)O[Mo]%19%20(=O)(O1)O[Mo]1(=O)(O2)(O8)O[Mo](=O)(O%16)(O%13)(O9)[O]%15%18[Si]([O]6%10%12)([O]4%201)[O]12[Mo]4(O5)(O3)(O[Mo]1(=O)(O%19)(O%17)O[Mo]2(=O)(O%14)(O%11)O4)=O)(=O)O7)=O.O.O.O.O |
| Title of publication | New organic‒inorganic frameworks incorporating iso- and heteropolymolybdate units and a 3,3',5,5'-tetramethyl-4,4'-bi-1<i>H</i>-pyrazole-2,2'-diium multiple hydrogen-bond donor |
| Authors of publication | Lukashuk, Liliana V.; Lysenko, Andrey B.; Krautscheid, Harald; Domasevitch, Konstantin V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m378 - m383 |
| a | 22.5418 ± 0.0014 Å |
| b | 20.4965 ± 0.001 Å |
| c | 12.5203 ± 0.0008 Å |
| α | 90° |
| β | 110.27 ± 0.008° |
| γ | 90° |
| Cell volume | 5426.5 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0323 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0552 |
| Weighted residual factors for all reflections included in the refinement | 0.056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.907 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180852 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/83. |
2018325.cif 2018325.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018325.cif 2018325.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018325.cif 2018325.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. | 2018325.cif 2018325.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018325.cif 2018325.hkl |
| 31708 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018324, 2018325 via cif-deposit CGI script. |
2018325.cif |
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